diff --git a/.gitignore b/.gitignore
index 5e74ce7dce02d16d93e2ab940cc21e5dead04fc1..36f0ca346a3c6ec32c3024338912d9631190040b 100644
--- a/.gitignore
+++ b/.gitignore
@@ -10,6 +10,8 @@
 *.dll
 *.sw?
 *.exe
+*.gcda
+*.gcno
 a.out
 makefile.dep
 /Makefile.conf
diff --git a/.travis.yml b/.travis.yml
index bed253a66caa69ec2b0d971d184abeb7be5052b5..798c330821410821d40490198235755fd97fadc8 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -24,11 +24,7 @@ matrix:
   - os: linux
     dist: trusty
     sudo: required
-    env: CPPCHECK=yes CPPCHECK_VERSION=1.71
-  - os: linux
-    dist: trusty
-    sudo: required
-    env: CPPCHECK=yes CPPCHECK_VERSION=1.74
+    env: CPPCHECK=yes CPPCHECK_VERSION=1.75
 # then check with different optimization flags
   - os: linux
     dist: trusty
@@ -46,21 +42,26 @@ matrix:
     env: PLUMED_CC=mpicc PLUMED_CXX=mpic++  PLUMED_CXXFLAGS=-O3 LAPACK=yes CONFIG_FLAGS="--disable-external-lapack"
 # osx serial
   - os: osx
+    osx_image: xcode7.3
     env: PLUMED_CC=clang PLUMED_CXX=clang++ PLUMED_CXXFLAGS=-O3
 # osx parallel
   - os: osx
+    osx_image: xcode7.3
     env: PLUMED_CC=mpicc PLUMED_CXX=mpic++  PLUMED_CXXFLAGS=-O3
 # osx serial macports
   - os: osx
+    osx_image: xcode7.3
     env: PLUMED_MACPORTS="plumed"
 # osx serial macports debug variant
   - os: osx
+    osx_image: xcode7.3
     env: PLUMED_MACPORTS="plumed +crystallization +manyrestraints +adjmat"
 # I don't put any mpi variant with macports since it takes too long to compile
-  allow_failures:
-# I allow this to fail temporarily
-    - env: CPPCHECK=yes CPPCHECK_VERSION=1.74
-# Possible additional variables:
+## This command can be used to allow failures:
+##  allow_failures:
+## # I allow this to fail temporarily
+##    - env: CPPCHECK=yes CPPCHECK_VERSION=1.74
+## Possible additional variables:
 #   VALGRIND=yes to make valgrind tests, only when log contains string [valgrind]
 install:
 # setup environment to allow install on the home directory
@@ -83,6 +84,8 @@ install:
 # cppcheck:
 # I use 1.71 since 1.72 seems to report a lot of false positive
   - if test "$CPPCHECK" == yes ; then  ./.travis/install.cppcheck $CPPCHECK_VERSION ; fi
+# for plumedcheck I need latest gawk
+  - if test "$CPPCHECK" == yes ; then  ./.travis/install.gawk ; fi
 # installation of these packages takes a lot of time
 # we do it only when needed
   - if test "$PLUMED_CXX" == "mpic++" -a "$TRAVIS_OS_NAME" == "linux" ; then sudo apt-get install -y libopenmpi-dev openmpi-bin ; fi
@@ -90,30 +93,39 @@ install:
   - if test "$MAKEDOC" == yes ; then sudo apt-get install -y graphviz            ; fi
 # install doxygen-latex
   - if test "$MAKEDOC" == yes ; then sudo apt-get install -y doxygen-latex ; fi
+# install lcov
+  - if test "$MAKEDOC" == yes ; then sudo apt-get install -y lcov ; fi
 # then replace doxygen with the desided version
 # I use 1.8.10 instead of 1.8.11 since it looks like 1.8.11 have troubles with
 # non case sensitive files (it writes capitalized filenames)
-  - if test "$MAKEDOC" == yes ; then ./.travis/install.doxygen Release_1_8_10 ; fi
+  - if test "$MAKEDOC" == yes ; then ./.travis/install.doxygen Release_1_8_12 ; fi
   - if test "$VALGRIND" == yes ; then sudo apt-get install -y valgrind           ; fi
   - if test "$LAPACK" == yes ; then sudo apt-get -y install libatlas-base-dev      ; fi
 # moreover, we hardcode path to dynamic library, required for xdrfile to link properly
 # I do it only when LD_LIBRARY_PATH is non blank, since otherwise clang gives problems
   - if test -n "$LD_LIBRARY_PATH" ; then PLUMED_LDFLAGS="-Wl,-rpath,$LD_LIBRARY_PATH" ; fi
 # macports related stuff
-  - if test -n "$PLUMED_MACPORTS" ; then stty rows 40 columns 80 ; fi
-  - if test -n "$PLUMED_MACPORTS" ; then wget https://distfiles.macports.org/MacPorts/MacPorts-2.3.4.tar.bz2 && tar xvfj MacPorts-2.3.4.tar.bz2 ; fi
-  - if test -n "$PLUMED_MACPORTS" ; then cd MacPorts-2.3.4 && ./configure && sudo make install && cd - && sudo rm -fr MacPorts-2.3.4 ; fi
+  - if test -n "$PLUMED_MACPORTS" ; then export COLUMNS=80 ; fi
+# install macports from source:
+#  - if test -n "$PLUMED_MACPORTS" ; then wget https://distfiles.macports.org/MacPorts/MacPorts-2.3.4.tar.bz2 && tar xvfj MacPorts-2.3.4.tar.bz2 ; fi
+#  - if test -n "$PLUMED_MACPORTS" ; then cd MacPorts-2.3.4 && ./configure && sudo make install && cd - && sudo rm -fr MacPorts-2.3.4 ; fi
+# install macports from binary (faster):
+  - if test -n "$PLUMED_MACPORTS" ; then wget https://distfiles.macports.org/MacPorts/MacPorts-2.3.4-10.11-ElCapitan.pkg ; fi
+  - if test -n "$PLUMED_MACPORTS" ; then sudo installer -pkg MacPorts-2.3.4-10.11-ElCapitan.pkg -target / ; fi
   - if test -n "$PLUMED_MACPORTS" ; then export PATH=/opt/local/bin:$PATH ; fi
   - if test -n "$PLUMED_MACPORTS" ; then sudo port -v selfupdate ; fi
   - if test -n "$PLUMED_MACPORTS" ; then make macports ; fi
   - if test -n "$PLUMED_MACPORTS" ; then ./.travis/config.macports.sh ; fi
 
 script:
-# we enable crystallization and manyrestraints modules
-  - CONFIG_FLAGS="$CONFIG_FLAGS --enable-modules=crystallization:manyrestraints:adjmat"
+# make sure all modules are enabled
+  - CONFIG_FLAGS="$CONFIG_FLAGS --enable-modules=all"
 # we enable fftw, which is off by default
   - CONFIG_FLAGS="$CONFIG_FLAGS --enable-fftw"
   - if test "$MAKEDOC" == yes ; then CONFIG_FLAGS="$CONFIG_FLAGS --enable-pdfdoc" ; fi
+  - if test "$MAKEDOC" == yes ; then CONFIG_FLAGS="$CONFIG_FLAGS --enable-gcov" ; fi
+# when running lcov plumed should be compiled with -O0
+  - if test "$MAKEDOC" == yes ; then PLUMED_CXXFLAGS=-O0 ; fi
 
 # BUILD:
 # this is done only if PLUMED_CXX is defined
@@ -124,12 +136,15 @@ script:
   - if test "$PLUMED_CXX" ; then make install prefix="$HOME/opt" ; fi
 
 # build using macports
+# this is required for some misterious reason:
+  - if test -n "$PLUMED_MACPORTS" ; then sudo port install flex +universal ; fi
   - if test -n "$PLUMED_MACPORTS" ; then sudo port install $PLUMED_MACPORTS ; fi
 
 # TEST:
   - if test "$VALGRIND" == yes ; then OPT=valgrind ; else OPT="" ; fi
   - if test "$PLUMED_CXX" || test -n "$PLUMED_MACPORTS" ; then make -C regtest $OPT ; fi
   - if test "$MAKEDOC" == yes ; then make -C regtest copytodoc ; fi
+  - if test "$MAKEDOC" == yes ; then make -C developer-doc coverage ; fi
   - if test "$MAKEDOC" == yes ; then make doc >/dev/null ; fi
   - if test "$PLUMED_CXX" || test -n "$PLUMED_MACPORTS" ; then make -C regtest checkfail ; fi
 
@@ -138,6 +153,8 @@ script:
 # notice that this is done automatically in build
   - if test "$CPPCHECK" == yes ; then make -C src/lib/ dirslinks ; fi
 # then we do cppcheck
-  - if test "$CPPCHECK" == yes ; then make cppcheck ; fi
+# notice that with make codecheck we also run the maketools/plumedcheck
+# script which check if coding policies are satisfied
+  - if test "$CPPCHECK" == yes ; then make codecheck ; fi
 after_success:
   - if test "$MAKEDOC" == yes ; then ./.travis/pushdoc ; fi 
diff --git a/.travis/install.gawk b/.travis/install.gawk
new file mode 100755
index 0000000000000000000000000000000000000000..a0a66370e1e15898f13584906b7848782649cd02
--- /dev/null
+++ b/.travis/install.gawk
@@ -0,0 +1,14 @@
+#! /bin/bash
+
+set -e
+set -x
+
+echo "installing latest gawk"
+wget http://git.savannah.gnu.org/cgit/gawk.git/snapshot/gawk-4.1.4.tar.gz
+tar xzf gawk-4.1.4.tar.gz
+cd gawk-4.1.4
+./configure --prefix="$HOME/opt"
+make -j 4
+make install
+cd ../
+
diff --git a/.travis/pushdoc b/.travis/pushdoc
index bb5db67d6df1098870986b724b9395f7f16d1294..cbc8499b65b752ccd9424bf631e684c7792e251f 100755
--- a/.travis/pushdoc
+++ b/.travis/pushdoc
@@ -15,6 +15,7 @@ cp -R $root/user-doc/{html,manual.pdf} user-doc/
 test -d $root/user-doc/regtests && cp -R $root/user-doc/regtests user-doc/ || true
 mkdir developer-doc
 cp -R $root/developer-doc/html developer-doc/
+test -d $root/developer-doc/coverage && cp -R $root/developer-doc/coverage developer-doc || true
 
 # This file should be here, it is needed otherwise
 # files beginning with _ are skipped
diff --git a/CHANGES/v2.2.txt b/CHANGES/v2.2.txt
index 280db0b8434a5da4e15040ad0e4d62d0ff0b090c..0e98880c7dd56aa5bddd1ca80e7d4640ac3e7e8b 100644
--- a/CHANGES/v2.2.txt
+++ b/CHANGES/v2.2.txt
@@ -173,6 +173,12 @@ For users:
 - Fix a bug in \ref PBMETAD when biasing periodic and not periodic collective variables at the same time 
 - GSL library is now treated by `./configure` in the same way as other libraries, that is `-lgsl -lgslcblas` are only
   added if necessary.
+- Fix a bug in \ref METAD when using INTERVAL and ADAPTIVE gaussians at the same time
+- Updated gromacs patch for 5.1.x to 5.1.4
+- Fix a performance regression in the calculate loop where derivatives and forces were set to zero even if an action
+  was not active, this is relevant for postprocessing and for the on-the-fly analysis
+- Torsion calculation has been made slightly faster and improved so as to provide correct
+  derivatives even for special angles (e.g. +pi/2 and -pi/2).
 
 For developers:
 - Macports portile is now tested on travis at every plumed push.
diff --git a/CHANGES/v2.3.txt b/CHANGES/v2.3.txt
index cec0a42d3bc1f3f0f6f3b1ffdfc38e7e747583c5..02812fa5ab956707b525c89bcd91f4be50a6a6b3 100644
--- a/CHANGES/v2.3.txt
+++ b/CHANGES/v2.3.txt
@@ -42,7 +42,6 @@ Changes from version 2.2 which are relevant for users:
   - \ref CS2BACKBONE is now native in PLUMED removing the need to link ALMOST, small syntax differences
   - \ref CS2BACKBONE, \ref NOE, \ref RDC, removed the keyword ENSEMBLE: now ensemble averages can only be calculated using \ref ENSEMBLE
   - \ref RDC, syntax changes
-  - \ref CONSTANT, syntax changes and added the possibility of storing more values as components with or without derivatives
   - It is not possible anymore to select modules using `modulename.on` and `modulename.off` files. Use `./configure --enable-modules` instead.
 - New actions:
   - \ref FIXEDATOM
@@ -95,6 +94,7 @@ Changes from version 2.2 which are relevant for users:
   - \ref ENSEMBLE added keywords for weighted averages, and calculation of higher momenta
   - \ref MOLINFO now allows single atoms to be picked by name.
   - \ref FIT_TO_TEMPLATE now supports optimal alignment.
+  - \ref CONSTANT added the possibility of storing more values as components with or without derivatives
 - Other features:
   - Added a plumed-config command line tool. Can be used to inspect configuration also when cross compiling.
   - Added a `--mpi` option to `plumed`, symmetric to `--no-mpi`. Currently, it has no effect (MPI is initialized by default when available).
@@ -113,15 +113,26 @@ For developers:
 Fixes in beta
 -------------
 
-Fixes since 2.3b. Relevant things could be merged in the changelog above when we relase 2.3.0
+Fixes since 2.3b. Relevant things could be merged in the changelog above when we release 2.3.0
 
 - Fixed critical pragma in openmp of Colvar. This could have lead to wrong virial accumulation.
 - Extended checkpoint infrastracture, now \ref METAD and \ref PBMETAD will write GRIDS also on checkpoint step (only the GROMACS patch
   is currently using the checkpointing interface)
+- Fixed a bug in \ref PBMETAD that was preventing the writing of GRIDS if a hill was not added in that same step 
 - GSL library is now searched by default during `./configure`.
 - Removed IMD modules. In case someone is interested in restoring it, please contact the PLUMED developers.
 - (for developers) Active modules to enable regtests are chosen using `plumed config`.
-- New CV for Jcouplings
+- New CV: \ref JCOUPLING
+- New CV: \ref ERMSD
 - \ref PUCKERING now supports 6 membered rings.
-
+- Tutorials have been (partially) updated to reflect some of the changes in the syntax
+- gromacs 5.1.x patch updated to 5.1.4
+- gromacs 2016.x patch updated to 2016.1
+- LAMMPS patch updated to support multiple walkers and report plumed bias to LAMMPS (thanks to Pablo Piaggi).
+- When using \ref METAD with file-based multple walkers and parallel jobs (i.e. mpirun) extra suffix is not added (thanks to Marco De La Pierre).
+- Parser now reports errors when passing numbers that cannot be parsed instead of silently replacing their default value. See \issue{104}.
+- (for developers) A script is available to check if source code complies plumed standard. Notice that this script is run together with cppcheck on travis-ci.
+- (for developers) Cppcheck on travis-ci has been updated to 1.75. Several small issues triggering errors on 1.75 were fixed (e.g. structures passed by value
+   are now passed by const ref) and false positives marked as such.
+- (for developers) Added coverage scan.
 */
diff --git a/CHANGES/v2.4.txt b/CHANGES/v2.4.txt
index 48d5278ed2812c1abe6cd960bc0e3765563099ad..24dde13aae8c0afca8a67a6ad4d91c89b762436d 100644
--- a/CHANGES/v2.4.txt
+++ b/CHANGES/v2.4.txt
@@ -4,4 +4,8 @@
 
 This page contains changes that will end up in 2.4
 
+Changes from version 2.3 which are relevant for users:
+  - \ref PBMETAD: multiple walkers using files (thanks to Marco De La Pierre).
+  - \ref PBMETAD: adaptive gaussians 
+
 */
diff --git a/Makefile b/Makefile
index bc6d0a54c8d2731cbe020c1f82007e7c6cc6c290..4e98184594d615111526acb517ecff684db7a362 100644
--- a/Makefile
+++ b/Makefile
@@ -9,7 +9,7 @@ SUBDIRS := $(SRCDIRS) user-doc developer-doc regtest macports
 SUBDIRSCLEAN:=$(addsuffix .clean,$(SUBDIRS))
 
      
-.PHONY: all lib clean $(SRCDIRS) doc docclean check cppcheck distclean all_plus_docs macports
+.PHONY: all lib clean $(SRCDIRS) doc docclean check cppcheck distclean all_plus_docs macports codecheck plumedcheck
 
 # if machine dependent configuration has been found:
 ifdef GCCDEP
@@ -91,6 +91,12 @@ docclean:
 cppcheck:
 	$(MAKE) -C src cppcheck
 
+codecheck:
+	$(MAKE) -C src codecheck
+
+plumedcheck:
+	$(MAKE) -C src plumedcheck
+
 macports:
 	$(MAKE) -C macports
 
diff --git a/README b/README
index 6d72976670dcb2db52c544df474e23d06c7fa010..341cc3fd083084d37d79a92f2a8233bc63250ec8 100644
--- a/README
+++ b/README
@@ -5,7 +5,6 @@ COPYING.LESSER  : license
 Makefile        : makefile
 PEOPLE          : list of authors
 README          : this file
-README.git      : quick reference for git
 configurations/ : template configuration files
 configure       : configuration script
 developer-doc   : developer documentation
diff --git a/configure b/configure
index 8f15791a4b2192a7d3af32a4b7757b4dc2d1ca6d..eda363efcf5554e750586b2f6633b7dae06d89af 100755
--- a/configure
+++ b/configure
@@ -697,6 +697,7 @@ enable_modules
 enable_doc
 enable_pdfdoc
 enable_debug
+enable_gcov
 enable_basic_warnings
 enable_fussy
 enable_debug_glibcxx
@@ -1359,6 +1360,7 @@ Optional Features:
   --enable-doc            enable documentation, default: yes
   --enable-pdfdoc         enable pdf version of the manual, default: no
   --enable-debug          enable debugging, default: no
+  --enable-gcov           enable gcov to estimate code coverage, default: no
   --enable-basic-warnings enable basic warnings, default: yes
   --enable-fussy          enable fussy warnings, default: no
   --enable-debug-glibcxx  enable enable boundary check, default: no
@@ -2462,6 +2464,24 @@ fi
 
 
 
+gcov=
+# Check whether --enable-gcov was given.
+if test "${enable_gcov+set}" = set; then :
+  enableval=$enable_gcov; case "${enableval}" in
+             (yes) gcov=true ;;
+             (no)  gcov=false ;;
+             (*)   as_fn_error $? "wrong argument to --enable-gcov" "$LINENO" 5 ;;
+  esac
+else
+  case "no" in
+             (yes) gcov=true ;;
+             (no)  gcov=false ;;
+  esac
+
+fi
+
+
+
 basic_warnings=
 # Check whether --enable-basic-warnings was given.
 if test "${enable_basic_warnings+set}" = set; then :
@@ -4519,6 +4539,59 @@ rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 
 fi
 
+if test $gcov == true
+then
+
+  save_CXXFLAGS="$CXXFLAGS"
+  CXXFLAGS="$CXXFLAGS --coverage"
+  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts --coverage" >&5
+$as_echo_n "checking whether $CXX accepts --coverage... " >&6; }
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+int
+main ()
+{
+
+  ;
+  return 0;
+}
+_ACEOF
+if ac_fn_cxx_try_compile "$LINENO"; then :
+
+      cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+int
+main ()
+{
+
+  ;
+  return 0;
+}
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: not linking" >&5
+$as_echo "not linking" >&6; }; CXXFLAGS="$save_CXXFLAGS"
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS"
+
+fi
+rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
+
+  CFLAGS="$CFLAGS --coverage"
+  LDFLAGS="$CFLAGS --coverage"
+  STATIC_LIBS="$STATIC_LIBS --coverage"
+fi
+
 if test $fussy == true
 then
 
diff --git a/configure.ac b/configure.ac
index 6a63de2515dad40640c37c3d132462da4910bfcc..b9ecf5beca7dcd5c71370523c3220f583dc00891 100644
--- a/configure.ac
+++ b/configure.ac
@@ -162,6 +162,7 @@ AC_ARG_ENABLE([modules],
 PLUMED_CONFIG_ENABLE([doc],[doc],[documentation],[yes])
 PLUMED_CONFIG_ENABLE([pdfdoc],[pdfdoc],[pdf version of the manual],[no])
 PLUMED_CONFIG_ENABLE([debug],[debug],[debugging],[no])
+PLUMED_CONFIG_ENABLE([gcov],[gcov],[gcov to estimate code coverage],[no])
 PLUMED_CONFIG_ENABLE([basic_warnings],[basic-warnings],[basic warnings],[yes])
 PLUMED_CONFIG_ENABLE([fussy],[fussy],[fussy warnings],[no])
 PLUMED_CONFIG_ENABLE([debug_glibcxx],[debug-glibcxx],[enable boundary check],[no])
@@ -259,6 +260,14 @@ then
   PLUMED_CHECK_CXXFLAG([-g])
 fi
 
+if test $gcov == true
+then
+  PLUMED_CHECK_CXXFLAG([--coverage])
+  CFLAGS="$CFLAGS --coverage"
+  LDFLAGS="$CFLAGS --coverage"
+  STATIC_LIBS="$STATIC_LIBS --coverage"
+fi
+
 if test $fussy == true
 then
   PLUMED_CHECK_CXXFLAG([-Wextra])
diff --git a/developer-doc/.gitignore b/developer-doc/.gitignore
index 9a6b1538130646a7d61100d7beb59b4c3a0d1bbc..81d753315ea314b48f52da9f5b4ee0da2a6139be 100644
--- a/developer-doc/.gitignore
+++ b/developer-doc/.gitignore
@@ -4,4 +4,5 @@
 /automatic
 /*PP.txt
 /links-to-user-manual.txt
+/coverage
 
diff --git a/developer-doc/Intro.txt b/developer-doc/Intro.txt
index fbb5c07a2252e4417874a2fd6b37ca0756845f5a..a32d7147181f5de134bc8ad632722f047a68fe9f 100644
--- a/developer-doc/Intro.txt
+++ b/developer-doc/Intro.txt
@@ -25,6 +25,11 @@ However, do feel free to provide alternative compilation options that incorperat
 Information about C++
 http://www.parashift.com/c++-faq-lite/
 
+\par Code Coverage
+
+This manual might  also contain a detailed analysis of which parts of the PLUMED code have been tested when compiling it.
+In case so, you will find it at <a href="../coverage/index.html"> this link </a>.
+
 \defgroup TOOLBOX Tool Box
 @{
 Classes providing basic tools in plumed.
@@ -97,4 +102,5 @@ This list is built automatically based on the PLUMED_REGISTER_ACTION macro.
 @}
 
 
+
 */
diff --git a/developer-doc/Makefile b/developer-doc/Makefile
index f83e0c889bce44e5c2855d0ef65b9bfb847f8971..aa8cbd94ee38c16f3a04eb829006fc6aef4e05c8 100644
--- a/developer-doc/Makefile
+++ b/developer-doc/Makefile
@@ -3,7 +3,7 @@ ifneq ($(MAKECMDGOALS),clean)
   -include ../Makefile.conf
 endif
 
-.PHONY: all clean
+.PHONY: all clean coverage
 
 all:
 ifeq ($(make_doc),yes)
@@ -13,4 +13,16 @@ ifeq ($(make_doc),yes)
 endif
 
 clean:
-	rm -fr automatic html latex *~ links-to-user-manual.txt
+	rm -fr automatic html latex *~ links-to-user-manual.txt coverage coverage.info
+
+coverage:
+	lcov -c -d ../src/ --output-file coverage.info
+# remove system headers:
+	lcov -r coverage.info "/opt/*" "/usr/*" -o coverage-tmp.info && mv coverage-tmp.info coverage.info
+# remove internal blas:
+	lcov -r coverage.info "*/blas/*.cpp" "*/blas/*.h" -o coverage-tmp.info && mv coverage-tmp.info coverage.info
+# remove internal lapack:
+	lcov -r coverage.info "*/lapack/*.cpp" "*/lapack/*.h" -o coverage-tmp.info && mv coverage-tmp.info coverage.info
+# remove internal molfile:
+	lcov -r coverage.info "*/molfile/*.cpp" "*/molfile/*.h" -o coverage-tmp.info && mv coverage-tmp.info coverage.info
+	genhtml -o coverage -t "plumed test coverage" coverage.info
diff --git a/patches/gromacs-2016.config b/patches/gromacs-2016.1.config
similarity index 67%
rename from patches/gromacs-2016.config
rename to patches/gromacs-2016.1.config
index 03f65f9e10a72823dcc4648c695166cffa631af6..4348d93fd2f9c9db2567ee332f7ba123c58b7abc 100644
--- a/patches/gromacs-2016.config
+++ b/patches/gromacs-2016.1.config
@@ -7,10 +7,15 @@ function plumed_preliminary_test(){
 
 function plumed_patch_info(){
 cat << EOF
-
 PLUMED can be incorporated into gromacs using the standard patching procedure.
 Patching must be done in the gromacs root directory  _before_ the cmake command is invoked.
 
+On clusters you may want to patch gromacs using the static version of plumed, in this case
+building gromacs can result in multiple errors. One possible solution is to configure gromacs
+with these additional options:
+
+cmake -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON
+
 To enable PLUMED in a gromacs simulation one should use
 mdrun with an extra -plumed flag. The flag can be used to
 specify the name of the PLUMED input file, e.g.:
@@ -22,3 +27,7 @@ For more information on gromacs you should visit http://www.gromacs.org
 EOF
 }
 
+plumed_before_patch(){
+  plumed_patch_info
+}
+
diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt
similarity index 98%
rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt
rename to patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt
index dfb7260dff9b42ff3f523c47e57fd639909f737e..ddd01e76ef4ad85ae7c67015daa51db8fb7d3a3c 100644
--- a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt
+++ b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt
@@ -123,8 +123,10 @@ list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOU
 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
 list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES})
 
-list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES})
-tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB})
+if(GMX_USE_TNG)
+    list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES})
+    tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB})
+endif()
 
 get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER)
 include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}")
diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt.preplumed
similarity index 98%
rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed
rename to patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt.preplumed
index fd321f1e1cbbe81b98e100baaeff7aabeebd6004..b7d9bf47da46e371f6dfbcddc33fe1a390d1d174 100644
--- a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed
+++ b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt.preplumed
@@ -121,8 +121,10 @@ list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOU
 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
 list(APPEND LIBGROMACS_SOURCES ${THREAD_MPI_SOURCES})
 
-list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES})
-tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB})
+if(GMX_USE_TNG)
+    list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES})
+    tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB})
+endif()
 
 get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER)
 include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}")
diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp
similarity index 99%
rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp
rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp
index 3bee45971a7e763451ebb77a43f40c0c2f2cb3eb..fef6c62d12f35194d7bcbdfcc9936d300201af04 100644
--- a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp
+++ b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp
@@ -366,7 +366,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                    TRUE, box);
     }
 
-    do_force_listed(wcycle, box, ir->fepvals, cr->ms,
+    do_force_listed(wcycle, box, ir->fepvals, cr,
                     idef, (const rvec *) x, hist, f, fr,
                     &pbc, graph, enerd, nrnb, lambda, md, fcd,
                     DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
@@ -456,8 +456,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                          * exclusion forces) are calculated, so we can store
                          * the forces in the normal, single fr->f_novirsum array.
                          */
-                        ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
-                                           cr, t, fr,
+                        ewald_LRcorrection(md->homenr, cr, nthreads, t, fr,
                                            md->chargeA, md->chargeB,
                                            md->sqrt_c6A, md->sqrt_c6B,
                                            md->sigmaA, md->sigmaB,
diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp.preplumed
index 107e00a8e7b3393ec0eaf42a07f584d29c6ea4eb..fa592e1993b0a7736fe2c524975858c6f2c0bf29 100644
--- a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed
+++ b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp.preplumed
@@ -359,7 +359,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                    TRUE, box);
     }
 
-    do_force_listed(wcycle, box, ir->fepvals, cr->ms,
+    do_force_listed(wcycle, box, ir->fepvals, cr,
                     idef, (const rvec *) x, hist, f, fr,
                     &pbc, graph, enerd, nrnb, lambda, md, fcd,
                     DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
@@ -449,8 +449,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                          * exclusion forces) are calculated, so we can store
                          * the forces in the normal, single fr->f_novirsum array.
                          */
-                        ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
-                                           cr, t, fr,
+                        ewald_LRcorrection(md->homenr, cr, nthreads, t, fr,
                                            md->chargeA, md->chargeB,
                                            md->sqrt_c6A, md->sqrt_c6B,
                                            md->sigmaA, md->sigmaB,
diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp
similarity index 99%
rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp
rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp
index 6282d144cb36d7f660aa4b952ed25a3757e0c24f..7585cdbe09ec09c994e52f6499b59efc9ddcc3d4 100644
--- a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp
+++ b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp
@@ -408,8 +408,6 @@ void init_em(FILE *fplog, const char *title,
 
         *top      = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
 
-        forcerec_set_excl_load(fr, *top);
-
         setup_bonded_threading(fr, &(*top)->idef);
 
         if (ir->ePBC != epbcNONE && !fr->bMolPBC)
@@ -626,9 +624,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
 
 {
     t_state *s1, *s2;
-    int      i;
     int      start, end;
-    rvec    *x1, *x2;
     real     dvdl_constr;
     int      nthreads gmx_unused;
 
@@ -661,7 +657,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     s2->natoms = s1->natoms;
     copy_mat(s1->box, s2->box);
     /* Copy free energy state */
-    for (i = 0; i < efptNR; i++)
+    for (int i = 0; i < efptNR; i++)
     {
         s2->lambda[i] = s1->lambda[i];
     }
@@ -670,18 +666,16 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     start = 0;
     end   = md->homenr;
 
-    x1 = s1->x;
-    x2 = s2->x;
-
     // cppcheck-suppress unreadVariable
     nthreads = gmx_omp_nthreads_get(emntUpdate);
 #pragma omp parallel num_threads(nthreads)
     {
-        int gf, i, m;
+        rvec *x1 = s1->x;
+        rvec *x2 = s2->x;
 
-        gf = 0;
+        int   gf = 0;
 #pragma omp for schedule(static) nowait
-        for (i = start; i < end; i++)
+        for (int i = start; i < end; i++)
         {
             try
             {
@@ -689,7 +683,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
                 {
                     gf = md->cFREEZE[i];
                 }
-                for (m = 0; m < DIM; m++)
+                for (int m = 0; m < DIM; m++)
                 {
                     if (ir->opts.nFreeze[gf][m])
                     {
@@ -707,13 +701,13 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
         if (s2->flags & (1<<estCGP))
         {
             /* Copy the CG p vector */
-            x1 = s1->cg_p;
-            x2 = s2->cg_p;
+            rvec *p1 = s1->cg_p;
+            rvec *p2 = s2->cg_p;
 #pragma omp for schedule(static) nowait
-            for (i = start; i < end; i++)
+            for (int i = start; i < end; i++)
             {
                 // Trivial OpenMP block that does not throw
-                copy_rvec(x1[i], x2[i]);
+                copy_rvec(p1[i], p2[i]);
             }
         }
 
@@ -736,7 +730,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
             }
             s2->ncg_gl = s1->ncg_gl;
 #pragma omp for schedule(static) nowait
-            for (i = 0; i < s2->ncg_gl; i++)
+            for (int i = 0; i < s2->ncg_gl; i++)
             {
                 s2->cg_gl[i] = s1->cg_gl[i];
             }
diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp.preplumed
index 3890e24e3734a167e3e6c9efab91a204945dcbc1..2d5290d4b9502a9d1f900089717a5b1578c490ed 100644
--- a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed
+++ b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp.preplumed
@@ -401,8 +401,6 @@ void init_em(FILE *fplog, const char *title,
 
         *top      = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
 
-        forcerec_set_excl_load(fr, *top);
-
         setup_bonded_threading(fr, &(*top)->idef);
 
         if (ir->ePBC != epbcNONE && !fr->bMolPBC)
@@ -582,9 +580,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
 
 {
     t_state *s1, *s2;
-    int      i;
     int      start, end;
-    rvec    *x1, *x2;
     real     dvdl_constr;
     int      nthreads gmx_unused;
 
@@ -617,7 +613,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     s2->natoms = s1->natoms;
     copy_mat(s1->box, s2->box);
     /* Copy free energy state */
-    for (i = 0; i < efptNR; i++)
+    for (int i = 0; i < efptNR; i++)
     {
         s2->lambda[i] = s1->lambda[i];
     }
@@ -626,18 +622,16 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     start = 0;
     end   = md->homenr;
 
-    x1 = s1->x;
-    x2 = s2->x;
-
     // cppcheck-suppress unreadVariable
     nthreads = gmx_omp_nthreads_get(emntUpdate);
 #pragma omp parallel num_threads(nthreads)
     {
-        int gf, i, m;
+        rvec *x1 = s1->x;
+        rvec *x2 = s2->x;
 
-        gf = 0;
+        int   gf = 0;
 #pragma omp for schedule(static) nowait
-        for (i = start; i < end; i++)
+        for (int i = start; i < end; i++)
         {
             try
             {
@@ -645,7 +639,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
                 {
                     gf = md->cFREEZE[i];
                 }
-                for (m = 0; m < DIM; m++)
+                for (int m = 0; m < DIM; m++)
                 {
                     if (ir->opts.nFreeze[gf][m])
                     {
@@ -663,13 +657,13 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
         if (s2->flags & (1<<estCGP))
         {
             /* Copy the CG p vector */
-            x1 = s1->cg_p;
-            x2 = s2->cg_p;
+            rvec *p1 = s1->cg_p;
+            rvec *p2 = s2->cg_p;
 #pragma omp for schedule(static) nowait
-            for (i = start; i < end; i++)
+            for (int i = start; i < end; i++)
             {
                 // Trivial OpenMP block that does not throw
-                copy_rvec(x1[i], x2[i]);
+                copy_rvec(p1[i], p2[i]);
             }
         }
 
@@ -692,7 +686,7 @@ static bool do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
             }
             s2->ncg_gl = s1->ncg_gl;
 #pragma omp for schedule(static) nowait
-            for (i = 0; i < s2->ncg_gl; i++)
+            for (int i = 0; i < s2->ncg_gl; i++)
             {
                 s2->cg_gl[i] = s1->cg_gl[i];
             }
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp
similarity index 99%
rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp
index 90633b424718f87debe8c579617e2cdc04c70a88..1a2da1d470ceea7b5ac1b6847b6c6aa9c2c7cbd8 100644
--- a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp
+++ b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp
@@ -434,8 +434,6 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     {
         top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
 
-        forcerec_set_excl_load(fr, top);
-
         state    = serial_init_local_state(state_global);
 
         atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp.preplumed
index 2a49aba4a37b3d20df5bb7b49f472fbf1f96000c..06c25f321404e012b870cfff79c5044308431b7e 100644
--- a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed
+++ b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp.preplumed
@@ -421,8 +421,6 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     {
         top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
 
-        forcerec_set_excl_load(fr, top);
-
         state    = serial_init_local_state(state_global);
 
         atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp.preplumed
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp.preplumed
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp
diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed
rename to patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp.preplumed
diff --git a/patches/gromacs-5.1.2.config b/patches/gromacs-5.1.4.config
similarity index 74%
rename from patches/gromacs-5.1.2.config
rename to patches/gromacs-5.1.4.config
index 97adeda473c03a4d2d6305ec2532afda8bc5fa59..ae65d400e7de4984db03a0a74349b1a50704db20 100644
--- a/patches/gromacs-5.1.2.config
+++ b/patches/gromacs-5.1.4.config
@@ -10,6 +10,12 @@ cat << EOF
 PLUMED can be incorporated into gromacs using the standard patching procedure.
 Patching must be done in the gromacs root directory  _before_ the cmake command is invoked.
 
+On clusters you may want to patch gromacs using the static version of plumed, in this case
+building gromacs can result in multiple errors. One possible solution is to configure gromacs
+with these additional options:
+
+cmake -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON
+
 To enable PLUMED in a gromacs simulation one should use
 mdrun with an extra -plumed flag. The flag can be used to
 specify the name of the PLUMED input file, e.g.:
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-5.1.4.diff/src/gromacs/CMakeLists.txt
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/gromacs/CMakeLists.txt
rename to patches/gromacs-5.1.4.diff/src/gromacs/CMakeLists.txt
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-5.1.4.diff/src/gromacs/CMakeLists.txt.preplumed
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/gromacs/CMakeLists.txt.preplumed
rename to patches/gromacs-5.1.4.diff/src/gromacs/CMakeLists.txt.preplumed
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp
rename to patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp
index c5fdbcbbfde8c7ffd2b30f4e994f8fbeb49c373f..d06924cfa07c514f9a54e001be6a5b5fca2cc71f 100644
--- a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp
+++ b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -483,8 +483,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                     *dvdlt_q  = 0;
                     *dvdlt_lj = 0;
 
-                    ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
-                                       cr, t, fr,
+                    ewald_LRcorrection(md->homenr, cr, nthreads, t, fr,
                                        md->chargeA, md->chargeB,
                                        md->sqrt_c6A, md->sqrt_c6B,
                                        md->sigmaA, md->sigmaB,
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp.preplumed
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp.preplumed
index d11bf98797cb09c62decffaa535145f606e9740d..c6d18a862ee109a32130b14b50c08caa66b9dcee 100644
--- a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/force.cpp.preplumed
+++ b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/force.cpp.preplumed
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -476,8 +476,7 @@ void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                     *dvdlt_q  = 0;
                     *dvdlt_lj = 0;
 
-                    ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
-                                       cr, t, fr,
+                    ewald_LRcorrection(md->homenr, cr, nthreads, t, fr,
                                        md->chargeA, md->chargeB,
                                        md->sqrt_c6A, md->sqrt_c6B,
                                        md->sigmaA, md->sigmaB,
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp
rename to patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp
index 9a90c5dba02d8139ef59c3eb9c2667949267101e..1caed3367c95d9113b08c558b304ccb2feafee0c 100644
--- a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp
+++ b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -383,8 +383,6 @@ void init_em(FILE *fplog, const char *title,
         *top      = gmx_mtop_generate_local_top(top_global, ir);
         *f_global = *f;
 
-        forcerec_set_excl_load(fr, *top);
-
         setup_bonded_threading(fr, &(*top)->idef);
 
         if (ir->ePBC != epbcNONE && !fr->bMolPBC)
@@ -595,9 +593,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
 
 {
     t_state *s1, *s2;
-    int      i;
     int      start, end;
-    rvec    *x1, *x2;
     real     dvdl_constr;
     int      nthreads gmx_unused;
 
@@ -625,7 +621,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     s2->natoms = s1->natoms;
     copy_mat(s1->box, s2->box);
     /* Copy free energy state */
-    for (i = 0; i < efptNR; i++)
+    for (int i = 0; i < efptNR; i++)
     {
         s2->lambda[i] = s1->lambda[i];
     }
@@ -634,24 +630,22 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     start = 0;
     end   = md->homenr;
 
-    x1 = s1->x;
-    x2 = s2->x;
-
     // cppcheck-suppress unreadVariable
     nthreads = gmx_omp_nthreads_get(emntUpdate);
 #pragma omp parallel num_threads(nthreads)
     {
-        int gf, i, m;
+        rvec *x1 = s1->x;
+        rvec *x2 = s2->x;
 
-        gf = 0;
+        int   gf = 0;
 #pragma omp for schedule(static) nowait
-        for (i = start; i < end; i++)
+        for (int i = start; i < end; i++)
         {
             if (md->cFREEZE)
             {
                 gf = md->cFREEZE[i];
             }
-            for (m = 0; m < DIM; m++)
+            for (int m = 0; m < DIM; m++)
             {
                 if (ir->opts.nFreeze[gf][m])
                 {
@@ -667,12 +661,12 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
         if (s2->flags & (1<<estCGP))
         {
             /* Copy the CG p vector */
-            x1 = s1->cg_p;
-            x2 = s2->cg_p;
+            rvec *p1 = s1->cg_p;
+            rvec *p2 = s2->cg_p;
 #pragma omp for schedule(static) nowait
-            for (i = start; i < end; i++)
+            for (int i = start; i < end; i++)
             {
-                copy_rvec(x1[i], x2[i]);
+                copy_rvec(p1[i], p2[i]);
             }
         }
 
@@ -688,7 +682,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
             }
             s2->ncg_gl = s1->ncg_gl;
 #pragma omp for schedule(static) nowait
-            for (i = 0; i < s2->ncg_gl; i++)
+            for (int i = 0; i < s2->ncg_gl; i++)
             {
                 s2->cg_gl[i] = s1->cg_gl[i];
             }
diff --git a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
index e70ceb8be27528e1ec7eb924bde71630c57d51fb..a6ffb5c793f445ef6779c929ac1548b8888f1648 100644
--- a/patches/gromacs-5.1.2.diff/src/gromacs/mdlib/minimize.cpp.preplumed
+++ b/patches/gromacs-5.1.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -376,8 +376,6 @@ void init_em(FILE *fplog, const char *title,
         *top      = gmx_mtop_generate_local_top(top_global, ir);
         *f_global = *f;
 
-        forcerec_set_excl_load(fr, *top);
-
         setup_bonded_threading(fr, &(*top)->idef);
 
         if (ir->ePBC != epbcNONE && !fr->bMolPBC)
@@ -551,9 +549,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
 
 {
     t_state *s1, *s2;
-    int      i;
     int      start, end;
-    rvec    *x1, *x2;
     real     dvdl_constr;
     int      nthreads gmx_unused;
 
@@ -581,7 +577,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     s2->natoms = s1->natoms;
     copy_mat(s1->box, s2->box);
     /* Copy free energy state */
-    for (i = 0; i < efptNR; i++)
+    for (int i = 0; i < efptNR; i++)
     {
         s2->lambda[i] = s1->lambda[i];
     }
@@ -590,24 +586,22 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     start = 0;
     end   = md->homenr;
 
-    x1 = s1->x;
-    x2 = s2->x;
-
     // cppcheck-suppress unreadVariable
     nthreads = gmx_omp_nthreads_get(emntUpdate);
 #pragma omp parallel num_threads(nthreads)
     {
-        int gf, i, m;
+        rvec *x1 = s1->x;
+        rvec *x2 = s2->x;
 
-        gf = 0;
+        int   gf = 0;
 #pragma omp for schedule(static) nowait
-        for (i = start; i < end; i++)
+        for (int i = start; i < end; i++)
         {
             if (md->cFREEZE)
             {
                 gf = md->cFREEZE[i];
             }
-            for (m = 0; m < DIM; m++)
+            for (int m = 0; m < DIM; m++)
             {
                 if (ir->opts.nFreeze[gf][m])
                 {
@@ -623,12 +617,12 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
         if (s2->flags & (1<<estCGP))
         {
             /* Copy the CG p vector */
-            x1 = s1->cg_p;
-            x2 = s2->cg_p;
+            rvec *p1 = s1->cg_p;
+            rvec *p2 = s2->cg_p;
 #pragma omp for schedule(static) nowait
-            for (i = start; i < end; i++)
+            for (int i = start; i < end; i++)
             {
-                copy_rvec(x1[i], x2[i]);
+                copy_rvec(p1[i], p2[i]);
             }
         }
 
@@ -644,7 +638,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
             }
             s2->ncg_gl = s1->ncg_gl;
 #pragma omp for schedule(static) nowait
-            for (i = 0; i < s2->ncg_gl; i++)
+            for (int i = 0; i < s2->ncg_gl; i++)
             {
                 s2->cg_gl[i] = s1->cg_gl[i];
             }
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp
index 5b199a3b7832d3240891a5003f682acc4bbb61c3..1e2c620ea83406026c17e6e10ec25f80b880ba70 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp
@@ -389,8 +389,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     {
         top = gmx_mtop_generate_local_top(top_global, ir);
 
-        forcerec_set_excl_load(fr, top);
-
         state    = serial_init_local_state(state_global);
         f_global = f;
 
@@ -798,7 +796,13 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
         /* check how many steps are left in other sims */
         multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
     }
-
+    /* PLUMED */
+    // we reenable this because it is useful with Metainference
+    //if (MULTISIM(cr) && max_hours > 0)
+    //{
+    //    gmx_fatal(FARGS, "The combination of mdrun -maxh and mdrun -multi is not supported. Please use the nsteps .mdp field.");
+    //}
+    /* PLUMED */
 
     /* and stop now if we should */
     bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp.preplumed
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp.preplumed
index ce25ac7e90d312d3671b4f1ccd495775caeee445..afa3d62a75a4e225841c05283444184851e8fa20 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp.preplumed
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp.preplumed
@@ -373,8 +373,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     {
         top = gmx_mtop_generate_local_top(top_global, ir);
 
-        forcerec_set_excl_load(fr, top);
-
         state    = serial_init_local_state(state_global);
         f_global = f;
 
@@ -736,7 +734,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
         /* check how many steps are left in other sims */
         multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
     }
-
+    if (MULTISIM(cr) && max_hours > 0)
+    {
+        gmx_fatal(FARGS, "The combination of mdrun -maxh and mdrun -multi is not supported. Please use the nsteps .mdp field.");
+    }
 
     /* and stop now if we should */
     bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp
similarity index 97%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp
index 2575eae72a2c1493d5e84e8900f697df498b9a77..1ef58aedc6e29dbcccf927e349d8597b2293c3ec 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -145,10 +145,11 @@ int gmx_mdrun(int argc, char *argv[])
         "functions is read using the [TT]-tablep[tt] option.[PAR]",
         "When tabulated bonded functions are present in the topology,",
         "interaction functions are read using the [TT]-tableb[tt] option.",
-        "For each different tabulated interaction type the table file name is",
-        "modified in a different way: before the file extension an underscore is",
-        "appended, then a 'b' for bonds, an 'a' for angles or a 'd' for dihedrals",
-        "and finally the table number of the interaction type.[PAR]",
+        "For each different tabulated interaction type used, a table file name must",
+        "be given. For the topology to work, a file name given here must match a",
+        "character sequence before the file extension. That sequence is: an underscore,",
+        "then a 'b' for bonds, an 'a' for angles or a 'd' for dihedrals,",
+        "and finally the matching table number index used in the topology.[PAR]",
         "The options [TT]-px[tt] and [TT]-pf[tt] are used for writing pull COM",
         "coordinates and forces when pulling is selected",
         "in the [REF].mdp[ref] file.[PAR]",
@@ -225,8 +226,8 @@ int gmx_mdrun(int argc, char *argv[])
         "the [TT]mdrun[tt] process that is the parent of the others.",
         "[PAR]",
         "Interactive molecular dynamics (IMD) can be activated by using at least one",
-        "of the three IMD switches: The [TT]-imdterm[tt] switch allows to terminate the",
-        "simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
+        "of the three IMD switches: The [TT]-imdterm[tt] switch allows to terminate",
+        "the simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
         "[TT]mdrun[tt] pauses whenever no IMD client is connected. Pulling from the",
         "IMD remote can be turned on by [TT]-imdpull[tt].",
         "The port [TT]mdrun[tt] listens to can be altered by [TT]-imdport[tt].The",
@@ -250,7 +251,7 @@ int gmx_mdrun(int argc, char *argv[])
         { efXVG, "-table",  "table",    ffOPTRD },
         { efXVG, "-tabletf", "tabletf",    ffOPTRD },
         { efXVG, "-tablep", "tablep",   ffOPTRD },
-        { efXVG, "-tableb", "table",    ffOPTRD },
+        { efXVG, "-tableb", "table",    ffOPTRDMULT },
         { efTRX, "-rerun",  "rerun",    ffOPTRD },
         { efXVG, "-tpi",    "tpi",      ffOPTWR },
         { efXVG, "-tpid",   "tpidist",  ffOPTWR },
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
similarity index 97%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
index fe58475f3e643b6d954cdccbc3c867b011e1ca57..fcdc36952adcd0d2e1ad0dcf25c5c997e1a2dd72 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp.preplumed
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -134,10 +134,11 @@ int gmx_mdrun(int argc, char *argv[])
         "functions is read using the [TT]-tablep[tt] option.[PAR]",
         "When tabulated bonded functions are present in the topology,",
         "interaction functions are read using the [TT]-tableb[tt] option.",
-        "For each different tabulated interaction type the table file name is",
-        "modified in a different way: before the file extension an underscore is",
-        "appended, then a 'b' for bonds, an 'a' for angles or a 'd' for dihedrals",
-        "and finally the table number of the interaction type.[PAR]",
+        "For each different tabulated interaction type used, a table file name must",
+        "be given. For the topology to work, a file name given here must match a",
+        "character sequence before the file extension. That sequence is: an underscore,",
+        "then a 'b' for bonds, an 'a' for angles or a 'd' for dihedrals,",
+        "and finally the matching table number index used in the topology.[PAR]",
         "The options [TT]-px[tt] and [TT]-pf[tt] are used for writing pull COM",
         "coordinates and forces when pulling is selected",
         "in the [REF].mdp[ref] file.[PAR]",
@@ -214,8 +215,8 @@ int gmx_mdrun(int argc, char *argv[])
         "the [TT]mdrun[tt] process that is the parent of the others.",
         "[PAR]",
         "Interactive molecular dynamics (IMD) can be activated by using at least one",
-        "of the three IMD switches: The [TT]-imdterm[tt] switch allows to terminate the",
-        "simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
+        "of the three IMD switches: The [TT]-imdterm[tt] switch allows to terminate",
+        "the simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
         "[TT]mdrun[tt] pauses whenever no IMD client is connected. Pulling from the",
         "IMD remote can be turned on by [TT]-imdpull[tt].",
         "The port [TT]mdrun[tt] listens to can be altered by [TT]-imdport[tt].The",
@@ -239,7 +240,7 @@ int gmx_mdrun(int argc, char *argv[])
         { efXVG, "-table",  "table",    ffOPTRD },
         { efXVG, "-tabletf", "tabletf",    ffOPTRD },
         { efXVG, "-tablep", "tablep",   ffOPTRD },
-        { efXVG, "-tableb", "table",    ffOPTRD },
+        { efXVG, "-tableb", "table",    ffOPTRDMULT },
         { efTRX, "-rerun",  "rerun",    ffOPTRD },
         { efXVG, "-tpi",    "tpi",      ffOPTWR },
         { efXVG, "-tpid",   "tpidist",  ffOPTWR },
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.cpp
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.cpp
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.cpp.preplumed
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.cpp.preplumed
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h b/patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.h
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.h
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h.preplumed b/patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.h.preplumed
similarity index 100%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h.preplumed
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/repl_ex.h.preplumed
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp b/patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp
index 398697eb4abb23cae573f7ced640bd882eba932f..6e1adee9cf5fc7dacc09308331d9484261210de3 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp
@@ -835,7 +835,7 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
                   "but %s was compiled without threads or MPI enabled"
 #else
 #ifdef GMX_THREAD_MPI
-                  "but the number of threads (option -nt) is 1"
+                  "but the number of MPI-threads (option -ntmpi) is not set or is 1"
 #else
                   "but %s was not started through mpirun/mpiexec or only one rank was requested through mpirun/mpiexec"
 #endif
@@ -1107,7 +1107,7 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
                       opt2fn("-table", nfile, fnm),
                       opt2fn("-tabletf", nfile, fnm),
                       opt2fn("-tablep", nfile, fnm),
-                      opt2fn("-tableb", nfile, fnm),
+                      getFilenm("-tableb", nfile, fnm),
                       nbpu_opt,
                       FALSE,
                       pforce);
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp.preplumed b/patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp.preplumed
similarity index 99%
rename from patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp.preplumed
rename to patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp.preplumed
index f436a01887bad6ced61a7159625c307df783a799..7489b07dcbee6c6f730415ef166ed857afaffe4b 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/runner.cpp.preplumed
+++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/runner.cpp.preplumed
@@ -829,7 +829,7 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
                   "but %s was compiled without threads or MPI enabled"
 #else
 #ifdef GMX_THREAD_MPI
-                  "but the number of threads (option -nt) is 1"
+                  "but the number of MPI-threads (option -ntmpi) is not set or is 1"
 #else
                   "but %s was not started through mpirun/mpiexec or only one rank was requested through mpirun/mpiexec"
 #endif
@@ -1101,7 +1101,7 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
                       opt2fn("-table", nfile, fnm),
                       opt2fn("-tabletf", nfile, fnm),
                       opt2fn("-tablep", nfile, fnm),
-                      opt2fn("-tableb", nfile, fnm),
+                      getFilenm("-tableb", nfile, fnm),
                       nbpu_opt,
                       FALSE,
                       pforce);
diff --git a/patches/lammps-6Apr13/fix_plumed.cpp b/patches/lammps-6Apr13/fix_plumed.cpp
index 347167ed05710a86b8d6f23741544132e1c32c0f..d91009aedaca9d6d60d892fbdacdf6bbd0a91e3a 100644
--- a/patches/lammps-6Apr13/fix_plumed.cpp
+++ b/patches/lammps-6Apr13/fix_plumed.cpp
@@ -9,11 +9,17 @@
 #include "error.h"
 #include "group.h"
 #include "fix_plumed.h"
+#include "universe.h"
+#include "compute.h"
+#include "modify.h"
+#include "pair.h"
 
 using namespace LAMMPS_NS;
 using namespace PLMD;
 using namespace FixConst;
 
+#define INVOKED_SCALAR 1
+
 FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   p(NULL),
@@ -26,6 +32,26 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags");
 // Initialize plumed:
   p=new PLMD::Plumed;
+
+// If the -partition option is activated then enable inter-partition communication
+  if (universe->existflag == 1) {
+     int me;
+     MPI_Comm inter_comm;
+     MPI_Comm_rank(world,&me);
+     // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
+     MPI_Comm_split(universe->uworld,me,0,&inter_comm);
+     p->cmd("GREX setMPIIntracomm",&world);
+     if (me == 0) {
+        // The inter-partition communicator is only defined for the root in
+        //    each partition (a.k.a. world). This is due to the way in which
+        //    it is defined inside plumed.
+        p->cmd("GREX setMPIIntercomm",&inter_comm);
+     }
+     p->cmd("GREX init",NULL);
+  }
+  // The general communicator is independent of the existence of partitions,
+  //   if there are partitions, world is defined within each partition,
+  //   whereas if partitions are not defined then world is equal to MPI_COMM_WORLD.
   p->cmd("setMPIComm",&world);
 
 // Set up units
@@ -75,7 +101,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   for(int i=3;i<narg;++i){
     if(!strcmp(arg[i],"outfile")) next=1;
     else if(next==1){
-      p->cmd("setLogFile",arg[i]);
+      // Each replica writes an independent log file
+      //  with suffix equal to the replica id
+      char str_num[32], *logFile;
+      sprintf(str_num,".%d",universe->iworld);
+      logFile=arg[i];
+      strcat(logFile,str_num);
+      p->cmd("setLogFile",logFile);
       next=0;
     }
     else if(!strcmp(arg[i],"plumedfile"))next=2;
@@ -97,10 +129,17 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   p->cmd("setTimestep",&dt);
 
   virial_flag=1;
+  scalar_flag = 1;
 
 // This is the real initialization:
   p->cmd("init");
 
+// Define compute to calculate potential energy
+  char *id_pe = (char *) "thermo_pe";
+  int ipe = modify->find_compute(id_pe);
+  c_pe = modify->compute[ipe];
+  // Trigger computation of potential energy every step
+  c_pe->addstep(update->ntimestep+1);
 }
 
 FixPlumed::~FixPlumed()
@@ -110,7 +149,7 @@ FixPlumed::~FixPlumed()
 
 int FixPlumed::setmask()
 {
-  // set with a bitmask how and when apply the force from plumed 
+  // set with a bitmask how and when apply the force from plumed
   int mask = 0;
   mask |= POST_FORCE;
   mask |= THERMO_ENERGY;
@@ -188,7 +227,7 @@ void FixPlumed::post_force(int vflag)
   box[2][1]=domain->h[3];
   box[2][0]=domain->h[4];
   box[1][0]=domain->h[5];
-  
+
 // local variable with timestep:
   int step=update->ntimestep;
 
@@ -200,6 +239,21 @@ void FixPlumed::post_force(int vflag)
   p->cmd("setMasses",&masses[0]);
   if(atom->q) p->cmd("setCharges",&charges[0]);
   p->cmd("setVirial",&virial[0][0]);
+  p->cmd("getBias",&bias);
+
+// pass the energy
+  double pot_energy = 0.;
+  c_pe->compute_scalar();
+  c_pe->invoked_flag |= INVOKED_SCALAR;
+  pot_energy = c_pe->scalar;
+  int nprocs;
+  // Divide energy by number of processors 
+  // Plumed wants it this way
+  MPI_Comm_size(world,&nprocs);
+  pot_energy /= nprocs;
+  p->cmd("setEnergy",&pot_energy);
+  // Trigger computation of potential energy every step
+  c_pe->addstep(update->ntimestep+1);
 
 // do the real calculation:
   p->cmd("calc");
@@ -223,3 +277,9 @@ void FixPlumed::min_post_force(int vflag)
   post_force(vflag);
 }
 
+double FixPlumed::compute_scalar()
+{
+  return bias;
+}
+
+
diff --git a/patches/lammps-6Apr13/fix_plumed.h b/patches/lammps-6Apr13/fix_plumed.h
index 64b866140ff59c5d0c9b29d54ae2eb6ea7e3c22b..055dc6f1d42400a32b8bb883849611e061efbf73 100644
--- a/patches/lammps-6Apr13/fix_plumed.h
+++ b/patches/lammps-6Apr13/fix_plumed.h
@@ -9,6 +9,7 @@ FixStyle(plumed,FixPlumed)
 #define LMP_FIX_PLUMED_H
 
 #include "fix.h"
+#include "compute.h"
 // the plumed header that defines the class//
 #include "../Plumed.h"
 
@@ -25,6 +26,7 @@ class FixPlumed : public Fix {
   void post_force(int);
   void post_force_respa(int, int, int);
   void min_post_force(int);
+  double compute_scalar();
 
  private:
 // pointer to plumed object:
@@ -39,6 +41,10 @@ class FixPlumed : public Fix {
   double*charges;
 // this is something to enable respa
   int nlevels_respa;
+// output bias potential
+  double bias;
+// Compute for the energy
+  class Compute *c_pe; 
 };
 
 };
diff --git a/patches/patch.sh b/patches/patch.sh
index 8a8cb524e8f08ceb5a6d337eae818d0d1bf05f1d..f198d8dfb9b4e10bb00d3dba291404a2119e5ddb 100755
--- a/patches/patch.sh
+++ b/patches/patch.sh
@@ -14,7 +14,7 @@ Actions (choose one):
   -s, --save
                     save, this needs *.preplumed files (*)
   --save-originals
-                    same as save, but save also original files
+                    same as save, but save also original files (*)
   -n NEWENGINE, --new NEWENGINE
                     create a new patch named NEWENGINE (*)
   -i, --info
diff --git a/regtest/adjmat/rt-dfg-wcsurf/mysurface.xyz.reference b/regtest/adjmat/rt-dfg-wcsurf/mysurface.xyz.reference
index 4d19da082f12146b5e8f9775934293a764b15de2..d68d0b82f88d14775f21abc019597922ed5c8c46 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/mysurface.xyz.reference
+++ b/regtest/adjmat/rt-dfg-wcsurf/mysurface.xyz.reference
@@ -1,5 +1,5 @@
 100
-Points found on isocontour
+Grid converted to xyz file 
 X  -20.8562 -274.8130  -33.1425
 X   66.4253 -274.8131   18.2044
 X  -80.0064 -273.5955   41.0579
diff --git a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
index 0a49f34ea8079280bb1fefd64cad29d38d0e0d26..4c61916607c34404a7591d38ecff1cef1e4c69b6 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
+++ b/regtest/adjmat/rt-dfg-wcsurf/plumed.dat
@@ -23,5 +23,6 @@ dens: MULTICOLVARDENS DATA=trans1 ORIGIN=cent DIR=xyz NBINS=30,30,30 BANDWIDTH=2
 # 
 # Print the cube and find a contour
 DUMPCUBE GRID=dens FILE=dens.cube
-FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 FILE=mysurface.xyz UNITS=A PRECISION=4 NPOINTS=100
+sc: FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 NPOINTS=100
+GRID_TO_XYZ GRID=sc FILE=mysurface.xyz UNITS=A PRECISION=4
 # FIND_CONTOUR GRID=dens CONTOUR=250.0 USE_ALL_DATA FILE=surface.xyz PRECISION=4 UNITS=A 
diff --git a/regtest/analysis/rt-integral/Makefile b/regtest/analysis/rt-integral/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/analysis/rt-integral/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/analysis/rt-integral/colvar.reference b/regtest/analysis/rt-integral/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b5545e66dc892a358eda487711a5ac7895546ffd
--- /dev/null
+++ b/regtest/analysis/rt-integral/colvar.reference
@@ -0,0 +1,6 @@
+#! FIELDS time iv b.bias b.force2
+ 0.000000   0.9994   0.3110   6.2200
+ 1.000000   0.9998   0.3121   6.2421
+ 2.000000   0.9959   0.3023   6.0462
+ 3.000000   0.9997   0.3116   6.2327
+ 4.000000   0.9993   0.3108   6.2161
diff --git a/regtest/analysis/rt-integral/config b/regtest/analysis/rt-integral/config
new file mode 100644
index 0000000000000000000000000000000000000000..b007fddeb65656a5f1dc2812f993697b03b055a8
--- /dev/null
+++ b/regtest/analysis/rt-integral/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
diff --git a/regtest/analysis/rt-integral/forces.reference b/regtest/analysis/rt-integral/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..892e706e14aa070ef3e552429831b045b8d24a1f
--- /dev/null
+++ b/regtest/analysis/rt-integral/forces.reference
@@ -0,0 +1,1015 @@
+201
+ -0.0098  -0.0246  -0.0002
+X  -0.0002  -0.0000   0.0008
+X  -0.0010   0.0025   0.0003
+X   0.0000  -0.0003   0.0003
+X   0.0000   0.0001  -0.0011
+X  -0.0102  -0.0174  -0.0008
+X  -0.0001  -0.0001   0.0007
+X  -0.0005   0.0001  -0.0003
+X  -0.0002  -0.0009  -0.0002
+X   0.0016  -0.0007  -0.0010
+X  -0.0001   0.0006  -0.0003
+X  -0.0000  -0.0000  -0.0000
+X   0.0000  -0.0000   0.0000
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+X   0.0000   0.0000  -0.0000
+X  -0.0000  -0.0000   0.0000
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+X   0.0000   0.0000   0.0000
+X   0.0000   0.0000   0.0000
+X   0.0000   0.0000   0.0000
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+X   0.0002  -0.0000  -0.0007
+X   0.0000   0.0001   0.0000
+X   0.0061   0.0012  -0.0008
+X   0.0000   0.0000   0.0000
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+X   0.0000   0.0000  -0.0000
+X  -0.0002   0.0000  -0.0002
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+X   0.0000   0.0000  -0.0000
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+X   0.0000   0.0000   0.0000
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+X   0.0000  -0.0000   0.0000
+X   0.0001   0.0000  -0.0001
+X   0.0000  -0.0000   0.0000
+X   0.0000   0.0000  -0.0000
+X   0.0000   0.0000  -0.0000
+X   0.0009  -0.0003  -0.0004
+X   0.0000   0.0000   0.0000
+X  -0.0000   0.0000   0.0000
+X   0.0000  -0.0000  -0.0000
+X  -0.0000   0.0002   0.0002
+X  -0.0000   0.0000   0.0000
+X  -0.0008   0.0011  -0.0003
+X   0.0000   0.0000   0.0000
+201
+ -0.0014  -0.0067  -0.0036
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diff --git a/regtest/analysis/rt-integral/plumed.dat b/regtest/analysis/rt-integral/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..42ef5e8c4096427114f4e815096524b1660754db
--- /dev/null
+++ b/regtest/analysis/rt-integral/plumed.dat
@@ -0,0 +1,6 @@
+c1: COORDINATIONNUMBER SPECIESA=1-10 SPECIESB=1-200 SWITCH={RATIONAL R_0=1.0} LOWMEM
+h: HISTOGRAM DATA=c1 GRID_BIN=200 GRID_MIN=0 GRID_MAX=10 BANDWIDTH=0.1 
+iv: INTEGRATE_GRID GRID=h 
+
+b: RESTRAINT ARG=iv AT=0.75 KAPPA=10.0 
+PRINT ARG=iv,b.* FILE=colvar FMT=%8.4f
diff --git a/regtest/analysis/rt-integral/trajectory.xyz b/regtest/analysis/rt-integral/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fdd1145b035bccce5f23b233adf6afe3b7099f
--- /dev/null
+++ b/regtest/analysis/rt-integral/trajectory.xyz
@@ -0,0 +1,1015 @@
+201
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diff --git a/regtest/analysis/rt-uweights-integral/Makefile b/regtest/analysis/rt-uweights-integral/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/analysis/rt-uweights-integral/colvar.reference b/regtest/analysis/rt-uweights-integral/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..9f8e86f2a313158f09db50922118c4b161ec1687
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/colvar.reference
@@ -0,0 +1,6 @@
+#! FIELDS time iv b.bias b.force2
+ 0.000000   0.3598   0.7614  15.2271
+ 1.000000   0.5437   0.2128   4.2565
+ 2.000000   0.0000   2.8124  56.2470
+ 3.000000   0.0000   2.8122  56.2440
+ 4.000000   2.0008   7.8230 156.4606
diff --git a/regtest/analysis/rt-uweights-integral/config b/regtest/analysis/rt-uweights-integral/config
new file mode 100644
index 0000000000000000000000000000000000000000..b007fddeb65656a5f1dc2812f993697b03b055a8
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
diff --git a/regtest/analysis/rt-uweights-integral/forces.reference b/regtest/analysis/rt-uweights-integral/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..db9ade3b3bbc9feb36182c5eef50b240581f25ec
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/forces.reference
@@ -0,0 +1,1015 @@
+201
+ 28.0579   4.4535   3.8342
+X  -0.0000   0.0000   0.0000
+X  12.6823  -4.9015  -4.4443
+X -12.6823   4.9015   4.4443
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diff --git a/regtest/analysis/rt-uweights-integral/plumed.dat b/regtest/analysis/rt-uweights-integral/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..4dbd98516a3547278a7cf29bad607ef2ee265a53
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/plumed.dat
@@ -0,0 +1,8 @@
+z1: ZANGLES GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0}
+z2: ZXTORSIONS GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0}
+ 
+h: HISTOGRAM DATA=z1,z2 GRID_BIN=20,20 GRID_MIN=0,-pi GRID_MAX=pi,pi BANDWIDTH=0.2,0.2 UNORMALIZED
+iv: INTEGRATE_GRID GRID=h 
+
+b: RESTRAINT ARG=iv AT=0.75 KAPPA=10.0 
+PRINT ARG=iv,b.* FILE=colvar FMT=%8.4f
diff --git a/regtest/analysis/rt-uweights-integral/trajectory.xyz b/regtest/analysis/rt-uweights-integral/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fdd1145b035bccce5f23b233adf6afe3b7099f
--- /dev/null
+++ b/regtest/analysis/rt-uweights-integral/trajectory.xyz
@@ -0,0 +1,1015 @@
+201
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+Ar 5 5 5
+Ar 7.82637e-05 1.31538 7.55605
+Ar 2.18959 0.470446 6.78865
+Ar 3.83502 5.19416 8.30965
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+Ar 4.17486 6.86773 5.88977
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+Ar 9.10321 7.62198 2.62453
+Ar 3.28234 6.32639 7.5641
+Ar 2.47039 9.8255 7.2266
+Ar 0.726859 6.31635 8.84707
+Ar 7.66495 4.77732 2.37774
+Ar 1.66507 4.86517 8.97656
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+Ar 8.27817 1.25365 0.158677
+Ar 6.29543 7.36225 7.25412
+Ar 2.33195 3.06322 3.51015
+Ar 8.45982 4.12081 8.41511
+Ar 5.37304 4.67917 2.87212
+Ar 5.71655 8.02406 0.330538
+Ar 9.55361 7.48293 5.54584
+Ar 8.4204 1.59768 2.12752
+Ar 0.909903 2.74588 0.029996
+Ar 7.0982 9.37897 2.39911
+Ar 8.86991 6.52059 1.50335
+Ar 3.87725 4.99741 1.47533
+Ar 5.90109 9.55409 5.56146
+Ar 4.08767 1.4182 5.64899
+Ar 4.64031 9.61095 1.26031
+Ar 6.29269 1.26712 6.51254
+Ar 2.47842 4.76432 3.89314
+Ar 9.01673 4.26497 1.42021
+Ar 1.31189 8.85648 0.921736
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diff --git a/regtest/analysis/rt-weights-integral/Makefile b/regtest/analysis/rt-weights-integral/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/analysis/rt-weights-integral/colvar.reference b/regtest/analysis/rt-weights-integral/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ae29b0884511619af3264e69a9b1b28ab95baa73
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/colvar.reference
@@ -0,0 +1,6 @@
+#! FIELDS time iv b.bias b.force2
+ 0.000000   1.0002   0.3129   6.2579
+ 1.000000   0.9993   0.3108   6.2163
+ 2.000000   1.0002   0.3130   6.2595
+ 3.000000   0.9888   0.2852   5.7033
+ 4.000000   1.0004   0.3136   6.2711
diff --git a/regtest/analysis/rt-weights-integral/config b/regtest/analysis/rt-weights-integral/config
new file mode 100644
index 0000000000000000000000000000000000000000..b007fddeb65656a5f1dc2812f993697b03b055a8
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
diff --git a/regtest/analysis/rt-weights-integral/forces.reference b/regtest/analysis/rt-weights-integral/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..85241550d3df289915013904da52b678e9c8d23c
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/forces.reference
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+X   0.0000   0.0000   0.0000
+X   0.0000   0.0000   0.0000
+X   0.0000   0.0000   0.0000
+X   0.0000   0.0000   0.0000
diff --git a/regtest/analysis/rt-weights-integral/plumed.dat b/regtest/analysis/rt-weights-integral/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..1a4e745543b03b6a34f509893a2a5c825053deaf
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/plumed.dat
@@ -0,0 +1,8 @@
+z1: ZANGLES GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0}
+z2: ZXTORSIONS GROUP=1-5 SWITCH={RATIONAL D_0=2.0 R_0=0.5 D_MAX=5.0}
+ 
+h: HISTOGRAM DATA=z1,z2 GRID_BIN=20,20 GRID_MIN=0,-pi GRID_MAX=pi,pi BANDWIDTH=0.2,0.2 
+iv: INTEGRATE_GRID GRID=h 
+
+b: RESTRAINT ARG=iv AT=0.75 KAPPA=10.0 
+PRINT ARG=iv,b.* FILE=colvar FMT=%8.4f
diff --git a/regtest/analysis/rt-weights-integral/trajectory.xyz b/regtest/analysis/rt-weights-integral/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fdd1145b035bccce5f23b233adf6afe3b7099f
--- /dev/null
+++ b/regtest/analysis/rt-weights-integral/trajectory.xyz
@@ -0,0 +1,1015 @@
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+Ar 7.76135 5.04448 2.63619
+Ar 8.71161 6.07659 9.21288
+Ar 6.76582 3.08604 7.01563
+Ar 9.21579 9.78598 2.96539
+Ar 0.855888 4.90513 0.457679
+Ar 8.2507 9.56063 5.59129
+Ar 2.08136 1.42156 2.19529
+Ar 7.70847 6.17798 3.27745
+Ar 0.754502 0.909584 7.37261
+Ar 9.43419 0.423678 0.760008
+Ar 5.435 6.11527 9.33427
+Ar 8.02994 9.2571 4.03267
+Ar 0.606574 4.6945 0.383465
+Ar 9.35323 9.74732 3.19666
+Ar 6.36671 5.22578 9.74157
+Ar 5.95597 1.91401 8.77683
+Ar 1.40332 5.56064 7.74702
+Ar 6.30169 2.42405 1.04518
+Ar 2.34835 8.69722 4.20179
+Ar 0.670357 6.6892 5.34706
+Ar 8.63881 2.45052 5.89593
+Ar 1.26038 3.14406 2.16308
+Ar 1.58515 1.54755 9.59656
+Ar 7.05547 1.25183 9.5881
+Ar 3.01513 5.25619 0.776404
+Ar 2.64111 9.14238 6.04527
+Ar 6.33888 7.62816 6.48992
+Ar 5.49963 2.2152 0.907294
+Ar 7.72449 5.53304 3.83241
+Ar 4.46581 6.90197 1.34986
+Ar 7.2834 2.1483 6.41683
+Ar 9.77827 3.36416 1.43895
+Ar 3.87117 2.67413 4.07172
+Ar 6.46873 9.92897 6.25149
+Ar 0.268344 0.0617421 7.69979
+Ar 8.13526 9.23425 0.117487
+Ar 9.51619 8.66444 3.31978
+Ar 2.70354 8.34826 9.27735
+Ar 3.98257 4.97261 4.6757
diff --git a/regtest/basic/rt-ermsd/Makefile b/regtest/basic/rt-ermsd/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-ermsd/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-ermsd/colvar.reference b/regtest/basic/rt-ermsd/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4ac3363562437b85c8e342db3f44605679a9642e
--- /dev/null
+++ b/regtest/basic/rt-ermsd/colvar.reference
@@ -0,0 +1,102 @@
+#! FIELDS time e e2
+ 0.000000   0.00078   0.00000
+ 1.000000   0.61839   0.10157
+ 2.000000   0.58178   0.08616
+ 3.000000   0.83629   0.09939
+ 4.000000   0.79844   0.11675
+ 5.000000   0.82803   0.10357
+ 6.000000   0.87762   0.10627
+ 7.000000   0.79849   0.06094
+ 8.000000   0.90058   0.11108
+ 9.000000   1.02312   0.04906
+ 10.000000   0.79288   0.07925
+ 11.000000   0.81489   0.07753
+ 12.000000   0.89884   0.08507
+ 13.000000   1.22962   0.13329
+ 14.000000   0.82518   0.11057
+ 15.000000   0.95690   0.11457
+ 16.000000   0.93494   0.11887
+ 17.000000   0.88478   0.07101
+ 18.000000   1.18372   0.10184
+ 19.000000   1.41029   0.07134
+ 20.000000   1.18709   0.08869
+ 21.000000   1.07446   0.08718
+ 22.000000   0.97284   0.08718
+ 23.000000   1.23539   0.07200
+ 24.000000   1.14366   0.05958
+ 25.000000   0.98317   0.08523
+ 26.000000   1.44945   0.06494
+ 27.000000   1.05428   0.08810
+ 28.000000   0.97652   0.07061
+ 29.000000   1.02192   0.10183
+ 30.000000   1.28353   0.10885
+ 31.000000   1.45636   0.06574
+ 32.000000   1.15680   0.06720
+ 33.000000   1.03367   0.06687
+ 34.000000   1.07125   0.10123
+ 35.000000   1.14791   0.05075
+ 36.000000   1.13992   0.08848
+ 37.000000   1.41437   0.07595
+ 38.000000   1.12890   0.07721
+ 39.000000   1.36630   0.06845
+ 40.000000   1.19892   0.07247
+ 41.000000   1.18882   0.07080
+ 42.000000   1.28577   0.08521
+ 43.000000   1.30259   0.10888
+ 44.000000   1.44645   0.10592
+ 45.000000   1.19744   0.10352
+ 46.000000   1.09387   0.07371
+ 47.000000   1.20145   0.03623
+ 48.000000   1.23733   0.06870
+ 49.000000   1.01625   0.07206
+ 50.000000   1.27509   0.07585
+ 51.000000   1.27831   0.09880
+ 52.000000   1.03092   0.10539
+ 53.000000   1.01774   0.07636
+ 54.000000   1.00945   0.05823
+ 55.000000   1.28891   0.07420
+ 56.000000   1.26322   0.08653
+ 57.000000   0.96615   0.05956
+ 58.000000   1.31938   0.07322
+ 59.000000   0.97387   0.10991
+ 60.000000   1.36552   0.07631
+ 61.000000   1.24510   0.06415
+ 62.000000   1.33449   0.07595
+ 63.000000   0.92520   0.06015
+ 64.000000   1.31913   0.06748
+ 65.000000   1.37181   0.10225
+ 66.000000   1.37232   0.06552
+ 67.000000   1.32190   0.09231
+ 68.000000   1.38455   0.07845
+ 69.000000   1.34344   0.06388
+ 70.000000   0.94479   0.08798
+ 71.000000   1.44601   0.05927
+ 72.000000   1.27773   0.06685
+ 73.000000   1.35348   0.06977
+ 74.000000   1.33148   0.05361
+ 75.000000   1.00697   0.05587
+ 76.000000   1.35625   0.05398
+ 77.000000   1.13476   0.06972
+ 78.000000   1.17787   0.11825
+ 79.000000   1.40824   0.05883
+ 80.000000   1.27058   0.06851
+ 81.000000   1.40885   0.06003
+ 82.000000   1.16160   0.05565
+ 83.000000   1.26135   0.07394
+ 84.000000   1.31757   0.07692
+ 85.000000   1.10480   0.06689
+ 86.000000   1.27936   0.12190
+ 87.000000   1.01599   0.10626
+ 88.000000   1.27814   0.08134
+ 89.000000   1.34401   0.06763
+ 90.000000   0.98879   0.06378
+ 91.000000   1.36039   0.09642
+ 92.000000   1.14135   0.10905
+ 93.000000   1.31977   0.06976
+ 94.000000   1.60609   0.10056
+ 95.000000   1.35415   0.06679
+ 96.000000   1.43082   0.09425
+ 97.000000   1.26396   0.07796
+ 98.000000   1.37243   0.10262
+ 99.000000   1.04415   0.08448
+ 100.000000   1.32181   0.05474
diff --git a/regtest/basic/rt-ermsd/config b/regtest/basic/rt-ermsd/config
new file mode 100644
index 0000000000000000000000000000000000000000..03781ec82a643e2776b9b69254e7e336e0293fc7
--- /dev/null
+++ b/regtest/basic/rt-ermsd/config
@@ -0,0 +1,6 @@
+type=driver
+# this is to test a different name
+#arg="--plumed plumed.dat --mf_xtc samples.xtc"
+#arg="--plumed plumed.dat --igro broken.gro"
+#arg="--plumed plumed.dat --igro before.gro"
+arg="--plumed plumed.dat --mf_xtc traj.xtc"
diff --git a/regtest/basic/rt-ermsd/der.reference b/regtest/basic/rt-ermsd/der.reference
new file mode 100644
index 0000000000000000000000000000000000000000..225499d8b17d8819e14e6844a4f1fdbbb13eb98a
--- /dev/null
+++ b/regtest/basic/rt-ermsd/der.reference
@@ -0,0 +1,65449 @@
+#! FIELDS time parameter e e2
+ 0.000000 0  -0.00007  -0.17733
+ 0.000000 1  -0.00006  -0.15306
+ 0.000000 2  -0.00002  -0.00728
+ 0.000000 3  -0.00001  -0.01866
+ 0.000000 4  -0.00001  -0.04916
+ 0.000000 5  -0.00000  -0.00123
+ 0.000000 6   0.00003   0.09317
+ 0.000000 7   0.00001   0.02402
+ 0.000000 8  -0.00000  -0.00870
+ 0.000000 9  -0.00013  -0.27057
+ 0.000000 10  -0.00008  -0.11397
+ 0.000000 11   0.00008   0.15413
+ 0.000000 12  -0.00009   0.04641
+ 0.000000 13  -0.00001   0.06632
+ 0.000000 14  -0.00006  -0.04297
+ 0.000000 15   0.00015   0.19428
+ 0.000000 16   0.00007   0.11243
+ 0.000000 17  -0.00007  -0.04827
+ 0.000000 18   0.00006   0.16289
+ 0.000000 19   0.00004   0.08093
+ 0.000000 20  -0.00003  -0.00922
+ 0.000000 21   0.00003   0.00959
+ 0.000000 22   0.00003   0.02323
+ 0.000000 23  -0.00003  -0.01262
+ 0.000000 24  -0.00006  -0.09521
+ 0.000000 25  -0.00001  -0.01800
+ 0.000000 26  -0.00003  -0.01272
+ 0.000000 27  -0.00032  -0.20658
+ 0.000000 28  -0.00019  -0.08782
+ 0.000000 29   0.00004   0.01883
+ 0.000000 30  -0.00027   0.07287
+ 0.000000 31  -0.00005   0.03835
+ 0.000000 32  -0.00001  -0.01201
+ 0.000000 33   0.00047   0.18915
+ 0.000000 34   0.00019   0.07671
+ 0.000000 35  -0.00005  -0.01795
+ 0.000000 36   0.00039   0.00000
+ 0.000000 37   0.00017   0.00000
+ 0.000000 38  -0.00004   0.00000
+ 0.000000 39   0.00028   0.00000
+ 0.000000 40   0.00006   0.00000
+ 0.000000 41  -0.00003   0.00000
+ 0.000000 42  -0.00038   0.00000
+ 0.000000 43  -0.00013   0.00000
+ 0.000000 44   0.00004   0.00000
+ 0.000000 45   0.00045   0.00000
+ 0.000000 46   0.00012   0.00000
+ 0.000000 47  -0.00008   0.00000
+ 0.000000 48   0.00036   0.00000
+ 0.000000 49  -0.00000   0.00000
+ 0.000000 50  -0.00012   0.00000
+ 0.000000 51  -0.00070   0.00000
+ 0.000000 52  -0.00028   0.00000
+ 0.000000 53   0.00013   0.00000
+ 0.000000 54  -0.00005   0.00000
+ 0.000000 55   0.00000   0.00000
+ 0.000000 56  -0.00003   0.00000
+ 0.000000 57  -0.00007   0.00000
+ 0.000000 58   0.00001   0.00000
+ 0.000000 59   0.00004   0.00000
+ 0.000000 60  -0.00006   0.00000
+ 0.000000 61   0.00002   0.00000
+ 0.000000 62   0.00004   0.00000
+ 0.000000 63   0.00056   0.00000
+ 0.000000 64   0.00009   0.00000
+ 0.000000 65  -0.00032   0.00000
+ 0.000000 66   0.00027   0.00000
+ 0.000000 67   0.00006   0.00000
+ 0.000000 68  -0.00006   0.00000
+ 0.000000 69  -0.00049   0.00000
+ 0.000000 70  -0.00008   0.00000
+ 0.000000 71   0.00023   0.00000
+ 0.000000 72   0.00031   0.00000
+ 0.000000 73  -0.00004   0.00000
+ 0.000000 74   0.00005   0.00000
+ 0.000000 75  -0.00006   0.00000
+ 0.000000 76  -0.00001   0.00000
+ 0.000000 77  -0.00007   0.00000
+ 0.000000 78  -0.00017   0.00000
+ 0.000000 79  -0.00008   0.00000
+ 0.000000 80  -0.00001   0.00000
+ 0.000000 81   0.00037   0.00000
+ 0.000000 82  -0.00012   0.00000
+ 0.000000 83  -0.00013   0.00000
+ 0.000000 84   0.00009   0.00000
+ 0.000000 85   0.00003   0.00000
+ 0.000000 86   0.00006   0.00000
+ 0.000000 87  -0.00029   0.00000
+ 0.000000 88  -0.00001   0.00000
+ 0.000000 89   0.00012   0.00000
+ 0.000000 90   0.00040   0.00000
+ 0.000000 91  -0.00017   0.00000
+ 0.000000 92  -0.00018   0.00000
+ 0.000000 93  -0.00065   0.00000
+ 0.000000 94   0.00006   0.00000
+ 0.000000 95   0.00037   0.00000
+ 0.000000 96   0.00022   0.00000
+ 0.000000 97  -0.00002   0.00000
+ 0.000000 98  -0.00008   0.00000
+ 0.000000 99  -0.00001   0.00000
+ 0.000000 100  -0.00001   0.00000
+ 0.000000 101   0.00002   0.00000
+ 0.000000 102  -0.00012   0.00000
+ 0.000000 103  -0.00007   0.00000
+ 0.000000 104   0.00008   0.00000
+ 0.000000 105   0.00006   0.00000
+ 0.000000 106   0.00002   0.00000
+ 0.000000 107  -0.00002   0.00000
+ 0.000000 108  -0.03614   0.00000
+ 0.000000 109   0.00533   0.00000
+ 0.000000 110   0.01001   0.00000
+ 0.000000 111  -0.05180   0.00000
+ 0.000000 112   0.00549   0.00000
+ 0.000000 113   0.01573   0.00000
+ 0.000000 114  -0.00443   0.00000
+ 0.000000 115   0.00886   0.00000
+ 0.000000 116  -0.00275   0.00000
+ 0.000000 117  -0.13518   0.00000
+ 0.000000 118   0.00337   0.00000
+ 0.000000 119   0.05235   0.00000
+ 0.000000 120  -0.16641   0.00000
+ 0.000000 121   0.01814   0.00000
+ 0.000000 122   0.07174   0.00000
+ 0.000000 123   0.07228   0.00000
+ 0.000000 124   0.02174   0.00000
+ 0.000000 125  -0.02849   0.00000
+ 0.000000 126  -0.02944   0.00000
+ 0.000000 127  -0.01479   0.00000
+ 0.000000 128   0.04397   0.00000
+ 0.000000 129   0.20608   0.00000
+ 0.000000 130   0.01104   0.00000
+ 0.000000 131  -0.11579   0.00000
+ 0.000000 132   0.13067   0.00000
+ 0.000000 133   0.00351   0.00000
+ 0.000000 134  -0.06334   0.00000
+ 0.000000 135   0.03512   0.00000
+ 0.000000 136   0.00015   0.00000
+ 0.000000 137  -0.02519   0.00000
+ 0.000000 138   0.00874   0.00000
+ 0.000000 139   0.00183   0.00000
+ 0.000000 140  -0.00645   0.00000
+ 0.000000 141   0.00433   0.00000
+ 0.000000 142   0.00211   0.00000
+ 0.000000 143  -0.00331   0.00000
+ 0.000000 144   0.00000   0.00000
+ 0.000000 145  -0.00009   0.00000
+ 0.000000 146   0.00014   0.00000
+ 0.000000 147  -0.00006   0.00000
+ 0.000000 148   0.00004   0.00000
+ 0.000000 149  -0.00001   0.00000
+ 0.000000 150   0.00006   0.00000
+ 0.000000 151   0.00005   0.00000
+ 0.000000 152  -0.00012   0.00000
+ 0.000000 153   0.00004   0.00000
+ 0.000000 154  -0.00011   0.00000
+ 0.000000 155   0.00001   0.00000
+ 0.000000 156  -0.00003   0.00000
+ 0.000000 157  -0.00001   0.00000
+ 0.000000 158   0.00000   0.00000
+ 0.000000 159  -0.00002   0.00000
+ 0.000000 160  -0.00000   0.00000
+ 0.000000 161  -0.00001   0.00000
+ 0.000000 162  -0.00005   0.00000
+ 0.000000 163  -0.00010   0.00000
+ 0.000000 164   0.00002   0.00000
+ 0.000000 165  -0.00001   0.00000
+ 0.000000 166   0.00004   0.00000
+ 0.000000 167   0.00000   0.00000
+ 0.000000 168   0.00001   0.00000
+ 0.000000 169   0.00005   0.00000
+ 0.000000 170  -0.00002   0.00000
+ 0.000000 171  -0.00018   0.00000
+ 0.000000 172  -0.00011   0.00000
+ 0.000000 173   0.00006   0.00000
+ 0.000000 174  -0.00005   0.00000
+ 0.000000 175  -0.00002   0.00000
+ 0.000000 176   0.00004   0.00000
+ 0.000000 177   0.00023   0.00000
+ 0.000000 178   0.00007   0.00000
+ 0.000000 179  -0.00009   0.00000
+ 0.000000 180  -0.00004   0.00000
+ 0.000000 181  -0.00005   0.00000
+ 0.000000 182  -0.00007   0.00000
+ 0.000000 183   0.00002   0.00000
+ 0.000000 184   0.00001   0.00000
+ 0.000000 185   0.00003   0.00000
+ 0.000000 186   0.00006   0.00000
+ 0.000000 187   0.00002   0.00000
+ 0.000000 188   0.00001   0.00000
+ 0.000000 189  -0.00001   0.00000
+ 0.000000 190  -0.00002   0.00000
+ 0.000000 191   0.00001   0.00000
+ 0.000000 192   0.00010   0.00000
+ 0.000000 193   0.00001   0.00000
+ 0.000000 194  -0.00005   0.00000
+ 0.000000 195  -0.00005   0.00000
+ 0.000000 196  -0.00003   0.00000
+ 0.000000 197  -0.00000   0.00000
+ 0.000000 198  -0.00021   0.00000
+ 0.000000 199  -0.00015   0.00000
+ 0.000000 200   0.00021   0.00000
+ 0.000000 201  -0.00001   0.00000
+ 0.000000 202  -0.00005   0.00000
+ 0.000000 203   0.00001   0.00000
+ 0.000000 204   0.00018   0.00000
+ 0.000000 205   0.00004   0.00000
+ 0.000000 206  -0.00017   0.00000
+ 0.000000 207   0.00000   0.00000
+ 0.000000 208   0.00000   0.00000
+ 0.000000 209   0.00000   0.00000
+ 0.000000 210   0.00000   0.00000
+ 0.000000 211   0.00000   0.00000
+ 0.000000 212   0.00000   0.00000
+ 0.000000 213   0.00000   0.00000
+ 0.000000 214   0.00000   0.00000
+ 0.000000 215   0.00000   0.00000
+ 0.000000 216   0.00018   0.00000
+ 0.000000 217   0.00041   0.00000
+ 0.000000 218  -0.00004   0.00000
+ 0.000000 219  -0.00014   0.00000
+ 0.000000 220  -0.00023   0.00000
+ 0.000000 221   0.00007   0.00000
+ 0.000000 222   0.00007   0.00000
+ 0.000000 223  -0.00011   0.00000
+ 0.000000 224  -0.00009   0.00000
+ 0.000000 225  -0.01757   0.00000
+ 0.000000 226   0.00167   0.00000
+ 0.000000 227   0.00948   0.00000
+ 0.000000 228  -0.01759   0.00000
+ 0.000000 229   0.00164   0.00000
+ 0.000000 230   0.00951   0.00000
+ 0.000000 231  -0.01758   0.00000
+ 0.000000 232   0.00164   0.00000
+ 0.000000 233   0.00950   0.00000
+ 0.000000 234   0.00003   0.00000
+ 0.000000 235   0.00005   0.00000
+ 0.000000 236  -0.00003   0.00000
+ 0.000000 237   0.00012   0.00000
+ 0.000000 238   0.00007   0.00000
+ 0.000000 239  -0.00005   0.00000
+ 0.000000 240  -0.00013   0.00000
+ 0.000000 241  -0.00008   0.00000
+ 0.000000 242   0.00007   0.00000
+ 0.000000 243   0.00001   0.00000
+ 0.000000 244   0.00001   0.00000
+ 0.000000 245   0.00001   0.00000
+ 0.000000 246   0.00005   0.00000
+ 0.000000 247   0.00005   0.00000
+ 0.000000 248  -0.00008   0.00000
+ 0.000000 249  -0.00008   0.00000
+ 0.000000 250  -0.00002   0.00000
+ 0.000000 251   0.00004   0.00000
+ 0.000000 252  -0.00009   0.00000
+ 0.000000 253  -0.00002   0.00000
+ 0.000000 254   0.00009   0.00000
+ 0.000000 255  -0.00012   0.00000
+ 0.000000 256  -0.00003   0.00000
+ 0.000000 257   0.00008   0.00000
+ 0.000000 258   0.00014   0.00000
+ 0.000000 259   0.00008   0.00000
+ 0.000000 260  -0.00013   0.00000
+ 0.000000 261  -0.00010   0.00000
+ 0.000000 262  -0.00010   0.00000
+ 0.000000 263   0.00001   0.00000
+ 0.000000 264  -0.00005   0.00000
+ 0.000000 265   0.00005   0.00000
+ 0.000000 266   0.00007   0.00000
+ 0.000000 267   0.00017   0.00000
+ 0.000000 268   0.00007   0.00000
+ 0.000000 269  -0.00007   0.00000
+ 0.000000 270   0.08264   0.00000
+ 0.000000 271  -0.01762   0.00000
+ 0.000000 272  -0.05160   0.00000
+ 0.000000 273   0.10029   0.00000
+ 0.000000 274  -0.00451   0.00000
+ 0.000000 275  -0.06517   0.00000
+ 0.000000 276  -0.03510   0.00000
+ 0.000000 277  -0.01318   0.00000
+ 0.000000 278   0.03102   0.00000
+ 0.000000 279   0.30623   0.00000
+ 0.000000 280  -0.08895   0.00000
+ 0.000000 281  -0.15766   0.00000
+ 0.000000 282   0.00524   0.00000
+ 0.000000 283   0.06050   0.00000
+ 0.000000 284  -0.05720   0.00000
+ 0.000000 285  -0.33313   0.00000
+ 0.000000 286   0.01436   0.00000
+ 0.000000 287   0.24971   0.00000
+ 0.000000 288  -0.05667   0.00000
+ 0.000000 289  -0.00564   0.00000
+ 0.000000 290   0.03764   0.00000
+ 0.000000 291  -0.03551   0.00000
+ 0.000000 292  -0.00321   0.00000
+ 0.000000 293   0.01086   0.00000
+ 0.000000 294  -0.08041   0.00000
+ 0.000000 295  -0.00459   0.00000
+ 0.000000 296   0.05349   0.00000
+ 0.000000 297  -0.00199   0.00000
+ 0.000000 298  -0.00007   0.00000
+ 0.000000 299   0.00077   0.00000
+ 0.000000 300  -0.00133   0.00000
+ 0.000000 301   0.00004   0.00000
+ 0.000000 302   0.00072   0.00000
+ 0.000000 303  -0.00152   0.00000
+ 0.000000 304   0.00004   0.00000
+ 0.000000 305   0.00081   0.00000
+ 0.000000 306   0.00050   0.00000
+ 0.000000 307   0.00102   0.00000
+ 0.000000 308  -0.00045   0.00000
+ 0.000000 309   0.00005   0.00000
+ 0.000000 310  -0.00007   0.00000
+ 0.000000 311   0.00000   0.00000
+ 0.000000 312  -0.00019   0.00000
+ 0.000000 313  -0.00068   0.00000
+ 0.000000 314   0.00026   0.00000
+ 0.000000 315  -0.00001   0.00000
+ 0.000000 316  -0.00002   0.00000
+ 0.000000 317   0.00020   0.00000
+ 0.000000 318   0.00002   0.00000
+ 0.000000 319   0.00004   0.00000
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+ 100.000000 635  -0.00366   0.00000
+ 100.000000 636   0.00611   0.00000
+ 100.000000 637   0.00305   0.00000
+ 100.000000 638  -0.00739   0.00000
+ 100.000000 639   0.13014   0.11921
+ 100.000000 640   0.09327   0.03990
+ 100.000000 641  -0.01029   0.04329
+ 100.000000 642   0.09327   0.03990
+ 100.000000 643   0.14738   0.05309
+ 100.000000 644   0.00488   0.03885
+ 100.000000 645  -0.01029   0.04329
+ 100.000000 646   0.00488   0.03885
+ 100.000000 647   0.21403   0.03076
diff --git a/regtest/basic/rt-ermsd/plumed.dat b/regtest/basic/rt-ermsd/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..6d25627ed080628b6af5c143b4b70988ee673e5c
--- /dev/null
+++ b/regtest/basic/rt-ermsd/plumed.dat
@@ -0,0 +1,17 @@
+MOLINFO STRUCTURE=ref.pdb
+
+e: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb
+
+e2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4
+
+DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.5f
+
+PRINT ARG=e,e2 FILE=colvar FMT=%9.5f
+
+# ne: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb NUMERICAL_DERIVATIVES
+
+ # ne2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4 NUMERICAL_DERIVATIVES
+
+ # DUMPDERIVATIVES ARG=e,ne FILE=der
+
+
diff --git a/regtest/basic/rt-ermsd/ref.pdb b/regtest/basic/rt-ermsd/ref.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..a2da33b61b9a0bbf7aad7db7fead1c4bf3174811
--- /dev/null
+++ b/regtest/basic/rt-ermsd/ref.pdb
@@ -0,0 +1,2264 @@
+REMARK    GENERATED BY TRJCONV
+TITLE     add Villa in water t=   0.00000
+REMARK    THIS IS A SIMULATION BOX
+CRYST1   79.904   79.904   79.904  60.00  60.00  90.00 P 1           1
+MODEL        1
+ATOM      1  H5T RC5     1      30.660  50.980  21.970  1.00  0.00            
+ATOM      2  O5' RC5     1      30.140  50.180  21.880  1.00  0.00            
+ATOM      3  C5' RC5     1      29.720  49.750  23.160  1.00  0.00            
+ATOM      4 1H5' RC5     1      30.580  49.500  23.780  1.00  0.00            
+ATOM      5 2H5' RC5     1      29.130  48.840  23.040  1.00  0.00            
+ATOM      6  C4' RC5     1      28.830  50.750  23.890  1.00  0.00            
+ATOM      7  H4' RC5     1      28.280  51.300  23.120  1.00  0.00            
+ATOM      8  O4' RC5     1      27.950  50.020  24.710  1.00  0.00            
+ATOM      9  C1' RC5     1      27.660  50.790  25.850  1.00  0.00            
+ATOM     10  H1' RC5     1      26.600  50.970  26.030  1.00  0.00            
+ATOM     11  N1  RC5     1      28.070  50.070  27.060  1.00  0.00            
+ATOM     12  C6  RC5     1      28.750  48.880  27.090  1.00  0.00            
+ATOM     13  H6  RC5     1      29.040  48.440  26.150  1.00  0.00            
+ATOM     14  C5  RC5     1      29.080  48.290  28.260  1.00  0.00            
+ATOM     15  H5  RC5     1      29.650  47.380  28.320  1.00  0.00            
+ATOM     16  C4  RC5     1      28.810  49.030  29.460  1.00  0.00            
+ATOM     17  N4  RC5     1      29.130  48.470  30.630  1.00  0.00            
+ATOM     18  H41 RC5     1      29.440  47.510  30.700  1.00  0.00            
+ATOM     19  H42 RC5     1      28.740  49.010  31.390  1.00  0.00            
+ATOM     20  N3  RC5     1      28.030  50.120  29.490  1.00  0.00            
+ATOM     21  C2  RC5     1      27.690  50.620  28.270  1.00  0.00            
+ATOM     22  O2  RC5     1      27.030  51.660  28.360  1.00  0.00            
+ATOM     23  C3' RC5     1      29.540  51.770  24.780  1.00  0.00            
+ATOM     24  H3' RC5     1      30.380  51.300  25.290  1.00  0.00            
+ATOM     25  C2' RC5     1      28.430  52.110  25.770  1.00  0.00            
+ATOM     26 1H2' RC5     1      28.920  52.400  26.700  1.00  0.00            
+ATOM     27  O2' RC5     1      27.680  53.180  25.250  1.00  0.00            
+ATOM     28 2HO' RC5     1      28.160  54.000  25.360  1.00  0.00            
+ATOM     29  O3' RC5     1      30.100  52.900  24.150  1.00  0.00            
+ATOM     30  P    RG     2      31.070  53.870  24.980  1.00  0.00            
+ATOM     31  O1P  RG     2      32.030  54.470  24.020  1.00  0.00            
+ATOM     32  O2P  RG     2      31.500  53.110  26.180  1.00  0.00            
+ATOM     33  O5'  RG     2      29.990  55.020  25.310  1.00  0.00            
+ATOM     34  C5'  RG     2      29.480  55.920  24.350  1.00  0.00            
+ATOM     35 1H5'  RG     2      28.900  55.340  23.630  1.00  0.00            
+ATOM     36 2H5'  RG     2      30.310  56.470  23.910  1.00  0.00            
+ATOM     37  C4'  RG     2      28.590  56.900  25.100  1.00  0.00            
+ATOM     38  H4'  RG     2      27.940  57.460  24.430  1.00  0.00            
+ATOM     39  O4'  RG     2      27.770  56.310  26.090  1.00  0.00            
+ATOM     40  C1'  RG     2      27.780  57.050  27.290  1.00  0.00            
+ATOM     41  H1'  RG     2      26.730  57.160  27.590  1.00  0.00            
+ATOM     42  N9   RG     2      28.410  56.360  28.420  1.00  0.00            
+ATOM     43  C8   RG     2      28.890  55.080  28.430  1.00  0.00            
+ATOM     44  H8   RG     2      28.980  54.440  27.560  1.00  0.00            
+ATOM     45  N7   RG     2      29.300  54.610  29.570  1.00  0.00            
+ATOM     46  C5   RG     2      28.970  55.650  30.440  1.00  0.00            
+ATOM     47  C6   RG     2      28.870  55.680  31.860  1.00  0.00            
+ATOM     48  O6   RG     2      29.130  54.830  32.710  1.00  0.00            
+ATOM     49  N1   RG     2      28.500  56.910  32.380  1.00  0.00            
+ATOM     50  H1   RG     2      28.840  57.070  33.320  1.00  0.00            
+ATOM     51  C2   RG     2      28.140  57.990  31.590  1.00  0.00            
+ATOM     52  N2   RG     2      27.710  59.090  32.230  1.00  0.00            
+ATOM     53  H21  RG     2      27.460  58.940  33.200  1.00  0.00            
+ATOM     54  H22  RG     2      27.440  59.850  31.620  1.00  0.00            
+ATOM     55  N3   RG     2      28.090  57.910  30.260  1.00  0.00            
+ATOM     56  C4   RG     2      28.470  56.720  29.750  1.00  0.00            
+ATOM     57  C3'  RG     2      29.500  57.860  25.870  1.00  0.00            
+ATOM     58  H3'  RG     2      30.250  57.200  26.320  1.00  0.00            
+ATOM     59  C2'  RG     2      28.470  58.350  26.880  1.00  0.00            
+ATOM     60 1H2'  RG     2      28.970  58.820  27.730  1.00  0.00            
+ATOM     61  O2'  RG     2      27.440  59.140  26.350  1.00  0.00            
+ATOM     62 2HO'  RG     2      27.260  58.760  25.490  1.00  0.00            
+ATOM     63  O3'  RG     2      30.050  58.800  24.970  1.00  0.00            
+ATOM     64  P    RC     3      31.480  59.500  25.200  1.00  0.00            
+ATOM     65  O1P  RC     3      31.500  60.560  24.170  1.00  0.00            
+ATOM     66  O2P  RC     3      32.640  58.580  25.180  1.00  0.00            
+ATOM     67  O5'  RC     3      31.330  60.220  26.630  1.00  0.00            
+ATOM     68  C5'  RC     3      30.990  61.590  26.680  1.00  0.00            
+ATOM     69 1H5'  RC     3      30.120  61.790  26.060  1.00  0.00            
+ATOM     70 2H5'  RC     3      31.880  62.120  26.330  1.00  0.00            
+ATOM     71  C4'  RC     3      30.890  62.170  28.090  1.00  0.00            
+ATOM     72  H4'  RC     3      30.590  63.200  27.930  1.00  0.00            
+ATOM     73  O4'  RC     3      29.960  61.470  28.890  1.00  0.00            
+ATOM     74  C1'  RC     3      30.470  61.450  30.210  1.00  0.00            
+ATOM     75  H1'  RC     3      29.690  61.880  30.840  1.00  0.00            
+ATOM     76  N1   RC     3      30.990  60.150  30.660  1.00  0.00            
+ATOM     77  C6   RC     3      31.390  59.150  29.830  1.00  0.00            
+ATOM     78  H6   RC     3      31.400  59.240  28.750  1.00  0.00            
+ATOM     79  C5   RC     3      31.760  57.960  30.360  1.00  0.00            
+ATOM     80  H5   RC     3      32.120  57.140  29.770  1.00  0.00            
+ATOM     81  C4   RC     3      31.880  57.900  31.790  1.00  0.00            
+ATOM     82  N4   RC     3      32.390  56.820  32.390  1.00  0.00            
+ATOM     83  H41  RC     3      32.750  56.050  31.840  1.00  0.00            
+ATOM     84  H42  RC     3      32.360  56.800  33.400  1.00  0.00            
+ATOM     85  N3   RC     3      31.500  58.910  32.590  1.00  0.00            
+ATOM     86  C2   RC     3      31.030  60.060  32.040  1.00  0.00            
+ATOM     87  O2   RC     3      30.760  61.000  32.780  1.00  0.00            
+ATOM     88  C3'  RC     3      32.210  62.270  28.850  1.00  0.00            
+ATOM     89  H3'  RC     3      32.800  61.350  28.800  1.00  0.00            
+ATOM     90  C2'  RC     3      31.640  62.430  30.250  1.00  0.00            
+ATOM     91 1H2'  RC     3      32.310  62.180  31.070  1.00  0.00            
+ATOM     92  O2'  RC     3      31.160  63.750  30.330  1.00  0.00            
+ATOM     93 2HO'  RC     3      31.670  64.410  29.850  1.00  0.00            
+ATOM     94  O3'  RC     3      32.940  63.400  28.400  1.00  0.00            
+ATOM     95  P    RU     4      34.470  63.650  28.820  1.00  0.00            
+ATOM     96  O1P  RU     4      34.870  64.950  28.220  1.00  0.00            
+ATOM     97  O2P  RU     4      35.300  62.450  28.600  1.00  0.00            
+ATOM     98  O5'  RU     4      34.390  63.920  30.410  1.00  0.00            
+ATOM     99  C5'  RU     4      34.230  65.210  30.960  1.00  0.00            
+ATOM    100 1H5'  RU     4      33.320  65.650  30.540  1.00  0.00            
+ATOM    101 2H5'  RU     4      35.060  65.830  30.610  1.00  0.00            
+ATOM    102  C4'  RU     4      34.150  65.220  32.480  1.00  0.00            
+ATOM    103  H4'  RU     4      33.690  66.150  32.810  1.00  0.00            
+ATOM    104  O4'  RU     4      33.300  64.240  33.040  1.00  0.00            
+ATOM    105  C1'  RU     4      33.820  63.740  34.250  1.00  0.00            
+ATOM    106  H1'  RU     4      33.100  63.760  35.060  1.00  0.00            
+ATOM    107  N1   RU     4      34.320  62.370  34.020  1.00  0.00            
+ATOM    108  C6   RU     4      34.440  61.780  32.800  1.00  0.00            
+ATOM    109  H6   RU     4      34.240  62.360  31.910  1.00  0.00            
+ATOM    110  C5   RU     4      34.850  60.500  32.660  1.00  0.00            
+ATOM    111  H5   RU     4      35.070  60.120  31.680  1.00  0.00            
+ATOM    112  C4   RU     4      35.190  59.660  33.790  1.00  0.00            
+ATOM    113  O4   RU     4      35.740  58.560  33.730  1.00  0.00            
+ATOM    114  N3   RU     4      34.980  60.300  35.000  1.00  0.00            
+ATOM    115  H3   RU     4      35.230  59.750  35.800  1.00  0.00            
+ATOM    116  C2   RU     4      34.610  61.630  35.160  1.00  0.00            
+ATOM    117  O2   RU     4      34.500  62.050  36.310  1.00  0.00            
+ATOM    118  C3'  RU     4      35.500  65.110  33.190  1.00  0.00            
+ATOM    119  H3'  RU     4      36.170  64.410  32.690  1.00  0.00            
+ATOM    120  C2'  RU     4      35.010  64.640  34.560  1.00  0.00            
+ATOM    121 1H2'  RU     4      35.840  64.140  35.050  1.00  0.00            
+ATOM    122  O2'  RU     4      34.420  65.630  35.380  1.00  0.00            
+ATOM    123 2HO'  RU     4      34.240  66.370  34.800  1.00  0.00            
+ATOM    124  O3'  RU     4      36.170  66.350  33.160  1.00  0.00            
+ATOM    125  P    RU     5      37.760  66.400  33.430  1.00  0.00            
+ATOM    126  O1P  RU     5      38.260  67.790  33.410  1.00  0.00            
+ATOM    127  O2P  RU     5      38.310  65.420  32.470  1.00  0.00            
+ATOM    128  O5'  RU     5      37.960  65.810  34.910  1.00  0.00            
+ATOM    129  C5'  RU     5      37.770  66.570  36.090  1.00  0.00            
+ATOM    130 1H5'  RU     5      36.790  67.050  36.160  1.00  0.00            
+ATOM    131 2H5'  RU     5      38.480  67.400  36.010  1.00  0.00            
+ATOM    132  C4'  RU     5      38.020  65.740  37.340  1.00  0.00            
+ATOM    133  H4'  RU     5      37.590  66.270  38.190  1.00  0.00            
+ATOM    134  O4'  RU     5      37.280  64.540  37.230  1.00  0.00            
+ATOM    135  C1'  RU     5      38.000  63.440  37.730  1.00  0.00            
+ATOM    136  H1'  RU     5      37.480  63.010  38.590  1.00  0.00            
+ATOM    137  N1   RU     5      38.150  62.330  36.780  1.00  0.00            
+ATOM    138  C6   RU     5      37.910  62.320  35.430  1.00  0.00            
+ATOM    139  H6   RU     5      37.640  63.240  34.930  1.00  0.00            
+ATOM    140  C5   RU     5      38.100  61.270  34.610  1.00  0.00            
+ATOM    141  H5   RU     5      38.030  61.300  33.530  1.00  0.00            
+ATOM    142  C4   RU     5      38.550  59.990  35.100  1.00  0.00            
+ATOM    143  O4   RU     5      38.730  58.910  34.530  1.00  0.00            
+ATOM    144  N3   RU     5      38.670  60.000  36.480  1.00  0.00            
+ATOM    145  H3   RU     5      38.830  59.120  36.960  1.00  0.00            
+ATOM    146  C2   RU     5      38.460  61.090  37.310  1.00  0.00            
+ATOM    147  O2   RU     5      38.490  60.810  38.510  1.00  0.00            
+ATOM    148  C3'  RU     5      39.450  65.280  37.590  1.00  0.00            
+ATOM    149  H3'  RU     5      39.850  65.080  36.590  1.00  0.00            
+ATOM    150  C2'  RU     5      39.300  63.970  38.350  1.00  0.00            
+ATOM    151 1H2'  RU     5      40.180  63.330  38.320  1.00  0.00            
+ATOM    152  O2'  RU     5      38.960  64.270  39.690  1.00  0.00            
+ATOM    153 2HO'  RU     5      39.100  65.210  39.800  1.00  0.00            
+ATOM    154  O3'  RU     5      40.300  66.100  38.360  1.00  0.00            
+ATOM    155  P    RC     6      41.890  66.080  38.070  1.00  0.00            
+ATOM    156  O1P  RC     6      42.550  67.200  38.770  1.00  0.00            
+ATOM    157  O2P  RC     6      42.040  65.890  36.610  1.00  0.00            
+ATOM    158  O5'  RC     6      42.330  64.700  38.790  1.00  0.00            
+ATOM    159  C5'  RC     6      42.340  64.670  40.200  1.00  0.00            
+ATOM    160 1H5'  RC     6      41.360  64.940  40.600  1.00  0.00            
+ATOM    161 2H5'  RC     6      43.050  65.410  40.560  1.00  0.00            
+ATOM    162  C4'  RC     6      42.760  63.280  40.680  1.00  0.00            
+ATOM    163  H4'  RC     6      42.730  63.420  41.760  1.00  0.00            
+ATOM    164  O4'  RC     6      41.820  62.250  40.460  1.00  0.00            
+ATOM    165  C1'  RC     6      42.510  61.030  40.380  1.00  0.00            
+ATOM    166  H1'  RC     6      42.040  60.410  41.140  1.00  0.00            
+ATOM    167  N1   RC     6      42.450  60.400  39.050  1.00  0.00            
+ATOM    168  C6   RC     6      42.030  61.080  37.940  1.00  0.00            
+ATOM    169  H6   RC     6      41.970  62.160  37.910  1.00  0.00            
+ATOM    170  C5   RC     6      41.960  60.470  36.740  1.00  0.00            
+ATOM    171  H5   RC     6      41.700  60.940  35.800  1.00  0.00            
+ATOM    172  C4   RC     6      42.250  59.070  36.670  1.00  0.00            
+ATOM    173  N4   RC     6      42.110  58.380  35.530  1.00  0.00            
+ATOM    174  H41  RC     6      41.760  58.790  34.680  1.00  0.00            
+ATOM    175  H42  RC     6      42.410  57.420  35.620  1.00  0.00            
+ATOM    176  N3   RC     6      42.680  58.430  37.760  1.00  0.00            
+ATOM    177  C2   RC     6      42.800  59.060  38.960  1.00  0.00            
+ATOM    178  O2   RC     6      43.240  58.400  39.900  1.00  0.00            
+ATOM    179  C3'  RC     6      44.150  62.750  40.330  1.00  0.00            
+ATOM    180  H3'  RC     6      44.230  62.800  39.240  1.00  0.00            
+ATOM    181  C2'  RC     6      43.940  61.320  40.820  1.00  0.00            
+ATOM    182 1H2'  RC     6      44.650  60.750  40.220  1.00  0.00            
+ATOM    183  O2'  RC     6      44.070  61.260  42.230  1.00  0.00            
+ATOM    184 2HO'  RC     6      44.510  60.430  42.400  1.00  0.00            
+ATOM    185  O3'  RC     6      45.260  63.390  40.910  1.00  0.00            
+ATOM    186  P    RA     7      46.600  63.620  40.050  1.00  0.00            
+ATOM    187  O1P  RA     7      47.600  64.310  40.900  1.00  0.00            
+ATOM    188  O2P  RA     7      46.140  64.190  38.760  1.00  0.00            
+ATOM    189  O5'  RA     7      47.160  62.150  39.720  1.00  0.00            
+ATOM    190  C5'  RA     7      47.730  61.430  40.790  1.00  0.00            
+ATOM    191 1H5'  RA     7      47.330  61.680  41.770  1.00  0.00            
+ATOM    192 2H5'  RA     7      48.740  61.820  40.920  1.00  0.00            
+ATOM    193  C4'  RA     7      47.910  59.940  40.510  1.00  0.00            
+ATOM    194  H4'  RA     7      48.390  59.480  41.380  1.00  0.00            
+ATOM    195  O4'  RA     7      46.750  59.240  40.140  1.00  0.00            
+ATOM    196  C1'  RA     7      47.000  58.050  39.420  1.00  0.00            
+ATOM    197  H1'  RA     7      46.600  57.200  39.970  1.00  0.00            
+ATOM    198  N9   RA     7      46.450  58.130  38.050  1.00  0.00            
+ATOM    199  C8   RA     7      46.040  59.150  37.230  1.00  0.00            
+ATOM    200  H8   RA     7      45.910  60.150  37.610  1.00  0.00            
+ATOM    201  N7   RA     7      45.600  58.730  36.080  1.00  0.00            
+ATOM    202  C5   RA     7      45.850  57.360  36.080  1.00  0.00            
+ATOM    203  C6   RA     7      45.830  56.330  35.120  1.00  0.00            
+ATOM    204  N6   RA     7      45.680  56.380  33.790  1.00  0.00            
+ATOM    205  H61  RA     7      45.730  57.240  33.270  1.00  0.00            
+ATOM    206  H62  RA     7      45.770  55.460  33.390  1.00  0.00            
+ATOM    207  N1   RA     7      46.180  55.070  35.430  1.00  0.00            
+ATOM    208  C2   RA     7      46.670  54.820  36.630  1.00  0.00            
+ATOM    209  H2   RA     7      47.070  53.840  36.840  1.00  0.00            
+ATOM    210  N3   RA     7      46.880  55.760  37.540  1.00  0.00            
+ATOM    211  C4   RA     7      46.380  56.990  37.290  1.00  0.00            
+ATOM    212  C3'  RA     7      48.930  59.450  39.490  1.00  0.00            
+ATOM    213  H3'  RA     7      48.770  60.010  38.570  1.00  0.00            
+ATOM    214  C2'  RA     7      48.510  58.000  39.280  1.00  0.00            
+ATOM    215 1H2'  RA     7      48.780  57.660  38.280  1.00  0.00            
+ATOM    216  O2'  RA     7      48.770  56.990  40.240  1.00  0.00            
+ATOM    217 2HO'  RA     7      49.430  56.350  39.950  1.00  0.00            
+ATOM    218  O3'  RA     7      50.230  59.730  39.970  1.00  0.00            
+ATOM    219  P    RU     8      51.450  59.420  38.970  1.00  0.00            
+ATOM    220  O1P  RU     8      52.600  59.750  39.840  1.00  0.00            
+ATOM    221  O2P  RU     8      51.260  60.060  37.650  1.00  0.00            
+ATOM    222  O5'  RU     8      51.370  57.810  38.870  1.00  0.00            
+ATOM    223  C5'  RU     8      51.940  56.960  39.840  1.00  0.00            
+ATOM    224 1H5'  RU     8      51.400  56.870  40.780  1.00  0.00            
+ATOM    225 2H5'  RU     8      52.920  57.310  40.160  1.00  0.00            
+ATOM    226  C4'  RU     8      52.080  55.510  39.380  1.00  0.00            
+ATOM    227  H4'  RU     8      52.350  54.910  40.250  1.00  0.00            
+ATOM    228  O4'  RU     8      50.850  55.020  38.910  1.00  0.00            
+ATOM    229  C1'  RU     8      51.030  54.030  37.920  1.00  0.00            
+ATOM    230  H1'  RU     8      50.660  53.090  38.310  1.00  0.00            
+ATOM    231  N1   RU     8      50.360  54.500  36.690  1.00  0.00            
+ATOM    232  C6   RU     8      50.060  55.800  36.420  1.00  0.00            
+ATOM    233  H6   RU     8      50.230  56.560  37.170  1.00  0.00            
+ATOM    234  C5   RU     8      49.540  56.190  35.240  1.00  0.00            
+ATOM    235  H5   RU     8      49.270  57.200  34.980  1.00  0.00            
+ATOM    236  C4   RU     8      49.310  55.260  34.160  1.00  0.00            
+ATOM    237  O4   RU     8      48.840  55.480  33.040  1.00  0.00            
+ATOM    238  N3   RU     8      49.690  53.980  34.520  1.00  0.00            
+ATOM    239  H3   RU     8      49.690  53.270  33.810  1.00  0.00            
+ATOM    240  C2   RU     8      50.230  53.520  35.710  1.00  0.00            
+ATOM    241  O2   RU     8      50.620  52.360  35.830  1.00  0.00            
+ATOM    242  C3'  RU     8      53.090  55.360  38.240  1.00  0.00            
+ATOM    243  H3'  RU     8      53.000  56.150  37.500  1.00  0.00            
+ATOM    244  C2'  RU     8      52.540  54.040  37.700  1.00  0.00            
+ATOM    245 1H2'  RU     8      52.710  53.910  36.630  1.00  0.00            
+ATOM    246  O2'  RU     8      53.070  52.960  38.440  1.00  0.00            
+ATOM    247 2HO'  RU     8      53.050  52.230  37.820  1.00  0.00            
+ATOM    248  O3'  RU     8      54.360  55.210  38.840  1.00  0.00            
+ATOM    249  P    RA     9      55.710  55.760  38.140  1.00  0.00            
+ATOM    250  O1P  RA     9      56.690  55.770  39.240  1.00  0.00            
+ATOM    251  O2P  RA     9      55.380  56.990  37.390  1.00  0.00            
+ATOM    252  O5'  RA     9      55.990  54.590  37.070  1.00  0.00            
+ATOM    253  C5'  RA     9      56.550  53.330  37.370  1.00  0.00            
+ATOM    254 1H5'  RA     9      56.090  52.800  38.210  1.00  0.00            
+ATOM    255 2H5'  RA     9      57.580  53.480  37.710  1.00  0.00            
+ATOM    256  C4'  RA     9      56.750  52.390  36.190  1.00  0.00            
+ATOM    257  H4'  RA     9      57.290  51.510  36.560  1.00  0.00            
+ATOM    258  O4'  RA     9      55.540  51.900  35.640  1.00  0.00            
+ATOM    259  C1'  RA     9      55.700  51.940  34.240  1.00  0.00            
+ATOM    260  H1'  RA     9      55.450  51.040  33.680  1.00  0.00            
+ATOM    261  N9   RA     9      54.640  52.810  33.720  1.00  0.00            
+ATOM    262  C8   RA     9      54.030  53.910  34.280  1.00  0.00            
+ATOM    263  H8   RA     9      54.240  54.170  35.300  1.00  0.00            
+ATOM    264  N7   RA     9      53.090  54.430  33.540  1.00  0.00            
+ATOM    265  C5   RA     9      53.240  53.730  32.350  1.00  0.00            
+ATOM    266  C6   RA     9      52.650  53.740  31.070  1.00  0.00            
+ATOM    267  N6   RA     9      51.890  54.740  30.610  1.00  0.00            
+ATOM    268  H61  RA     9      51.750  55.620  31.090  1.00  0.00            
+ATOM    269  H62  RA     9      51.160  54.520  29.940  1.00  0.00            
+ATOM    270  N1   RA     9      52.790  52.730  30.200  1.00  0.00            
+ATOM    271  C2   RA     9      53.660  51.770  30.460  1.00  0.00            
+ATOM    272  H2   RA     9      53.810  51.000  29.720  1.00  0.00            
+ATOM    273  N3   RA     9      54.400  51.720  31.560  1.00  0.00            
+ATOM    274  C4   RA     9      54.060  52.650  32.480  1.00  0.00            
+ATOM    275  C3'  RA     9      57.540  53.070  35.080  1.00  0.00            
+ATOM    276  H3'  RA     9      57.300  54.130  35.060  1.00  0.00            
+ATOM    277  C2'  RA     9      57.040  52.500  33.760  1.00  0.00            
+ATOM    278 1H2'  RA     9      56.990  53.260  32.980  1.00  0.00            
+ATOM    279  O2'  RA     9      57.830  51.380  33.410  1.00  0.00            
+ATOM    280 2HO'  RA     9      58.510  51.350  34.080  1.00  0.00            
+ATOM    281  O3'  RA     9      58.930  52.870  35.220  1.00  0.00            
+ATOM    282  P    RU    10      60.030  54.050  35.210  1.00  0.00            
+ATOM    283  O1P  RU    10      61.240  53.310  35.640  1.00  0.00            
+ATOM    284  O2P  RU    10      59.490  55.130  36.060  1.00  0.00            
+ATOM    285  O5'  RU    10      60.000  54.470  33.660  1.00  0.00            
+ATOM    286  C5'  RU    10      60.770  55.530  33.150  1.00  0.00            
+ATOM    287 1H5'  RU    10      61.830  55.270  33.080  1.00  0.00            
+ATOM    288 2H5'  RU    10      60.690  56.320  33.900  1.00  0.00            
+ATOM    289  C4'  RU    10      60.350  56.000  31.760  1.00  0.00            
+ATOM    290  H4'  RU    10      60.920  56.920  31.620  1.00  0.00            
+ATOM    291  O4'  RU    10      60.760  55.030  30.830  1.00  0.00            
+ATOM    292  C1'  RU    10      59.600  54.550  30.180  1.00  0.00            
+ATOM    293  H1'  RU    10      59.490  55.030  29.210  1.00  0.00            
+ATOM    294  N1   RU    10      59.830  53.120  29.930  1.00  0.00            
+ATOM    295  C6   RU    10      60.180  52.290  30.960  1.00  0.00            
+ATOM    296  H6   RU    10      60.380  52.740  31.920  1.00  0.00            
+ATOM    297  C5   RU    10      60.330  50.950  30.830  1.00  0.00            
+ATOM    298  H5   RU    10      60.610  50.310  31.660  1.00  0.00            
+ATOM    299  C4   RU    10      60.150  50.300  29.560  1.00  0.00            
+ATOM    300  O4   RU    10      60.210  49.090  29.370  1.00  0.00            
+ATOM    301  N3   RU    10      59.910  51.170  28.500  1.00  0.00            
+ATOM    302  H3   RU    10      59.780  50.740  27.600  1.00  0.00            
+ATOM    303  C2   RU    10      59.760  52.540  28.680  1.00  0.00            
+ATOM    304  O2   RU    10      59.370  53.200  27.720  1.00  0.00            
+ATOM    305  C3'  RU    10      58.850  56.220  31.540  1.00  0.00            
+ATOM    306  H3'  RU    10      58.310  56.480  32.450  1.00  0.00            
+ATOM    307  C2'  RU    10      58.410  54.830  31.100  1.00  0.00            
+ATOM    308 1H2'  RU    10      58.390  54.090  31.910  1.00  0.00            
+ATOM    309  O2'  RU    10      57.160  54.870  30.460  1.00  0.00            
+ATOM    310 2HO'  RU    10      56.930  55.780  30.270  1.00  0.00            
+ATOM    311  O3'  RU    10      58.470  57.100  30.510  1.00  0.00            
+ATOM    312  P    RA    11      58.700  58.690  30.420  1.00  0.00            
+ATOM    313  O1P  RA    11      58.450  59.300  31.750  1.00  0.00            
+ATOM    314  O2P  RA    11      57.950  59.190  29.250  1.00  0.00            
+ATOM    315  O5'  RA    11      60.290  58.910  30.330  1.00  0.00            
+ATOM    316  C5'  RA    11      61.050  58.460  29.230  1.00  0.00            
+ATOM    317 1H5'  RA    11      60.450  58.560  28.330  1.00  0.00            
+ATOM    318 2H5'  RA    11      61.250  57.400  29.410  1.00  0.00            
+ATOM    319  C4'  RA    11      62.400  59.150  29.030  1.00  0.00            
+ATOM    320  H4'  RA    11      62.250  60.220  29.150  1.00  0.00            
+ATOM    321  O4'  RA    11      63.290  58.650  30.000  1.00  0.00            
+ATOM    322  C1'  RA    11      64.370  57.960  29.420  1.00  0.00            
+ATOM    323  H1'  RA    11      65.330  58.350  29.780  1.00  0.00            
+ATOM    324  N9   RA    11      64.180  56.570  29.850  1.00  0.00            
+ATOM    325  C8   RA    11      64.620  55.980  31.010  1.00  0.00            
+ATOM    326  H8   RA    11      65.120  56.600  31.750  1.00  0.00            
+ATOM    327  N7   RA    11      64.440  54.690  31.030  1.00  0.00            
+ATOM    328  C5   RA    11      63.740  54.390  29.860  1.00  0.00            
+ATOM    329  C6   RA    11      63.340  53.190  29.250  1.00  0.00            
+ATOM    330  N6   RA    11      63.650  51.970  29.720  1.00  0.00            
+ATOM    331  H61  RA    11      64.270  51.940  30.520  1.00  0.00            
+ATOM    332  H62  RA    11      63.310  51.130  29.270  1.00  0.00            
+ATOM    333  N1   RA    11      62.740  53.250  28.050  1.00  0.00            
+ATOM    334  C2   RA    11      62.560  54.450  27.520  1.00  0.00            
+ATOM    335  H2   RA    11      62.080  54.460  26.550  1.00  0.00            
+ATOM    336  N3   RA    11      62.970  55.630  27.950  1.00  0.00            
+ATOM    337  C4   RA    11      63.520  55.560  29.190  1.00  0.00            
+ATOM    338  C3'  RA    11      62.990  58.820  27.660  1.00  0.00            
+ATOM    339  H3'  RA    11      62.430  57.940  27.350  1.00  0.00            
+ATOM    340  C2'  RA    11      64.390  58.280  27.930  1.00  0.00            
+ATOM    341 1H2'  RA    11      64.690  57.440  27.300  1.00  0.00            
+ATOM    342  O2'  RA    11      65.310  59.320  27.690  1.00  0.00            
+ATOM    343 2HO'  RA    11      64.830  59.980  27.190  1.00  0.00            
+ATOM    344  O3'  RA    11      62.980  59.750  26.600  1.00  0.00            
+ATOM    345  P    RA    12      61.780  59.660  25.530  1.00  0.00            
+ATOM    346  O1P  RA    12      61.960  60.910  24.770  1.00  0.00            
+ATOM    347  O2P  RA    12      60.460  59.430  26.160  1.00  0.00            
+ATOM    348  O5'  RA    12      62.010  58.460  24.480  1.00  0.00            
+ATOM    349  C5'  RA    12      61.970  57.090  24.810  1.00  0.00            
+ATOM    350 1H5'  RA    12      61.100  57.080  25.470  1.00  0.00            
+ATOM    351 2H5'  RA    12      62.890  56.790  25.310  1.00  0.00            
+ATOM    352  C4'  RA    12      61.510  56.180  23.670  1.00  0.00            
+ATOM    353  H4'  RA    12      61.810  55.190  24.010  1.00  0.00            
+ATOM    354  O4'  RA    12      60.130  56.270  23.390  1.00  0.00            
+ATOM    355  C1'  RA    12      59.950  56.170  22.000  1.00  0.00            
+ATOM    356  H1'  RA    12      59.160  55.450  21.760  1.00  0.00            
+ATOM    357  N9   RA    12      59.600  57.520  21.510  1.00  0.00            
+ATOM    358  C8   RA    12      59.480  58.680  22.240  1.00  0.00            
+ATOM    359  H8   RA    12      59.910  58.730  23.230  1.00  0.00            
+ATOM    360  N7   RA    12      58.890  59.650  21.600  1.00  0.00            
+ATOM    361  C5   RA    12      58.500  59.050  20.410  1.00  0.00            
+ATOM    362  C6   RA    12      57.660  59.450  19.360  1.00  0.00            
+ATOM    363  N6   RA    12      56.960  60.600  19.310  1.00  0.00            
+ATOM    364  H61  RA    12      56.980  61.230  20.100  1.00  0.00            
+ATOM    365  H62  RA    12      56.370  60.850  18.530  1.00  0.00            
+ATOM    366  N1   RA    12      57.520  58.630  18.310  1.00  0.00            
+ATOM    367  C2   RA    12      58.090  57.440  18.280  1.00  0.00            
+ATOM    368  H2   RA    12      58.140  56.860  17.360  1.00  0.00            
+ATOM    369  N3   RA    12      58.810  56.930  19.260  1.00  0.00            
+ATOM    370  C4   RA    12      58.980  57.770  20.310  1.00  0.00            
+ATOM    371  C3'  RA    12      62.260  56.320  22.350  1.00  0.00            
+ATOM    372  H3'  RA    12      62.460  57.380  22.230  1.00  0.00            
+ATOM    373  C2'  RA    12      61.270  55.800  21.320  1.00  0.00            
+ATOM    374 1H2'  RA    12      61.380  56.390  20.410  1.00  0.00            
+ATOM    375  O2'  RA    12      61.220  54.430  21.000  1.00  0.00            
+ATOM    376 2HO'  RA    12      62.130  54.130  21.100  1.00  0.00            
+ATOM    377  O3'  RA    12      63.420  55.510  22.310  1.00  0.00            
+ATOM    378  P    RU    13      64.550  55.950  21.250  1.00  0.00            
+ATOM    379  O1P  RU    13      64.220  57.220  20.550  1.00  0.00            
+ATOM    380  O2P  RU    13      64.890  54.740  20.480  1.00  0.00            
+ATOM    381  O5'  RU    13      65.820  56.240  22.200  1.00  0.00            
+ATOM    382  C5'  RU    13      65.820  57.300  23.120  1.00  0.00            
+ATOM    383 1H5'  RU    13      64.830  57.740  23.050  1.00  0.00            
+ATOM    384 2H5'  RU    13      66.550  58.070  22.850  1.00  0.00            
+ATOM    385  C4'  RU    13      66.210  57.000  24.570  1.00  0.00            
+ATOM    386  H4'  RU    13      66.170  57.910  25.160  1.00  0.00            
+ATOM    387  O4'  RU    13      65.260  56.230  25.270  1.00  0.00            
+ATOM    388  C1'  RU    13      65.880  55.280  26.120  1.00  0.00            
+ATOM    389  H1'  RU    13      65.500  55.310  27.140  1.00  0.00            
+ATOM    390  N1   RU    13      65.810  53.860  25.720  1.00  0.00            
+ATOM    391  C6   RU    13      65.320  53.450  24.520  1.00  0.00            
+ATOM    392  H6   RU    13      64.970  54.280  23.910  1.00  0.00            
+ATOM    393  C5   RU    13      65.210  52.190  24.070  1.00  0.00            
+ATOM    394  H5   RU    13      64.730  51.940  23.130  1.00  0.00            
+ATOM    395  C4   RU    13      65.640  51.090  24.910  1.00  0.00            
+ATOM    396  O4   RU    13      65.750  49.900  24.630  1.00  0.00            
+ATOM    397  N3   RU    13      66.030  51.530  26.160  1.00  0.00            
+ATOM    398  H3   RU    13      66.330  50.800  26.780  1.00  0.00            
+ATOM    399  C2   RU    13      66.170  52.850  26.590  1.00  0.00            
+ATOM    400  O2   RU    13      66.510  53.060  27.750  1.00  0.00            
+ATOM    401  C3'  RU    13      67.600  56.400  24.770  1.00  0.00            
+ATOM    402  H3'  RU    13      67.830  55.640  24.020  1.00  0.00            
+ATOM    403  C2'  RU    13      67.330  55.740  26.110  1.00  0.00            
+ATOM    404 1H2'  RU    13      68.020  54.900  26.230  1.00  0.00            
+ATOM    405  O2'  RU    13      67.460  56.590  27.230  1.00  0.00            
+ATOM    406 2HO'  RU    13      67.780  57.410  26.850  1.00  0.00            
+ATOM    407  O3'  RU    13      68.700  57.270  24.890  1.00  0.00            
+ATOM    408  P    RC    14      70.180  56.810  24.450  1.00  0.00            
+ATOM    409  O1P  RC    14      71.130  57.940  24.370  1.00  0.00            
+ATOM    410  O2P  RC    14      70.040  55.880  23.310  1.00  0.00            
+ATOM    411  O5'  RC    14      70.780  55.880  25.610  1.00  0.00            
+ATOM    412  C5'  RC    14      70.970  56.350  26.930  1.00  0.00            
+ATOM    413 1H5'  RC    14      70.050  56.880  27.200  1.00  0.00            
+ATOM    414 2H5'  RC    14      71.810  57.040  26.990  1.00  0.00            
+ATOM    415  C4'  RC    14      71.180  55.210  27.910  1.00  0.00            
+ATOM    416  H4'  RC    14      71.320  55.630  28.910  1.00  0.00            
+ATOM    417  O4'  RC    14      70.070  54.340  27.890  1.00  0.00            
+ATOM    418  C1'  RC    14      70.480  53.010  28.100  1.00  0.00            
+ATOM    419  H1'  RC    14      69.940  52.640  28.970  1.00  0.00            
+ATOM    420  N1   RC    14      70.230  52.150  26.920  1.00  0.00            
+ATOM    421  C6   RC    14      69.660  52.650  25.790  1.00  0.00            
+ATOM    422  H6   RC    14      69.480  53.710  25.700  1.00  0.00            
+ATOM    423  C5   RC    14      69.290  51.800  24.800  1.00  0.00            
+ATOM    424  H5   RC    14      68.910  52.110  23.840  1.00  0.00            
+ATOM    425  C4   RC    14      69.400  50.400  25.090  1.00  0.00            
+ATOM    426  N4   RC    14      69.110  49.570  24.080  1.00  0.00            
+ATOM    427  H41  RC    14      68.670  49.740  23.190  1.00  0.00            
+ATOM    428  H42  RC    14      69.130  48.610  24.390  1.00  0.00            
+ATOM    429  N3   RC    14      69.900  49.920  26.240  1.00  0.00            
+ATOM    430  C2   RC    14      70.280  50.800  27.200  1.00  0.00            
+ATOM    431  O2   RC    14      70.590  50.370  28.310  1.00  0.00            
+ATOM    432  C3'  RC    14      72.350  54.250  27.680  1.00  0.00            
+ATOM    433  H3'  RC    14      72.340  54.050  26.610  1.00  0.00            
+ATOM    434  C2'  RC    14      71.960  53.000  28.470  1.00  0.00            
+ATOM    435 1H2'  RC    14      72.520  52.140  28.090  1.00  0.00            
+ATOM    436  O2'  RC    14      72.120  53.120  29.860  1.00  0.00            
+ATOM    437 2HO'  RC    14      72.110  52.230  30.230  1.00  0.00            
+ATOM    438  O3'  RC    14      73.530  54.900  28.090  1.00  0.00            
+ATOM    439  P    RC    15      74.890  54.570  27.290  1.00  0.00            
+ATOM    440  O1P  RC    15      76.020  55.280  27.930  1.00  0.00            
+ATOM    441  O2P  RC    15      74.650  54.720  25.830  1.00  0.00            
+ATOM    442  O5'  RC    15      75.070  52.990  27.520  1.00  0.00            
+ATOM    443  C5'  RC    15      75.480  52.590  28.800  1.00  0.00            
+ATOM    444 1H5'  RC    15      74.880  52.950  29.640  1.00  0.00            
+ATOM    445 2H5'  RC    15      76.490  52.990  28.860  1.00  0.00            
+ATOM    446  C4'  RC    15      75.580  51.060  28.800  1.00  0.00            
+ATOM    447  H4'  RC    15      76.010  50.760  29.760  1.00  0.00            
+ATOM    448  O4'  RC    15      74.350  50.390  28.620  1.00  0.00            
+ATOM    449  C1'  RC    15      74.700  49.180  27.990  1.00  0.00            
+ATOM    450  H1'  RC    15      74.230  48.390  28.580  1.00  0.00            
+ATOM    451  N1   RC    15      74.170  49.090  26.620  1.00  0.00            
+ATOM    452  C6   RC    15      73.720  50.160  25.910  1.00  0.00            
+ATOM    453  H6   RC    15      73.870  51.150  26.320  1.00  0.00            
+ATOM    454  C5   RC    15      72.970  50.040  24.790  1.00  0.00            
+ATOM    455  H5   RC    15      72.570  50.910  24.300  1.00  0.00            
+ATOM    456  C4   RC    15      72.790  48.680  24.360  1.00  0.00            
+ATOM    457  N4   RC    15      71.970  48.480  23.310  1.00  0.00            
+ATOM    458  H41  RC    15      71.770  49.250  22.700  1.00  0.00            
+ATOM    459  H42  RC    15      71.860  47.540  22.970  1.00  0.00            
+ATOM    460  N3   RC    15      73.340  47.600  24.920  1.00  0.00            
+ATOM    461  C2   RC    15      74.050  47.830  26.050  1.00  0.00            
+ATOM    462  O2   RC    15      74.430  46.820  26.630  1.00  0.00            
+ATOM    463  C3'  RC    15      76.640  50.540  27.840  1.00  0.00            
+ATOM    464  H3'  RC    15      76.430  50.840  26.810  1.00  0.00            
+ATOM    465  C2'  RC    15      76.220  49.070  27.910  1.00  0.00            
+ATOM    466 1H2'  RC    15      76.560  48.610  26.980  1.00  0.00            
+ATOM    467  O2'  RC    15      76.630  48.360  29.050  1.00  0.00            
+ATOM    468 2HO'  RC    15      77.380  48.810  29.450  1.00  0.00            
+ATOM    469  O3'  RC    15      78.020  50.670  28.080  1.00  0.00            
+ATOM    470  P    RU    16      79.100  50.580  26.880  1.00  0.00            
+ATOM    471  O1P  RU    16      80.420  50.680  27.530  1.00  0.00            
+ATOM    472  O2P  RU    16      78.640  51.580  25.900  1.00  0.00            
+ATOM    473  O5'  RU    16      78.990  49.130  26.200  1.00  0.00            
+ATOM    474  C5'  RU    16      79.440  47.980  26.880  1.00  0.00            
+ATOM    475 1H5'  RU    16      78.920  48.050  27.840  1.00  0.00            
+ATOM    476 2H5'  RU    16      80.520  48.090  26.950  1.00  0.00            
+ATOM    477  C4'  RU    16      79.000  46.660  26.260  1.00  0.00            
+ATOM    478  H4'  RU    16      79.290  45.870  26.950  1.00  0.00            
+ATOM    479  O4'  RU    16      77.640  46.550  25.930  1.00  0.00            
+ATOM    480  C1'  RU    16      77.470  45.800  24.750  1.00  0.00            
+ATOM    481  H1'  RU    16      76.850  44.930  24.950  1.00  0.00            
+ATOM    482  N1   RU    16      76.730  46.560  23.720  1.00  0.00            
+ATOM    483  C6   RU    16      76.800  47.920  23.730  1.00  0.00            
+ATOM    484  H6   RU    16      77.350  48.450  24.490  1.00  0.00            
+ATOM    485  C5   RU    16      76.070  48.580  22.810  1.00  0.00            
+ATOM    486  H5   RU    16      76.110  49.660  22.850  1.00  0.00            
+ATOM    487  C4   RU    16      75.380  47.890  21.740  1.00  0.00            
+ATOM    488  O4   RU    16      74.770  48.410  20.810  1.00  0.00            
+ATOM    489  N3   RU    16      75.370  46.500  21.780  1.00  0.00            
+ATOM    490  H3   RU    16      74.720  46.100  21.120  1.00  0.00            
+ATOM    491  C2   RU    16      76.010  45.810  22.810  1.00  0.00            
+ATOM    492  O2   RU    16      75.850  44.600  22.860  1.00  0.00            
+ATOM    493  C3'  RU    16      79.740  46.450  24.940  1.00  0.00            
+ATOM    494  H3'  RU    16      79.800  47.340  24.310  1.00  0.00            
+ATOM    495  C2'  RU    16      78.850  45.440  24.220  1.00  0.00            
+ATOM    496 1H2'  RU    16      78.980  45.480  23.140  1.00  0.00            
+ATOM    497  O2'  RU    16      79.120  44.110  24.600  1.00  0.00            
+ATOM    498 2HO'  RU    16      80.060  43.910  24.560  1.00  0.00            
+ATOM    499  O3'  RU    16      81.070  46.050  25.190  1.00  0.00            
+ATOM    500  P    RA    17      82.130  45.890  23.990  1.00  0.00            
+ATOM    501  O1P  RA    17      83.500  45.670  24.510  1.00  0.00            
+ATOM    502  O2P  RA    17      81.860  46.870  22.920  1.00  0.00            
+ATOM    503  O5'  RA    17      81.620  44.470  23.430  1.00  0.00            
+ATOM    504  C5'  RA    17      82.090  43.190  23.790  1.00  0.00            
+ATOM    505 1H5'  RA    17      81.670  42.830  24.730  1.00  0.00            
+ATOM    506 2H5'  RA    17      83.170  43.240  23.930  1.00  0.00            
+ATOM    507  C4'  RA    17      81.700  42.190  22.710  1.00  0.00            
+ATOM    508  H4'  RA    17      82.200  41.270  23.020  1.00  0.00            
+ATOM    509  O4'  RA    17      80.300  42.110  22.570  1.00  0.00            
+ATOM    510  C1'  RA    17      80.000  41.930  21.200  1.00  0.00            
+ATOM    511  H1'  RA    17      79.400  41.030  21.110  1.00  0.00            
+ATOM    512  N9   RA    17      79.290  43.120  20.700  1.00  0.00            
+ATOM    513  C8   RA    17      79.480  44.440  21.030  1.00  0.00            
+ATOM    514  H8   RA    17      80.300  44.780  21.640  1.00  0.00            
+ATOM    515  N7   RA    17      78.760  45.260  20.320  1.00  0.00            
+ATOM    516  C5   RA    17      77.970  44.410  19.550  1.00  0.00            
+ATOM    517  C6   RA    17      77.020  44.700  18.560  1.00  0.00            
+ATOM    518  N6   RA    17      76.620  45.960  18.320  1.00  0.00            
+ATOM    519  H61  RA    17      77.100  46.700  18.820  1.00  0.00            
+ATOM    520  H62  RA    17      75.940  46.150  17.600  1.00  0.00            
+ATOM    521  N1   RA    17      76.540  43.670  17.840  1.00  0.00            
+ATOM    522  C2   RA    17      76.900  42.430  18.160  1.00  0.00            
+ATOM    523  H2   RA    17      76.480  41.640  17.550  1.00  0.00            
+ATOM    524  N3   RA    17      77.780  42.050  19.060  1.00  0.00            
+ATOM    525  C4   RA    17      78.330  43.100  19.710  1.00  0.00            
+ATOM    526  C3'  RA    17      82.280  42.480  21.330  1.00  0.00            
+ATOM    527  H3'  RA    17      82.080  43.530  21.100  1.00  0.00            
+ATOM    528  C2'  RA    17      81.320  41.630  20.490  1.00  0.00            
+ATOM    529 1H2'  RA    17      81.310  42.050  19.490  1.00  0.00            
+ATOM    530  O2'  RA    17      81.590  40.250  20.510  1.00  0.00            
+ATOM    531 2HO'  RA    17      82.510  40.090  20.720  1.00  0.00            
+ATOM    532  O3'  RA    17      83.650  42.270  21.120  1.00  0.00            
+ATOM    533  P    RA    18      84.400  42.940  19.860  1.00  0.00            
+ATOM    534  O1P  RA    18      85.830  42.580  19.990  1.00  0.00            
+ATOM    535  O2P  RA    18      84.070  44.380  19.880  1.00  0.00            
+ATOM    536  O5'  RA    18      83.860  42.290  18.480  1.00  0.00            
+ATOM    537  C5'  RA    18      84.150  40.950  18.140  1.00  0.00            
+ATOM    538 1H5'  RA    18      83.860  40.370  19.020  1.00  0.00            
+ATOM    539 2H5'  RA    18      85.180  40.940  17.780  1.00  0.00            
+ATOM    540  C4'  RA    18      83.240  40.500  17.000  1.00  0.00            
+ATOM    541  H4'  RA    18      83.380  39.420  16.920  1.00  0.00            
+ATOM    542  O4'  RA    18      81.900  40.690  17.390  1.00  0.00            
+ATOM    543  C1'  RA    18      81.140  41.200  16.310  1.00  0.00            
+ATOM    544  H1'  RA    18      80.280  40.560  16.130  1.00  0.00            
+ATOM    545  N9   RA    18      80.670  42.580  16.470  1.00  0.00            
+ATOM    546  C8   RA    18      81.130  43.640  17.210  1.00  0.00            
+ATOM    547  H8   RA    18      81.900  43.490  17.950  1.00  0.00            
+ATOM    548  N7   RA    18      80.470  44.760  17.060  1.00  0.00            
+ATOM    549  C5   RA    18      79.560  44.460  16.050  1.00  0.00            
+ATOM    550  C6   RA    18      78.630  45.220  15.320  1.00  0.00            
+ATOM    551  N6   RA    18      78.580  46.560  15.370  1.00  0.00            
+ATOM    552  H61  RA    18      79.020  46.920  16.210  1.00  0.00            
+ATOM    553  H62  RA    18      77.740  46.960  14.980  1.00  0.00            
+ATOM    554  N1   RA    18      77.920  44.650  14.340  1.00  0.00            
+ATOM    555  C2   RA    18      78.080  43.350  14.160  1.00  0.00            
+ATOM    556  H2   RA    18      77.410  42.940  13.410  1.00  0.00            
+ATOM    557  N3   RA    18      78.900  42.520  14.780  1.00  0.00            
+ATOM    558  C4   RA    18      79.660  43.140  15.730  1.00  0.00            
+ATOM    559  C3'  RA    18      83.480  41.270  15.710  1.00  0.00            
+ATOM    560  H3'  RA    18      83.590  42.340  15.890  1.00  0.00            
+ATOM    561  C2'  RA    18      82.090  41.070  15.120  1.00  0.00            
+ATOM    562 1H2'  RA    18      81.850  41.780  14.320  1.00  0.00            
+ATOM    563  O2'  RA    18      81.910  39.740  14.690  1.00  0.00            
+ATOM    564 2HO'  RA    18      82.760  39.550  14.300  1.00  0.00            
+ATOM    565  O3'  RA    18      84.500  40.830  14.850  1.00  0.00            
+ATOM    566  P    RU    19      85.260  41.870  13.890  1.00  0.00            
+ATOM    567  O1P  RU    19      85.960  40.990  12.930  1.00  0.00            
+ATOM    568  O2P  RU    19      86.040  42.880  14.650  1.00  0.00            
+ATOM    569  O5'  RU    19      84.010  42.500  13.100  1.00  0.00            
+ATOM    570  C5'  RU    19      83.280  41.790  12.140  1.00  0.00            
+ATOM    571 1H5'  RU    19      82.820  40.890  12.560  1.00  0.00            
+ATOM    572 2H5'  RU    19      83.880  41.540  11.270  1.00  0.00            
+ATOM    573  C4'  RU    19      82.190  42.650  11.510  1.00  0.00            
+ATOM    574  H4'  RU    19      81.680  42.000  10.800  1.00  0.00            
+ATOM    575  O4'  RU    19      81.250  43.290  12.360  1.00  0.00            
+ATOM    576  C1'  RU    19      80.910  44.540  11.810  1.00  0.00            
+ATOM    577  H1'  RU    19      79.850  44.660  11.600  1.00  0.00            
+ATOM    578  N1   RU    19      81.290  45.680  12.670  1.00  0.00            
+ATOM    579  C6   RU    19      82.170  45.550  13.710  1.00  0.00            
+ATOM    580  H6   RU    19      82.580  44.560  13.810  1.00  0.00            
+ATOM    581  C5   RU    19      82.410  46.490  14.650  1.00  0.00            
+ATOM    582  H5   RU    19      83.110  46.330  15.450  1.00  0.00            
+ATOM    583  C4   RU    19      81.820  47.800  14.470  1.00  0.00            
+ATOM    584  O4   RU    19      82.100  48.710  15.250  1.00  0.00            
+ATOM    585  N3   RU    19      80.970  47.940  13.390  1.00  0.00            
+ATOM    586  H3   RU    19      80.470  48.810  13.270  1.00  0.00            
+ATOM    587  C2   RU    19      80.610  46.880  12.570  1.00  0.00            
+ATOM    588  O2   RU    19      79.760  47.070  11.700  1.00  0.00            
+ATOM    589  C3'  RU    19      82.760  43.820  10.710  1.00  0.00            
+ATOM    590  H3'  RU    19      83.490  44.370  11.290  1.00  0.00            
+ATOM    591  C2'  RU    19      81.580  44.750  10.460  1.00  0.00            
+ATOM    592 1H2'  RU    19      81.860  45.790  10.260  1.00  0.00            
+ATOM    593  O2'  RU    19      80.770  44.330   9.390  1.00  0.00            
+ATOM    594 2HO'  RU    19      81.370  44.000   8.710  1.00  0.00            
+ATOM    595  O3'  RU    19      83.360  43.400   9.500  1.00  0.00            
+ATOM    596  P    RG    20      84.480  44.290   8.770  1.00  0.00            
+ATOM    597  O1P  RG    20      84.940  43.640   7.520  1.00  0.00            
+ATOM    598  O2P  RG    20      85.540  44.560   9.770  1.00  0.00            
+ATOM    599  O5'  RG    20      83.930  45.750   8.380  1.00  0.00            
+ATOM    600  C5'  RG    20      82.970  45.890   7.350  1.00  0.00            
+ATOM    601 1H5'  RG    20      82.200  45.120   7.380  1.00  0.00            
+ATOM    602 2H5'  RG    20      83.500  45.720   6.410  1.00  0.00            
+ATOM    603  C4'  RG    20      82.380  47.290   7.340  1.00  0.00            
+ATOM    604  H4'  RG    20      81.650  47.250   6.530  1.00  0.00            
+ATOM    605  O4'  RG    20      81.850  47.680   8.590  1.00  0.00            
+ATOM    606  C1'  RG    20      81.500  49.040   8.510  1.00  0.00            
+ATOM    607  H1'  RG    20      80.460  49.140   8.190  1.00  0.00            
+ATOM    608  N9   RG    20      81.580  49.680   9.840  1.00  0.00            
+ATOM    609  C8   RG    20      82.290  49.350  10.970  1.00  0.00            
+ATOM    610  H8   RG    20      82.710  48.370  11.130  1.00  0.00            
+ATOM    611  N7   RG    20      82.500  50.340  11.790  1.00  0.00            
+ATOM    612  C5   RG    20      81.790  51.370  11.190  1.00  0.00            
+ATOM    613  C6   RG    20      81.540  52.720  11.570  1.00  0.00            
+ATOM    614  O6   RG    20      81.950  53.370  12.530  1.00  0.00            
+ATOM    615  N1   RG    20      80.750  53.490  10.730  1.00  0.00            
+ATOM    616  H1   RG    20      80.330  54.340  11.070  1.00  0.00            
+ATOM    617  C2   RG    20      80.400  53.020   9.480  1.00  0.00            
+ATOM    618  N2   RG    20      79.680  53.850   8.710  1.00  0.00            
+ATOM    619  H21  RG    20      79.570  54.770   9.120  1.00  0.00            
+ATOM    620  H22  RG    20      79.370  53.530   7.810  1.00  0.00            
+ATOM    621  N3   RG    20      80.560  51.750   9.090  1.00  0.00            
+ATOM    622  C4   RG    20      81.290  51.020   9.970  1.00  0.00            
+ATOM    623  C3'  RG    20      83.270  48.480   7.010  1.00  0.00            
+ATOM    624  H3'  RG    20      84.210  48.410   7.550  1.00  0.00            
+ATOM    625  C2'  RG    20      82.450  49.670   7.500  1.00  0.00            
+ATOM    626 1H2'  RG    20      83.060  50.490   7.890  1.00  0.00            
+ATOM    627  O2'  RG    20      81.700  50.300   6.480  1.00  0.00            
+ATOM    628 2HO'  RG    20      82.380  50.740   5.960  1.00  0.00            
+ATOM    629  O3'  RG    20      83.530  48.520   5.620  1.00  0.00            
+ATOM    630  P    RA    21      84.730  49.450   5.090  1.00  0.00            
+ATOM    631  O1P  RA    21      85.230  48.780   3.860  1.00  0.00            
+ATOM    632  O2P  RA    21      85.790  49.610   6.110  1.00  0.00            
+ATOM    633  O5'  RA    21      84.020  50.870   4.860  1.00  0.00            
+ATOM    634  C5'  RA    21      83.180  51.100   3.750  1.00  0.00            
+ATOM    635 1H5'  RA    21      82.480  50.260   3.730  1.00  0.00            
+ATOM    636 2H5'  RA    21      83.830  51.060   2.880  1.00  0.00            
+ATOM    637  C4'  RA    21      82.500  52.450   3.910  1.00  0.00            
+ATOM    638  H4'  RA    21      81.750  52.530   3.120  1.00  0.00            
+ATOM    639  O4'  RA    21      81.890  52.720   5.160  1.00  0.00            
+ATOM    640  C1'  RA    21      81.820  54.110   5.380  1.00  0.00            
+ATOM    641  H1'  RA    21      80.790  54.480   5.320  1.00  0.00            
+ATOM    642  N9   RA    21      82.470  54.490   6.640  1.00  0.00            
+ATOM    643  C8   RA    21      82.970  53.600   7.560  1.00  0.00            
+ATOM    644  H8   RA    21      83.010  52.520   7.490  1.00  0.00            
+ATOM    645  N7   RA    21      83.340  54.230   8.640  1.00  0.00            
+ATOM    646  C5   RA    21      82.840  55.520   8.520  1.00  0.00            
+ATOM    647  C6   RA    21      82.800  56.690   9.300  1.00  0.00            
+ATOM    648  N6   RA    21      83.430  56.740  10.480  1.00  0.00            
+ATOM    649  H61  RA    21      84.030  55.950  10.690  1.00  0.00            
+ATOM    650  H62  RA    21      83.570  57.620  10.950  1.00  0.00            
+ATOM    651  N1   RA    21      82.360  57.870   8.850  1.00  0.00            
+ATOM    652  C2   RA    21      81.870  57.880   7.620  1.00  0.00            
+ATOM    653  H2   RA    21      81.470  58.840   7.330  1.00  0.00            
+ATOM    654  N3   RA    21      81.890  56.880   6.760  1.00  0.00            
+ATOM    655  C4   RA    21      82.290  55.690   7.280  1.00  0.00            
+ATOM    656  C3'  RA    21      83.520  53.580   3.770  1.00  0.00            
+ATOM    657  H3'  RA    21      84.220  53.410   4.580  1.00  0.00            
+ATOM    658  C2'  RA    21      82.650  54.730   4.260  1.00  0.00            
+ATOM    659 1H2'  RA    21      83.240  55.530   4.700  1.00  0.00            
+ATOM    660  O2'  RA    21      81.740  55.200   3.280  1.00  0.00            
+ATOM    661 2HO'  RA    21      81.450  56.090   3.500  1.00  0.00            
+ATOM    662  O3'  RA    21      84.060  53.630   2.470  1.00  0.00            
+ATOM    663  P    RU    22      85.450  54.440   2.390  1.00  0.00            
+ATOM    664  O1P  RU    22      85.920  54.210   1.010  1.00  0.00            
+ATOM    665  O2P  RU    22      86.330  53.940   3.470  1.00  0.00            
+ATOM    666  O5'  RU    22      85.260  56.020   2.640  1.00  0.00            
+ATOM    667  C5'  RU    22      84.240  56.760   2.000  1.00  0.00            
+ATOM    668 1H5'  RU    22      83.350  56.130   1.940  1.00  0.00            
+ATOM    669 2H5'  RU    22      84.510  57.000   0.970  1.00  0.00            
+ATOM    670  C4'  RU    22      83.860  58.060   2.690  1.00  0.00            
+ATOM    671  H4'  RU    22      82.990  58.480   2.190  1.00  0.00            
+ATOM    672  O4'  RU    22      83.630  57.890   4.070  1.00  0.00            
+ATOM    673  C1'  RU    22      84.520  58.720   4.780  1.00  0.00            
+ATOM    674  H1'  RU    22      84.150  59.740   4.920  1.00  0.00            
+ATOM    675  N1   RU    22      84.960  58.190   6.080  1.00  0.00            
+ATOM    676  C6   RU    22      85.370  56.890   6.200  1.00  0.00            
+ATOM    677  H6   RU    22      85.320  56.220   5.360  1.00  0.00            
+ATOM    678  C5   RU    22      85.870  56.470   7.380  1.00  0.00            
+ATOM    679  H5   RU    22      86.240  55.460   7.450  1.00  0.00            
+ATOM    680  C4   RU    22      86.000  57.340   8.530  1.00  0.00            
+ATOM    681  O4   RU    22      86.460  57.010   9.620  1.00  0.00            
+ATOM    682  N3   RU    22      85.510  58.620   8.310  1.00  0.00            
+ATOM    683  H3   RU    22      85.520  59.230   9.110  1.00  0.00            
+ATOM    684  C2   RU    22      85.040  59.120   7.100  1.00  0.00            
+ATOM    685  O2   RU    22      84.660  60.290   7.120  1.00  0.00            
+ATOM    686  C3'  RU    22      85.130  58.900   2.520  1.00  0.00            
+ATOM    687  H3'  RU    22      85.840  58.560   1.770  1.00  0.00            
+ATOM    688  C2'  RU    22      85.760  58.760   3.900  1.00  0.00            
+ATOM    689 1H2'  RU    22      86.330  57.830   4.000  1.00  0.00            
+ATOM    690  O2'  RU    22      86.550  59.900   4.190  1.00  0.00            
+ATOM    691 2HO'  RU    22      86.750  60.410   3.400  1.00  0.00            
+ATOM    692  O3'  RU    22      84.710  60.210   2.230  1.00  0.00            
+ATOM    693  P    RA    23      85.510  61.210   1.250  1.00  0.00            
+ATOM    694  O1P  RA    23      85.390  60.700  -0.130  1.00  0.00            
+ATOM    695  O2P  RA    23      86.840  61.350   1.870  1.00  0.00            
+ATOM    696  O5'  RA    23      84.610  62.540   1.400  1.00  0.00            
+ATOM    697  C5'  RA    23      83.390  62.660   0.710  1.00  0.00            
+ATOM    698 1H5'  RA    23      82.870  61.710   0.610  1.00  0.00            
+ATOM    699 2H5'  RA    23      83.650  62.970  -0.300  1.00  0.00            
+ATOM    700  C4'  RA    23      82.360  63.700   1.150  1.00  0.00            
+ATOM    701  H4'  RA    23      81.420  63.670   0.600  1.00  0.00            
+ATOM    702  O4'  RA    23      82.160  63.410   2.520  1.00  0.00            
+ATOM    703  C1'  RA    23      82.410  64.610   3.220  1.00  0.00            
+ATOM    704  H1'  RA    23      81.530  64.810   3.820  1.00  0.00            
+ATOM    705  N9   RA    23      83.460  64.490   4.250  1.00  0.00            
+ATOM    706  C8   RA    23      84.260  63.410   4.520  1.00  0.00            
+ATOM    707  H8   RA    23      84.310  62.470   3.990  1.00  0.00            
+ATOM    708  N7   RA    23      85.060  63.670   5.520  1.00  0.00            
+ATOM    709  C5   RA    23      84.730  64.930   5.990  1.00  0.00            
+ATOM    710  C6   RA    23      85.240  65.890   6.880  1.00  0.00            
+ATOM    711  N6   RA    23      86.410  65.850   7.530  1.00  0.00            
+ATOM    712  H61  RA    23      86.850  64.940   7.500  1.00  0.00            
+ATOM    713  H62  RA    23      86.730  66.740   7.890  1.00  0.00            
+ATOM    714  N1   RA    23      84.730  67.120   6.990  1.00  0.00            
+ATOM    715  C2   RA    23      83.790  67.420   6.100  1.00  0.00            
+ATOM    716  H2   RA    23      83.450  68.440   6.120  1.00  0.00            
+ATOM    717  N3   RA    23      83.250  66.710   5.120  1.00  0.00            
+ATOM    718  C4   RA    23      83.800  65.480   5.140  1.00  0.00            
+ATOM    719  C3'  RA    23      82.960  65.070   0.880  1.00  0.00            
+ATOM    720  H3'  RA    23      84.040  65.070   0.830  1.00  0.00            
+ATOM    721  C2'  RA    23      82.690  65.740   2.230  1.00  0.00            
+ATOM    722 1H2'  RA    23      83.610  66.250   2.490  1.00  0.00            
+ATOM    723  O2'  RA    23      81.610  66.640   2.290  1.00  0.00            
+ATOM    724 2HO'  RA    23      80.820  66.110   2.370  1.00  0.00            
+ATOM    725  O3'  RA    23      82.400  65.840  -0.160  1.00  0.00            
+ATOM    726  P    RU    24      82.700  65.520  -1.710  1.00  0.00            
+ATOM    727  O1P  RU    24      84.090  65.020  -1.840  1.00  0.00            
+ATOM    728  O2P  RU    24      82.300  66.720  -2.490  1.00  0.00            
+ATOM    729  O5'  RU    24      81.740  64.290  -2.100  1.00  0.00            
+ATOM    730  C5'  RU    24      80.330  64.260  -2.090  1.00  0.00            
+ATOM    731 1H5'  RU    24      79.960  64.990  -2.810  1.00  0.00            
+ATOM    732 2H5'  RU    24      79.870  64.450  -1.120  1.00  0.00            
+ATOM    733  C4'  RU    24      79.820  62.960  -2.690  1.00  0.00            
+ATOM    734  H4'  RU    24      78.730  62.910  -2.740  1.00  0.00            
+ATOM    735  O4'  RU    24      80.210  62.930  -4.040  1.00  0.00            
+ATOM    736  C1'  RU    24      80.980  61.770  -4.250  1.00  0.00            
+ATOM    737  H1'  RU    24      80.200  61.080  -4.540  1.00  0.00            
+ATOM    738  N1   RU    24      82.030  62.090  -5.240  1.00  0.00            
+ATOM    739  C6   RU    24      82.940  63.100  -5.090  1.00  0.00            
+ATOM    740  H6   RU    24      82.870  63.700  -4.190  1.00  0.00            
+ATOM    741  C5   RU    24      83.870  63.300  -6.050  1.00  0.00            
+ATOM    742  H5   RU    24      84.610  64.070  -5.920  1.00  0.00            
+ATOM    743  C4   RU    24      84.090  62.370  -7.130  1.00  0.00            
+ATOM    744  O4   RU    24      85.020  62.390  -7.940  1.00  0.00            
+ATOM    745  N3   RU    24      83.050  61.460  -7.300  1.00  0.00            
+ATOM    746  H3   RU    24      83.280  60.740  -7.970  1.00  0.00            
+ATOM    747  C2   RU    24      82.010  61.330  -6.390  1.00  0.00            
+ATOM    748  O2   RU    24      81.050  60.620  -6.700  1.00  0.00            
+ATOM    749  C3'  RU    24      80.330  61.690  -2.010  1.00  0.00            
+ATOM    750  H3'  RU    24      80.720  61.870  -1.000  1.00  0.00            
+ATOM    751  C2'  RU    24      81.550  61.420  -2.880  1.00  0.00            
+ATOM    752 1H2'  RU    24      82.410  62.060  -2.710  1.00  0.00            
+ATOM    753  O2'  RU    24      81.890  60.060  -2.700  1.00  0.00            
+ATOM    754 2HO'  RU    24      81.120  59.550  -2.420  1.00  0.00            
+ATOM    755  O3'  RU    24      79.280  60.750  -2.120  1.00  0.00            
+ATOM    756  P    RG    25      78.100  60.720  -1.030  1.00  0.00            
+ATOM    757  O1P  RG    25      77.150  59.680  -1.490  1.00  0.00            
+ATOM    758  O2P  RG    25      77.610  62.110  -0.890  1.00  0.00            
+ATOM    759  O5'  RG    25      78.840  60.280   0.330  1.00  0.00            
+ATOM    760  C5'  RG    25      79.290  58.970   0.580  1.00  0.00            
+ATOM    761 1H5'  RG    25      80.160  58.730  -0.030  1.00  0.00            
+ATOM    762 2H5'  RG    25      78.600  58.190   0.250  1.00  0.00            
+ATOM    763  C4'  RG    25      79.810  58.660   1.980  1.00  0.00            
+ATOM    764  H4'  RG    25      80.240  57.670   1.860  1.00  0.00            
+ATOM    765  O4'  RG    25      80.820  59.600   2.290  1.00  0.00            
+ATOM    766  C1'  RG    25      80.820  59.730   3.690  1.00  0.00            
+ATOM    767  H1'  RG    25      81.750  59.740   4.260  1.00  0.00            
+ATOM    768  N9   RG    25      80.310  61.080   4.010  1.00  0.00            
+ATOM    769  C8   RG    25      79.440  61.850   3.270  1.00  0.00            
+ATOM    770  H8   RG    25      79.040  61.500   2.330  1.00  0.00            
+ATOM    771  N7   RG    25      79.040  62.930   3.890  1.00  0.00            
+ATOM    772  C5   RG    25      79.810  62.930   5.050  1.00  0.00            
+ATOM    773  C6   RG    25      79.940  63.930   6.050  1.00  0.00            
+ATOM    774  O6   RG    25      79.460  65.050   6.020  1.00  0.00            
+ATOM    775  N1   RG    25      80.870  63.610   7.040  1.00  0.00            
+ATOM    776  H1   RG    25      81.030  64.320   7.740  1.00  0.00            
+ATOM    777  C2   RG    25      81.570  62.430   7.020  1.00  0.00            
+ATOM    778  N2   RG    25      82.510  62.250   7.960  1.00  0.00            
+ATOM    779  H21  RG    25      82.660  62.950   8.680  1.00  0.00            
+ATOM    780  H22  RG    25      83.270  61.630   7.730  1.00  0.00            
+ATOM    781  N3   RG    25      81.490  61.490   6.070  1.00  0.00            
+ATOM    782  C4   RG    25      80.510  61.760   5.180  1.00  0.00            
+ATOM    783  C3'  RG    25      78.870  58.620   3.180  1.00  0.00            
+ATOM    784  H3'  RG    25      78.270  59.530   3.240  1.00  0.00            
+ATOM    785  C2'  RG    25      79.910  58.680   4.300  1.00  0.00            
+ATOM    786 1H2'  RG    25      79.440  59.000   5.230  1.00  0.00            
+ATOM    787  O2'  RG    25      80.750  57.550   4.390  1.00  0.00            
+ATOM    788 2HO'  RG    25      81.150  57.520   5.260  1.00  0.00            
+ATOM    789  O3'  RG    25      78.050  57.480   3.080  1.00  0.00            
+ATOM    790  P    RG    26      76.640  57.430   3.870  1.00  0.00            
+ATOM    791  O1P  RG    26      76.150  56.040   3.680  1.00  0.00            
+ATOM    792  O2P  RG    26      75.850  58.580   3.390  1.00  0.00            
+ATOM    793  O5'  RG    26      77.050  57.730   5.400  1.00  0.00            
+ATOM    794  C5'  RG    26      77.730  56.770   6.170  1.00  0.00            
+ATOM    795 1H5'  RG    26      78.650  56.520   5.630  1.00  0.00            
+ATOM    796 2H5'  RG    26      77.050  55.920   6.250  1.00  0.00            
+ATOM    797  C4'  RG    26      78.010  57.230   7.590  1.00  0.00            
+ATOM    798  H4'  RG    26      78.630  56.470   8.050  1.00  0.00            
+ATOM    799  O4'  RG    26      78.670  58.470   7.450  1.00  0.00            
+ATOM    800  C1'  RG    26      78.320  59.380   8.470  1.00  0.00            
+ATOM    801  H1'  RG    26      79.070  59.630   9.230  1.00  0.00            
+ATOM    802  N9   RG    26      77.810  60.660   7.950  1.00  0.00            
+ATOM    803  C8   RG    26      76.910  60.790   6.920  1.00  0.00            
+ATOM    804  H8   RG    26      76.620  59.980   6.270  1.00  0.00            
+ATOM    805  N7   RG    26      76.470  62.010   6.780  1.00  0.00            
+ATOM    806  C5   RG    26      77.110  62.740   7.770  1.00  0.00            
+ATOM    807  C6   RG    26      76.990  64.120   8.070  1.00  0.00            
+ATOM    808  O6   RG    26      76.340  64.980   7.470  1.00  0.00            
+ATOM    809  N1   RG    26      77.670  64.490   9.220  1.00  0.00            
+ATOM    810  H1   RG    26      77.620  65.430   9.570  1.00  0.00            
+ATOM    811  C2   RG    26      78.450  63.570   9.900  1.00  0.00            
+ATOM    812  N2   RG    26      79.290  63.980  10.870  1.00  0.00            
+ATOM    813  H21  RG    26      79.390  64.940  11.160  1.00  0.00            
+ATOM    814  H22  RG    26      79.920  63.250  11.180  1.00  0.00            
+ATOM    815  N3   RG    26      78.670  62.300   9.560  1.00  0.00            
+ATOM    816  C4   RG    26      77.930  61.910   8.490  1.00  0.00            
+ATOM    817  C3'  RG    26      76.750  57.450   8.430  1.00  0.00            
+ATOM    818  H3'  RG    26      75.940  57.570   7.720  1.00  0.00            
+ATOM    819  C2'  RG    26      77.190  58.680   9.220  1.00  0.00            
+ATOM    820 1H2'  RG    26      76.310  59.310   9.380  1.00  0.00            
+ATOM    821  O2'  RG    26      77.750  58.240  10.430  1.00  0.00            
+ATOM    822 2HO'  RG    26      77.350  58.650  11.200  1.00  0.00            
+ATOM    823  O3'  RG    26      76.440  56.370   9.280  1.00  0.00            
+ATOM    824  P    RU    27      74.980  55.990   9.860  1.00  0.00            
+ATOM    825  O1P  RU    27      73.960  56.880   9.270  1.00  0.00            
+ATOM    826  O2P  RU    27      75.110  55.920  11.330  1.00  0.00            
+ATOM    827  O5'  RU    27      74.750  54.500   9.300  1.00  0.00            
+ATOM    828  C5'  RU    27      74.660  54.240   7.920  1.00  0.00            
+ATOM    829 1H5'  RU    27      75.220  55.020   7.410  1.00  0.00            
+ATOM    830 2H5'  RU    27      73.640  54.410   7.560  1.00  0.00            
+ATOM    831  C4'  RU    27      75.230  52.880   7.540  1.00  0.00            
+ATOM    832  H4'  RU    27      75.250  52.750   6.450  1.00  0.00            
+ATOM    833  O4'  RU    27      76.560  52.750   7.980  1.00  0.00            
+ATOM    834  C1'  RU    27      76.800  51.400   8.290  1.00  0.00            
+ATOM    835  H1'  RU    27      77.600  51.170   7.570  1.00  0.00            
+ATOM    836  N1   RU    27      77.350  51.050   9.610  1.00  0.00            
+ATOM    837  C6   RU    27      77.280  51.890  10.680  1.00  0.00            
+ATOM    838  H6   RU    27      76.600  52.720  10.620  1.00  0.00            
+ATOM    839  C5   RU    27      77.990  51.720  11.820  1.00  0.00            
+ATOM    840  H5   RU    27      77.870  52.420  12.630  1.00  0.00            
+ATOM    841  C4   RU    27      78.750  50.490  11.970  1.00  0.00            
+ATOM    842  O4   RU    27      79.390  50.190  12.970  1.00  0.00            
+ATOM    843  N3   RU    27      78.660  49.590  10.920  1.00  0.00            
+ATOM    844  H3   RU    27      79.050  48.680  11.140  1.00  0.00            
+ATOM    845  C2   RU    27      78.030  49.850   9.710  1.00  0.00            
+ATOM    846  O2   RU    27      78.240  49.110   8.750  1.00  0.00            
+ATOM    847  C3'  RU    27      74.460  51.740   8.180  1.00  0.00            
+ATOM    848  H3'  RU    27      74.280  51.940   9.240  1.00  0.00            
+ATOM    849  C2'  RU    27      75.500  50.620   8.150  1.00  0.00            
+ATOM    850 1H2'  RU    27      75.380  49.740   8.790  1.00  0.00            
+ATOM    851  O2'  RU    27      75.580  50.100   6.850  1.00  0.00            
+ATOM    852 2HO'  RU    27      75.430  49.150   6.840  1.00  0.00            
+ATOM    853  O3'  RU    27      73.230  51.460   7.540  1.00  0.00            
+ATOM    854  P    RU    28      72.100  50.660   8.360  1.00  0.00            
+ATOM    855  O1P  RU    28      70.890  50.670   7.500  1.00  0.00            
+ATOM    856  O2P  RU    28      72.080  51.190   9.740  1.00  0.00            
+ATOM    857  O5'  RU    28      72.590  49.130   8.410  1.00  0.00            
+ATOM    858  C5'  RU    28      72.470  48.240   7.330  1.00  0.00            
+ATOM    859 1H5'  RU    28      73.100  48.640   6.530  1.00  0.00            
+ATOM    860 2H5'  RU    28      71.430  48.290   7.020  1.00  0.00            
+ATOM    861  C4'  RU    28      73.010  46.860   7.710  1.00  0.00            
+ATOM    862  H4'  RU    28      72.980  46.250   6.810  1.00  0.00            
+ATOM    863  O4'  RU    28      74.400  46.910   7.970  1.00  0.00            
+ATOM    864  C1'  RU    28      74.680  45.920   8.930  1.00  0.00            
+ATOM    865  H1'  RU    28      75.510  45.330   8.540  1.00  0.00            
+ATOM    866  N1   RU    28      75.130  46.480  10.220  1.00  0.00            
+ATOM    867  C6   RU    28      74.790  47.750  10.560  1.00  0.00            
+ATOM    868  H6   RU    28      74.130  48.340   9.950  1.00  0.00            
+ATOM    869  C5   RU    28      75.380  48.390  11.590  1.00  0.00            
+ATOM    870  H5   RU    28      75.050  49.370  11.890  1.00  0.00            
+ATOM    871  C4   RU    28      76.410  47.730  12.370  1.00  0.00            
+ATOM    872  O4   RU    28      76.870  48.150  13.430  1.00  0.00            
+ATOM    873  N3   RU    28      76.750  46.460  11.940  1.00  0.00            
+ATOM    874  H3   RU    28      77.480  45.980  12.460  1.00  0.00            
+ATOM    875  C2   RU    28      76.120  45.790  10.900  1.00  0.00            
+ATOM    876  O2   RU    28      76.440  44.610  10.730  1.00  0.00            
+ATOM    877  C3'  RU    28      72.310  46.120   8.840  1.00  0.00            
+ATOM    878  H3'  RU    28      72.160  46.760   9.710  1.00  0.00            
+ATOM    879  C2'  RU    28      73.410  45.100   9.140  1.00  0.00            
+ATOM    880 1H2'  RU    28      73.360  44.780  10.180  1.00  0.00            
+ATOM    881  O2'  RU    28      73.470  44.080   8.170  1.00  0.00            
+ATOM    882 2HO'  RU    28      72.710  44.040   7.590  1.00  0.00            
+ATOM    883  O3'  RU    28      71.060  45.530   8.550  1.00  0.00            
+ATOM    884  P    RU    29      70.100  45.310   9.820  1.00  0.00            
+ATOM    885  O1P  RU    29      68.800  44.850   9.290  1.00  0.00            
+ATOM    886  O2P  RU    29      70.170  46.520  10.670  1.00  0.00            
+ATOM    887  O5'  RU    29      70.710  44.100  10.690  1.00  0.00            
+ATOM    888  C5'  RU    29      70.940  42.790  10.220  1.00  0.00            
+ATOM    889 1H5'  RU    29      71.420  42.890   9.250  1.00  0.00            
+ATOM    890 2H5'  RU    29      69.970  42.300  10.130  1.00  0.00            
+ATOM    891  C4'  RU    29      71.830  41.890  11.090  1.00  0.00            
+ATOM    892  H4'  RU    29      72.110  40.960  10.600  1.00  0.00            
+ATOM    893  O4'  RU    29      73.030  42.520  11.460  1.00  0.00            
+ATOM    894  C1'  RU    29      73.460  42.140  12.750  1.00  0.00            
+ATOM    895  H1'  RU    29      74.390  41.580  12.640  1.00  0.00            
+ATOM    896  N1   RU    29      73.660  43.280  13.670  1.00  0.00            
+ATOM    897  C6   RU    29      73.040  44.490  13.560  1.00  0.00            
+ATOM    898  H6   RU    29      72.470  44.670  12.660  1.00  0.00            
+ATOM    899  C5   RU    29      73.280  45.470  14.460  1.00  0.00            
+ATOM    900  H5   RU    29      72.750  46.400  14.330  1.00  0.00            
+ATOM    901  C4   RU    29      74.280  45.320  15.490  1.00  0.00            
+ATOM    902  O4   RU    29      74.590  46.180  16.320  1.00  0.00            
+ATOM    903  N3   RU    29      74.970  44.120  15.480  1.00  0.00            
+ATOM    904  H3   RU    29      75.560  43.920  16.270  1.00  0.00            
+ATOM    905  C2   RU    29      74.580  43.060  14.670  1.00  0.00            
+ATOM    906  O2   RU    29      75.040  41.940  14.870  1.00  0.00            
+ATOM    907  C3'  RU    29      71.150  41.700  12.440  1.00  0.00            
+ATOM    908  H3'  RU    29      70.740  42.620  12.870  1.00  0.00            
+ATOM    909  C2'  RU    29      72.330  41.290  13.310  1.00  0.00            
+ATOM    910 1H2'  RU    29      72.130  41.580  14.340  1.00  0.00            
+ATOM    911  O2'  RU    29      72.770  39.950  13.260  1.00  0.00            
+ATOM    912 2HO'  RU    29      72.520  39.570  14.110  1.00  0.00            
+ATOM    913  O3'  RU    29      70.140  40.720  12.460  1.00  0.00            
+ATOM    914  P    RG    30      69.010  40.730  13.610  1.00  0.00            
+ATOM    915  O1P  RG    30      68.080  39.650  13.220  1.00  0.00            
+ATOM    916  O2P  RG    30      68.540  42.130  13.660  1.00  0.00            
+ATOM    917  O5'  RG    30      69.740  40.330  14.990  1.00  0.00            
+ATOM    918  C5'  RG    30      70.040  38.970  15.220  1.00  0.00            
+ATOM    919 1H5'  RG    30      70.390  38.480  14.310  1.00  0.00            
+ATOM    920 2H5'  RG    30      69.110  38.440  15.440  1.00  0.00            
+ATOM    921  C4'  RG    30      71.130  38.700  16.250  1.00  0.00            
+ATOM    922  H4'  RG    30      71.320  37.630  16.210  1.00  0.00            
+ATOM    923  O4'  RG    30      72.350  39.390  16.090  1.00  0.00            
+ATOM    924  C1'  RG    30      72.880  39.720  17.350  1.00  0.00            
+ATOM    925  H1'  RG    30      73.820  39.180  17.460  1.00  0.00            
+ATOM    926  N9   RG    30      72.910  41.150  17.690  1.00  0.00            
+ATOM    927  C8   RG    30      72.270  42.190  17.070  1.00  0.00            
+ATOM    928  H8   RG    30      71.580  42.110  16.240  1.00  0.00            
+ATOM    929  N7   RG    30      72.590  43.370  17.530  1.00  0.00            
+ATOM    930  C5   RG    30      73.420  43.070  18.600  1.00  0.00            
+ATOM    931  C6   RG    30      73.970  43.900  19.610  1.00  0.00            
+ATOM    932  O6   RG    30      73.840  45.120  19.730  1.00  0.00            
+ATOM    933  N1   RG    30      74.710  43.210  20.560  1.00  0.00            
+ATOM    934  H1   RG    30      75.160  43.760  21.280  1.00  0.00            
+ATOM    935  C2   RG    30      74.860  41.840  20.600  1.00  0.00            
+ATOM    936  N2   RG    30      75.610  41.260  21.550  1.00  0.00            
+ATOM    937  H21  RG    30      76.190  41.680  22.260  1.00  0.00            
+ATOM    938  H22  RG    30      75.780  40.280  21.390  1.00  0.00            
+ATOM    939  N3   RG    30      74.370  41.050  19.630  1.00  0.00            
+ATOM    940  C4   RG    30      73.650  41.720  18.700  1.00  0.00            
+ATOM    941  C3'  RG    30      70.630  38.970  17.670  1.00  0.00            
+ATOM    942  H3'  RG    30      70.210  39.970  17.600  1.00  0.00            
+ATOM    943  C2'  RG    30      72.000  38.960  18.340  1.00  0.00            
+ATOM    944 1H2'  RG    30      72.060  39.510  19.280  1.00  0.00            
+ATOM    945  O2'  RG    30      72.540  37.660  18.430  1.00  0.00            
+ATOM    946 2HO'  RG    30      71.780  37.070  18.410  1.00  0.00            
+ATOM    947  O3'  RG    30      69.700  38.040  18.180  1.00  0.00            
+ATOM    948  P    RG    31      68.890  38.390  19.530  1.00  0.00            
+ATOM    949  O1P  RG    31      68.040  37.250  19.930  1.00  0.00            
+ATOM    950  O2P  RG    31      68.290  39.720  19.260  1.00  0.00            
+ATOM    951  O5'  RG    31      70.010  38.600  20.670  1.00  0.00            
+ATOM    952  C5'  RG    31      70.750  37.540  21.220  1.00  0.00            
+ATOM    953 1H5'  RG    31      71.270  37.100  20.370  1.00  0.00            
+ATOM    954 2H5'  RG    31      70.140  36.740  21.640  1.00  0.00            
+ATOM    955  C4'  RG    31      71.650  37.990  22.370  1.00  0.00            
+ATOM    956  H4'  RG    31      72.280  37.220  22.820  1.00  0.00            
+ATOM    957  O4'  RG    31      72.560  38.980  21.930  1.00  0.00            
+ATOM    958  C1'  RG    31      72.770  39.850  23.030  1.00  0.00            
+ATOM    959  H1'  RG    31      73.830  39.910  23.260  1.00  0.00            
+ATOM    960  N9   RG    31      72.340  41.220  22.690  1.00  0.00            
+ATOM    961  C8   RG    31      71.470  41.640  21.720  1.00  0.00            
+ATOM    962  H8   RG    31      71.160  40.860  21.040  1.00  0.00            
+ATOM    963  N7   RG    31      71.190  42.910  21.690  1.00  0.00            
+ATOM    964  C5   RG    31      71.860  43.400  22.800  1.00  0.00            
+ATOM    965  C6   RG    31      72.220  44.740  23.100  1.00  0.00            
+ATOM    966  O6   RG    31      71.890  45.790  22.560  1.00  0.00            
+ATOM    967  N1   RG    31      72.990  44.820  24.250  1.00  0.00            
+ATOM    968  H1   RG    31      73.220  45.710  24.670  1.00  0.00            
+ATOM    969  C2   RG    31      73.530  43.700  24.850  1.00  0.00            
+ATOM    970  N2   RG    31      74.060  44.030  26.040  1.00  0.00            
+ATOM    971  H21  RG    31      74.140  45.020  26.220  1.00  0.00            
+ATOM    972  H22  RG    31      74.640  43.390  26.560  1.00  0.00            
+ATOM    973  N3   RG    31      73.410  42.430  24.450  1.00  0.00            
+ATOM    974  C4   RG    31      72.570  42.380  23.380  1.00  0.00            
+ATOM    975  C3'  RG    31      70.770  38.720  23.390  1.00  0.00            
+ATOM    976  H3'  RG    31      70.230  39.570  22.980  1.00  0.00            
+ATOM    977  C2'  RG    31      71.950  39.280  24.190  1.00  0.00            
+ATOM    978 1H2'  RG    31      71.640  40.140  24.790  1.00  0.00            
+ATOM    979  O2'  RG    31      72.700  38.340  24.920  1.00  0.00            
+ATOM    980 2HO'  RG    31      72.130  37.870  25.520  1.00  0.00            
+ATOM    981  O3'  RG    31      69.870  37.870  24.060  1.00  0.00            
+ATOM    982  P    RG    32      68.630  38.530  24.840  1.00  0.00            
+ATOM    983  O1P  RG    32      67.890  37.440  25.510  1.00  0.00            
+ATOM    984  O2P  RG    32      67.880  39.340  23.840  1.00  0.00            
+ATOM    985  O5'  RG    32      69.330  39.490  25.920  1.00  0.00            
+ATOM    986  C5'  RG    32      70.040  39.070  27.070  1.00  0.00            
+ATOM    987 1H5'  RG    32      70.640  38.210  26.760  1.00  0.00            
+ATOM    988 2H5'  RG    32      69.350  38.580  27.750  1.00  0.00            
+ATOM    989  C4'  RG    32      70.890  40.080  27.820  1.00  0.00            
+ATOM    990  H4'  RG    32      71.550  39.520  28.490  1.00  0.00            
+ATOM    991  O4'  RG    32      71.600  40.940  26.960  1.00  0.00            
+ATOM    992  C1'  RG    32      71.540  42.290  27.390  1.00  0.00            
+ATOM    993  H1'  RG    32      72.530  42.730  27.330  1.00  0.00            
+ATOM    994  N9   RG    32      70.690  43.150  26.550  1.00  0.00            
+ATOM    995  C8   RG    32      69.870  42.810  25.510  1.00  0.00            
+ATOM    996  H8   RG    32      69.870  41.770  25.230  1.00  0.00            
+ATOM    997  N7   RG    32      69.330  43.850  24.920  1.00  0.00            
+ATOM    998  C5   RG    32      69.710  44.910  25.730  1.00  0.00            
+ATOM    999  C6   RG    32      69.290  46.270  25.660  1.00  0.00            
+ATOM   1000  O6   RG    32      68.540  46.820  24.860  1.00  0.00            
+ATOM   1001  N1   RG    32      70.010  47.050  26.550  1.00  0.00            
+ATOM   1002  H1   RG    32      69.800  48.040  26.510  1.00  0.00            
+ATOM   1003  C2   RG    32      70.900  46.540  27.480  1.00  0.00            
+ATOM   1004  N2   RG    32      71.260  47.460  28.380  1.00  0.00            
+ATOM   1005  H21  RG    32      70.990  48.430  28.370  1.00  0.00            
+ATOM   1006  H22  RG    32      71.920  47.290  29.120  1.00  0.00            
+ATOM   1007  N3   RG    32      71.190  45.250  27.670  1.00  0.00            
+ATOM   1008  C4   RG    32      70.520  44.500  26.750  1.00  0.00            
+ATOM   1009  C3'  RG    32      70.000  40.990  28.670  1.00  0.00            
+ATOM   1010  H3'  RG    32      69.120  41.250  28.080  1.00  0.00            
+ATOM   1011  C2'  RG    32      70.880  42.230  28.760  1.00  0.00            
+ATOM   1012 1H2'  RG    32      70.280  43.120  28.930  1.00  0.00            
+ATOM   1013  O2'  RG    32      71.900  42.060  29.720  1.00  0.00            
+ATOM   1014 2HO'  RG    32      71.930  41.120  29.920  1.00  0.00            
+ATOM   1015  O3'  RG    32      69.530  40.430  29.880  1.00  0.00            
+ATOM   1016  P    RA    33      68.150  40.900  30.560  1.00  0.00            
+ATOM   1017  O1P  RA    33      67.910  39.970  31.680  1.00  0.00            
+ATOM   1018  O2P  RA    33      67.180  41.060  29.460  1.00  0.00            
+ATOM   1019  O5'  RA    33      68.440  42.400  31.050  1.00  0.00            
+ATOM   1020  C5'  RA    33      69.470  42.630  31.990  1.00  0.00            
+ATOM   1021 1H5'  RA    33      70.400  42.200  31.630  1.00  0.00            
+ATOM   1022 2H5'  RA    33      69.370  42.170  32.980  1.00  0.00            
+ATOM   1023  C4'  RA    33      69.650  44.120  32.250  1.00  0.00            
+ATOM   1024  H4'  RA    33      70.370  44.170  33.060  1.00  0.00            
+ATOM   1025  O4'  RA    33      70.180  44.850  31.160  1.00  0.00            
+ATOM   1026  C1'  RA    33      69.590  46.120  31.010  1.00  0.00            
+ATOM   1027  H1'  RA    33      70.450  46.770  30.850  1.00  0.00            
+ATOM   1028  N9   RA    33      68.620  46.210  29.900  1.00  0.00            
+ATOM   1029  C8   RA    33      68.040  45.210  29.160  1.00  0.00            
+ATOM   1030  H8   RA    33      68.300  44.180  29.360  1.00  0.00            
+ATOM   1031  N7   RA    33      67.110  45.590  28.320  1.00  0.00            
+ATOM   1032  C5   RA    33      67.210  46.980  28.320  1.00  0.00            
+ATOM   1033  C6   RA    33      66.550  48.040  27.670  1.00  0.00            
+ATOM   1034  N6   RA    33      65.620  47.860  26.720  1.00  0.00            
+ATOM   1035  H61  RA    33      65.370  46.970  26.310  1.00  0.00            
+ATOM   1036  H62  RA    33      65.400  48.710  26.220  1.00  0.00            
+ATOM   1037  N1   RA    33      66.850  49.300  27.980  1.00  0.00            
+ATOM   1038  C2   RA    33      67.730  49.490  28.960  1.00  0.00            
+ATOM   1039  H2   RA    33      67.870  50.530  29.220  1.00  0.00            
+ATOM   1040  N3   RA    33      68.430  48.600  29.630  1.00  0.00            
+ATOM   1041  C4   RA    33      68.110  47.330  29.290  1.00  0.00            
+ATOM   1042  C3'  RA    33      68.470  44.930  32.770  1.00  0.00            
+ATOM   1043  H3'  RA    33      67.540  44.690  32.260  1.00  0.00            
+ATOM   1044  C2'  RA    33      68.920  46.330  32.370  1.00  0.00            
+ATOM   1045 1H2'  RA    33      68.010  46.910  32.220  1.00  0.00            
+ATOM   1046  O2'  RA    33      69.800  47.020  33.240  1.00  0.00            
+ATOM   1047 2HO'  RA    33      69.570  46.680  34.110  1.00  0.00            
+ATOM   1048  O3'  RA    33      68.320  44.820  34.170  1.00  0.00            
+ATOM   1049  P    RG    34      66.840  44.550  34.740  1.00  0.00            
+ATOM   1050  O1P  RG    34      66.970  44.570  36.220  1.00  0.00            
+ATOM   1051  O2P  RG    34      66.350  43.350  34.020  1.00  0.00            
+ATOM   1052  O5'  RG    34      65.940  45.720  34.110  1.00  0.00            
+ATOM   1053  C5'  RG    34      66.130  47.070  34.480  1.00  0.00            
+ATOM   1054 1H5'  RG    34      67.200  47.260  34.440  1.00  0.00            
+ATOM   1055 2H5'  RG    34      65.720  47.260  35.470  1.00  0.00            
+ATOM   1056  C4'  RG    34      65.430  48.090  33.590  1.00  0.00            
+ATOM   1057  H4'  RG    34      65.800  49.060  33.920  1.00  0.00            
+ATOM   1058  O4'  RG    34      65.720  47.910  32.230  1.00  0.00            
+ATOM   1059  C1'  RG    34      64.700  48.480  31.440  1.00  0.00            
+ATOM   1060  H1'  RG    34      65.030  49.330  30.840  1.00  0.00            
+ATOM   1061  N9   RG    34      64.250  47.480  30.450  1.00  0.00            
+ATOM   1062  C8   RG    34      64.360  46.110  30.440  1.00  0.00            
+ATOM   1063  H8   RG    34      64.880  45.490  31.150  1.00  0.00            
+ATOM   1064  N7   RG    34      63.770  45.580  29.410  1.00  0.00            
+ATOM   1065  C5   RG    34      63.250  46.640  28.670  1.00  0.00            
+ATOM   1066  C6   RG    34      62.640  46.670  27.390  1.00  0.00            
+ATOM   1067  O6   RG    34      62.590  45.790  26.530  1.00  0.00            
+ATOM   1068  N1   RG    34      62.520  47.980  26.950  1.00  0.00            
+ATOM   1069  H1   RG    34      62.010  48.160  26.090  1.00  0.00            
+ATOM   1070  C2   RG    34      62.750  49.120  27.690  1.00  0.00            
+ATOM   1071  N2   RG    34      62.550  50.300  27.080  1.00  0.00            
+ATOM   1072  H21  RG    34      62.130  50.210  26.170  1.00  0.00            
+ATOM   1073  H22  RG    34      62.480  51.230  27.470  1.00  0.00            
+ATOM   1074  N3   RG    34      63.380  49.080  28.870  1.00  0.00            
+ATOM   1075  C4   RG    34      63.600  47.810  29.280  1.00  0.00            
+ATOM   1076  C3'  RG    34      63.900  48.080  33.580  1.00  0.00            
+ATOM   1077  H3'  RG    34      63.460  47.100  33.400  1.00  0.00            
+ATOM   1078  C2'  RG    34      63.600  48.960  32.380  1.00  0.00            
+ATOM   1079 1H2'  RG    34      62.640  48.760  31.910  1.00  0.00            
+ATOM   1080  O2'  RG    34      63.780  50.340  32.600  1.00  0.00            
+ATOM   1081 2HO'  RG    34      63.110  50.630  33.230  1.00  0.00            
+ATOM   1082  O3'  RG    34      63.430  48.770  34.720  1.00  0.00            
+ATOM   1083  P    RU    35      63.000  47.920  36.020  1.00  0.00            
+ATOM   1084  O1P  RU    35      63.470  48.590  37.260  1.00  0.00            
+ATOM   1085  O2P  RU    35      63.290  46.470  35.900  1.00  0.00            
+ATOM   1086  O5'  RU    35      61.400  48.050  35.980  1.00  0.00            
+ATOM   1087  C5'  RU    35      60.750  49.180  36.510  1.00  0.00            
+ATOM   1088 1H5'  RU    35      61.240  50.100  36.180  1.00  0.00            
+ATOM   1089 2H5'  RU    35      60.780  49.170  37.600  1.00  0.00            
+ATOM   1090  C4'  RU    35      59.320  49.360  35.990  1.00  0.00            
+ATOM   1091  H4'  RU    35      58.890  50.270  36.400  1.00  0.00            
+ATOM   1092  O4'  RU    35      59.340  49.320  34.580  1.00  0.00            
+ATOM   1093  C1'  RU    35      58.550  48.260  34.090  1.00  0.00            
+ATOM   1094  H1'  RU    35      57.500  48.540  33.970  1.00  0.00            
+ATOM   1095  N1   RU    35      59.110  47.680  32.850  1.00  0.00            
+ATOM   1096  C6   RU    35      60.340  47.100  32.740  1.00  0.00            
+ATOM   1097  H6   RU    35      61.020  47.150  33.570  1.00  0.00            
+ATOM   1098  C5   RU    35      60.790  46.450  31.640  1.00  0.00            
+ATOM   1099  H5   RU    35      61.790  46.040  31.600  1.00  0.00            
+ATOM   1100  C4   RU    35      59.920  46.330  30.490  1.00  0.00            
+ATOM   1101  O4   RU    35      60.120  45.660  29.480  1.00  0.00            
+ATOM   1102  N3   RU    35      58.670  46.920  30.660  1.00  0.00            
+ATOM   1103  H3   RU    35      57.980  46.610  29.990  1.00  0.00            
+ATOM   1104  C2   RU    35      58.220  47.570  31.800  1.00  0.00            
+ATOM   1105  O2   RU    35      57.080  48.010  31.800  1.00  0.00            
+ATOM   1106  C3'  RU    35      58.460  48.170  36.380  1.00  0.00            
+ATOM   1107  H3'  RU    35      58.840  47.490  37.140  1.00  0.00            
+ATOM   1108  C2'  RU    35      58.650  47.220  35.200  1.00  0.00            
+ATOM   1109 1H2'  RU    35      59.620  46.730  35.190  1.00  0.00            
+ATOM   1110  O2'  RU    35      57.580  46.300  35.200  1.00  0.00            
+ATOM   1111 2HO'  RU    35      57.630  45.830  36.030  1.00  0.00            
+ATOM   1112  O3'  RU    35      57.140  48.560  36.700  1.00  0.00            
+ATOM   1113  P    RU    36      56.790  49.050  38.190  1.00  0.00            
+ATOM   1114  O1P  RU    36      55.590  49.920  38.170  1.00  0.00            
+ATOM   1115  O2P  RU    36      57.950  49.350  39.060  1.00  0.00            
+ATOM   1116  O5'  RU    36      56.290  47.590  38.650  1.00  0.00            
+ATOM   1117  C5'  RU    36      54.940  47.400  39.010  1.00  0.00            
+ATOM   1118 1H5'  RU    36      54.290  47.870  38.270  1.00  0.00            
+ATOM   1119 2H5'  RU    36      54.840  47.830  40.010  1.00  0.00            
+ATOM   1120  C4'  RU    36      54.550  45.930  39.170  1.00  0.00            
+ATOM   1121  H4'  RU    36      55.260  45.450  39.840  1.00  0.00            
+ATOM   1122  O4'  RU    36      53.270  45.790  39.740  1.00  0.00            
+ATOM   1123  C1'  RU    36      52.540  45.000  38.830  1.00  0.00            
+ATOM   1124  H1'  RU    36      52.780  43.980  39.120  1.00  0.00            
+ATOM   1125  N1   RU    36      51.100  45.310  38.920  1.00  0.00            
+ATOM   1126  C6   RU    36      50.740  46.600  39.160  1.00  0.00            
+ATOM   1127  H6   RU    36      51.530  47.300  39.410  1.00  0.00            
+ATOM   1128  C5   RU    36      49.450  47.000  39.240  1.00  0.00            
+ATOM   1129  H5   RU    36      49.170  48.010  39.490  1.00  0.00            
+ATOM   1130  C4   RU    36      48.370  46.090  38.930  1.00  0.00            
+ATOM   1131  O4   RU    36      47.160  46.300  38.920  1.00  0.00            
+ATOM   1132  N3   RU    36      48.850  44.800  38.740  1.00  0.00            
+ATOM   1133  H3   RU    36      48.130  44.090  38.710  1.00  0.00            
+ATOM   1134  C2   RU    36      50.150  44.320  38.730  1.00  0.00            
+ATOM   1135  O2   RU    36      50.350  43.150  38.410  1.00  0.00            
+ATOM   1136  C3'  RU    36      54.480  45.330  37.770  1.00  0.00            
+ATOM   1137  H3'  RU    36      54.860  46.040  37.040  1.00  0.00            
+ATOM   1138  C2'  RU    36      53.010  45.190  37.390  1.00  0.00            
+ATOM   1139 1H2'  RU    36      52.650  46.130  36.960  1.00  0.00            
+ATOM   1140  O2'  RU    36      52.670  44.140  36.520  1.00  0.00            
+ATOM   1141 2HO'  RU    36      53.280  44.170  35.780  1.00  0.00            
+ATOM   1142  O3'  RU    36      55.030  44.050  37.980  1.00  0.00            
+ATOM   1143  P    RU    37      56.090  43.430  36.940  1.00  0.00            
+ATOM   1144  O1P  RU    37      56.360  42.030  37.360  1.00  0.00            
+ATOM   1145  O2P  RU    37      57.220  44.380  36.960  1.00  0.00            
+ATOM   1146  O5'  RU    37      55.590  43.260  35.420  1.00  0.00            
+ATOM   1147  C5'  RU    37      54.680  42.320  34.900  1.00  0.00            
+ATOM   1148 1H5'  RU    37      53.780  42.300  35.510  1.00  0.00            
+ATOM   1149 2H5'  RU    37      55.130  41.330  34.870  1.00  0.00            
+ATOM   1150  C4'  RU    37      54.130  42.630  33.510  1.00  0.00            
+ATOM   1151  H4'  RU    37      53.480  41.890  33.050  1.00  0.00            
+ATOM   1152  O4'  RU    37      53.350  43.800  33.630  1.00  0.00            
+ATOM   1153  C1'  RU    37      53.830  44.770  32.730  1.00  0.00            
+ATOM   1154  H1'  RU    37      53.460  44.640  31.710  1.00  0.00            
+ATOM   1155  N1   RU    37      53.470  46.160  33.080  1.00  0.00            
+ATOM   1156  C6   RU    37      54.170  46.810  34.050  1.00  0.00            
+ATOM   1157  H6   RU    37      55.020  46.290  34.480  1.00  0.00            
+ATOM   1158  C5   RU    37      53.910  48.080  34.430  1.00  0.00            
+ATOM   1159  H5   RU    37      54.490  48.540  35.210  1.00  0.00            
+ATOM   1160  C4   RU    37      52.820  48.790  33.800  1.00  0.00            
+ATOM   1161  O4   RU    37      52.490  49.940  34.090  1.00  0.00            
+ATOM   1162  N3   RU    37      52.140  48.030  32.860  1.00  0.00            
+ATOM   1163  H3   RU    37      51.420  48.530  32.360  1.00  0.00            
+ATOM   1164  C2   RU    37      52.420  46.750  32.400  1.00  0.00            
+ATOM   1165  O2   RU    37      51.710  46.180  31.570  1.00  0.00            
+ATOM   1166  C3'  RU    37      55.260  42.920  32.530  1.00  0.00            
+ATOM   1167  H3'  RU    37      56.220  42.490  32.820  1.00  0.00            
+ATOM   1168  C2'  RU    37      55.310  44.450  32.550  1.00  0.00            
+ATOM   1169 1H2'  RU    37      55.870  44.850  33.390  1.00  0.00            
+ATOM   1170  O2'  RU    37      55.850  44.930  31.340  1.00  0.00            
+ATOM   1171 2HO'  RU    37      55.940  44.230  30.690  1.00  0.00            
+ATOM   1172  O3'  RU    37      54.860  42.540  31.230  1.00  0.00            
+ATOM   1173  P    RC    38      55.840  41.750  30.230  1.00  0.00            
+ATOM   1174  O1P  RC    38      56.090  40.440  30.880  1.00  0.00            
+ATOM   1175  O2P  RC    38      56.990  42.600  29.870  1.00  0.00            
+ATOM   1176  O5'  RC    38      54.950  41.390  28.930  1.00  0.00            
+ATOM   1177  C5'  RC    38      54.080  40.280  28.910  1.00  0.00            
+ATOM   1178 1H5'  RC    38      53.640  40.170  29.900  1.00  0.00            
+ATOM   1179 2H5'  RC    38      54.640  39.390  28.630  1.00  0.00            
+ATOM   1180  C4'  RC    38      52.980  40.490  27.880  1.00  0.00            
+ATOM   1181  H4'  RC    38      52.540  39.510  27.700  1.00  0.00            
+ATOM   1182  O4'  RC    38      51.990  41.350  28.390  1.00  0.00            
+ATOM   1183  C1'  RC    38      51.610  42.250  27.370  1.00  0.00            
+ATOM   1184  H1'  RC    38      50.530  42.380  27.430  1.00  0.00            
+ATOM   1185  N1   RC    38      52.130  43.610  27.630  1.00  0.00            
+ATOM   1186  C6   RC    38      52.800  43.910  28.770  1.00  0.00            
+ATOM   1187  H6   RC    38      53.130  43.100  29.410  1.00  0.00            
+ATOM   1188  C5   RC    38      53.210  45.160  29.040  1.00  0.00            
+ATOM   1189  H5   RC    38      53.640  45.420  30.000  1.00  0.00            
+ATOM   1190  C4   RC    38      52.930  46.190  28.080  1.00  0.00            
+ATOM   1191  N4   RC    38      53.180  47.480  28.340  1.00  0.00            
+ATOM   1192  H41  RC    38      53.850  47.870  28.980  1.00  0.00            
+ATOM   1193  H42  RC    38      52.630  48.060  27.720  1.00  0.00            
+ATOM   1194  N3   RC    38      52.180  45.930  27.000  1.00  0.00            
+ATOM   1195  C2   RC    38      51.730  44.660  26.820  1.00  0.00            
+ATOM   1196  O2   RC    38      50.890  44.510  25.940  1.00  0.00            
+ATOM   1197  C3'  RC    38      53.280  40.870  26.430  1.00  0.00            
+ATOM   1198  H3'  RC    38      54.110  41.560  26.580  1.00  0.00            
+ATOM   1199  C2'  RC    38      52.000  41.610  26.040  1.00  0.00            
+ATOM   1200 1H2'  RC    38      52.100  42.320  25.220  1.00  0.00            
+ATOM   1201  O2'  RC    38      50.960  40.690  25.800  1.00  0.00            
+ATOM   1202 2HO'  RC    38      51.020  40.320  24.920  1.00  0.00            
+ATOM   1203  O3'  RC    38      53.640  39.800  25.580  1.00  0.00            
+ATOM   1204  P    RU    39      54.520  40.030  24.260  1.00  0.00            
+ATOM   1205  O1P  RU    39      53.980  39.200  23.160  1.00  0.00            
+ATOM   1206  O2P  RU    39      55.950  39.860  24.610  1.00  0.00            
+ATOM   1207  O5'  RU    39      54.250  41.580  23.900  1.00  0.00            
+ATOM   1208  C5'  RU    39      53.300  42.000  22.950  1.00  0.00            
+ATOM   1209 1H5'  RU    39      52.320  41.610  23.220  1.00  0.00            
+ATOM   1210 2H5'  RU    39      53.510  41.540  21.990  1.00  0.00            
+ATOM   1211  C4'  RU    39      53.360  43.510  22.720  1.00  0.00            
+ATOM   1212  H4'  RU    39      52.650  43.840  21.960  1.00  0.00            
+ATOM   1213  O4'  RU    39      53.170  44.250  23.900  1.00  0.00            
+ATOM   1214  C1'  RU    39      54.000  45.400  23.870  1.00  0.00            
+ATOM   1215  H1'  RU    39      53.380  46.290  23.940  1.00  0.00            
+ATOM   1216  N1   RU    39      54.890  45.520  25.040  1.00  0.00            
+ATOM   1217  C6   RU    39      55.230  44.420  25.770  1.00  0.00            
+ATOM   1218  H6   RU    39      54.840  43.480  25.390  1.00  0.00            
+ATOM   1219  C5   RU    39      55.920  44.530  26.920  1.00  0.00            
+ATOM   1220  H5   RU    39      56.140  43.680  27.550  1.00  0.00            
+ATOM   1221  C4   RU    39      56.300  45.810  27.480  1.00  0.00            
+ATOM   1222  O4   RU    39      56.970  46.020  28.490  1.00  0.00            
+ATOM   1223  N3   RU    39      55.980  46.850  26.620  1.00  0.00            
+ATOM   1224  H3   RU    39      56.150  47.760  27.010  1.00  0.00            
+ATOM   1225  C2   RU    39      55.160  46.790  25.500  1.00  0.00            
+ATOM   1226  O2   RU    39      54.800  47.830  24.940  1.00  0.00            
+ATOM   1227  C3'  RU    39      54.730  43.870  22.160  1.00  0.00            
+ATOM   1228  H3'  RU    39      55.530  43.490  22.790  1.00  0.00            
+ATOM   1229  C2'  RU    39      54.760  45.350  22.550  1.00  0.00            
+ATOM   1230 1H2'  RU    39      55.760  45.720  22.790  1.00  0.00            
+ATOM   1231  O2'  RU    39      54.140  46.180  21.590  1.00  0.00            
+ATOM   1232 2HO'  RU    39      54.410  47.100  21.590  1.00  0.00            
+ATOM   1233  O3'  RU    39      54.940  43.490  20.820  1.00  0.00            
+ATOM   1234  P    RA    40      56.430  43.550  20.200  1.00  0.00            
+ATOM   1235  O1P  RA    40      56.480  43.180  18.770  1.00  0.00            
+ATOM   1236  O2P  RA    40      57.340  42.900  21.170  1.00  0.00            
+ATOM   1237  O5'  RA    40      56.770  45.120  20.290  1.00  0.00            
+ATOM   1238  C5'  RA    40      56.260  45.960  19.280  1.00  0.00            
+ATOM   1239 1H5'  RA    40      55.170  45.960  19.240  1.00  0.00            
+ATOM   1240 2H5'  RA    40      56.700  45.780  18.300  1.00  0.00            
+ATOM   1241  C4'  RA    40      56.630  47.400  19.610  1.00  0.00            
+ATOM   1242  H4'  RA    40      56.060  48.030  18.930  1.00  0.00            
+ATOM   1243  O4'  RA    40      56.370  47.680  20.960  1.00  0.00            
+ATOM   1244  C1'  RA    40      57.450  48.450  21.450  1.00  0.00            
+ATOM   1245  H1'  RA    40      57.000  49.410  21.700  1.00  0.00            
+ATOM   1246  N9   RA    40      57.980  47.870  22.700  1.00  0.00            
+ATOM   1247  C8   RA    40      58.080  46.550  23.070  1.00  0.00            
+ATOM   1248  H8   RA    40      57.840  45.710  22.440  1.00  0.00            
+ATOM   1249  N7   RA    40      58.420  46.430  24.330  1.00  0.00            
+ATOM   1250  C5   RA    40      58.660  47.710  24.820  1.00  0.00            
+ATOM   1251  C6   RA    40      59.120  48.240  26.040  1.00  0.00            
+ATOM   1252  N6   RA    40      59.360  47.590  27.180  1.00  0.00            
+ATOM   1253  H61  RA    40      59.180  46.590  27.210  1.00  0.00            
+ATOM   1254  H62  RA    40      59.800  48.040  27.970  1.00  0.00            
+ATOM   1255  N1   RA    40      59.040  49.570  26.190  1.00  0.00            
+ATOM   1256  C2   RA    40      58.630  50.310  25.180  1.00  0.00            
+ATOM   1257  H2   RA    40      58.530  51.370  25.360  1.00  0.00            
+ATOM   1258  N3   RA    40      58.330  49.930  23.950  1.00  0.00            
+ATOM   1259  C4   RA    40      58.330  48.580  23.820  1.00  0.00            
+ATOM   1260  C3'  RA    40      58.090  47.770  19.360  1.00  0.00            
+ATOM   1261  H3'  RA    40      58.690  46.880  19.560  1.00  0.00            
+ATOM   1262  C2'  RA    40      58.530  48.770  20.420  1.00  0.00            
+ATOM   1263 1H2'  RA    40      59.550  48.600  20.770  1.00  0.00            
+ATOM   1264  O2'  RA    40      58.340  50.130  20.100  1.00  0.00            
+ATOM   1265 2HO'  RA    40      59.170  50.620  20.040  1.00  0.00            
+ATOM   1266  O3'  RA    40      58.220  48.280  18.050  1.00  0.00            
+ATOM   1267  P    RC    41      59.690  48.450  17.410  1.00  0.00            
+ATOM   1268  O1P  RC    41      59.510  49.060  16.070  1.00  0.00            
+ATOM   1269  O2P  RC    41      60.300  47.110  17.350  1.00  0.00            
+ATOM   1270  O5'  RC    41      60.720  49.400  18.210  1.00  0.00            
+ATOM   1271  C5'  RC    41      60.490  50.790  18.140  1.00  0.00            
+ATOM   1272 1H5'  RC    41      59.430  51.060  18.130  1.00  0.00            
+ATOM   1273 2H5'  RC    41      60.880  51.140  17.180  1.00  0.00            
+ATOM   1274  C4'  RC    41      61.180  51.520  19.280  1.00  0.00            
+ATOM   1275  H4'  RC    41      60.890  52.570  19.200  1.00  0.00            
+ATOM   1276  O4'  RC    41      60.770  51.020  20.530  1.00  0.00            
+ATOM   1277  C1'  RC    41      61.870  50.940  21.410  1.00  0.00            
+ATOM   1278  H1'  RC    41      61.740  51.760  22.120  1.00  0.00            
+ATOM   1279  N1   RC    41      62.020  49.640  22.100  1.00  0.00            
+ATOM   1280  C6   RC    41      62.000  48.510  21.330  1.00  0.00            
+ATOM   1281  H6   RC    41      62.230  48.680  20.290  1.00  0.00            
+ATOM   1282  C5   RC    41      61.920  47.250  21.810  1.00  0.00            
+ATOM   1283  H5   RC    41      61.950  46.340  21.230  1.00  0.00            
+ATOM   1284  C4   RC    41      61.820  47.130  23.230  1.00  0.00            
+ATOM   1285  N4   RC    41      61.790  45.940  23.840  1.00  0.00            
+ATOM   1286  H41  RC    41      61.730  45.090  23.300  1.00  0.00            
+ATOM   1287  H42  RC    41      61.830  45.860  24.850  1.00  0.00            
+ATOM   1288  N3   RC    41      61.850  48.200  24.040  1.00  0.00            
+ATOM   1289  C2   RC    41      61.870  49.430  23.460  1.00  0.00            
+ATOM   1290  O2   RC    41      61.750  50.400  24.200  1.00  0.00            
+ATOM   1291  C3'  RC    41      62.670  51.180  19.160  1.00  0.00            
+ATOM   1292  H3'  RC    41      62.860  50.120  18.990  1.00  0.00            
+ATOM   1293  C2'  RC    41      63.100  51.350  20.620  1.00  0.00            
+ATOM   1294 1H2'  RC    41      63.940  50.700  20.880  1.00  0.00            
+ATOM   1295  O2'  RC    41      63.330  52.690  20.980  1.00  0.00            
+ATOM   1296 2HO'  RC    41      64.080  53.060  20.500  1.00  0.00            
+ATOM   1297  O3'  RC    41      63.360  52.070  18.320  1.00  0.00            
+ATOM   1298  P    RC    42      64.340  51.600  17.130  1.00  0.00            
+ATOM   1299  O1P  RC    42      64.270  50.120  17.060  1.00  0.00            
+ATOM   1300  O2P  RC    42      65.670  52.230  17.170  1.00  0.00            
+ATOM   1301  O5'  RC    42      63.720  52.280  15.810  1.00  0.00            
+ATOM   1302  C5'  RC    42      62.710  51.610  15.080  1.00  0.00            
+ATOM   1303 1H5'  RC    42      62.050  50.980  15.680  1.00  0.00            
+ATOM   1304 2H5'  RC    42      63.190  51.000  14.320  1.00  0.00            
+ATOM   1305  C4'  RC    42      61.770  52.590  14.400  1.00  0.00            
+ATOM   1306  H4'  RC    42      61.060  52.120  13.710  1.00  0.00            
+ATOM   1307  O4'  RC    42      60.870  53.150  15.330  1.00  0.00            
+ATOM   1308  C1'  RC    42      60.660  54.500  14.970  1.00  0.00            
+ATOM   1309  H1'  RC    42      59.610  54.730  14.810  1.00  0.00            
+ATOM   1310  N1   RC    42      61.200  55.440  15.960  1.00  0.00            
+ATOM   1311  C6   RC    42      62.020  55.060  16.980  1.00  0.00            
+ATOM   1312  H6   RC    42      62.170  54.000  17.160  1.00  0.00            
+ATOM   1313  C5   RC    42      62.420  55.960  17.900  1.00  0.00            
+ATOM   1314  H5   RC    42      62.900  55.590  18.800  1.00  0.00            
+ATOM   1315  C4   RC    42      62.140  57.340  17.650  1.00  0.00            
+ATOM   1316  N4   RC    42      62.550  58.250  18.550  1.00  0.00            
+ATOM   1317  H41  RC    42      63.130  57.950  19.320  1.00  0.00            
+ATOM   1318  H42  RC    42      62.240  59.210  18.470  1.00  0.00            
+ATOM   1319  N3   RC    42      61.340  57.720  16.650  1.00  0.00            
+ATOM   1320  C2   RC    42      60.850  56.770  15.800  1.00  0.00            
+ATOM   1321  O2   RC    42      60.060  57.170  14.950  1.00  0.00            
+ATOM   1322  C3'  RC    42      62.480  53.720  13.670  1.00  0.00            
+ATOM   1323  H3'  RC    42      63.260  54.050  14.350  1.00  0.00            
+ATOM   1324  C2'  RC    42      61.310  54.690  13.600  1.00  0.00            
+ATOM   1325 1H2'  RC    42      61.710  55.700  13.550  1.00  0.00            
+ATOM   1326  O2'  RC    42      60.350  54.370  12.610  1.00  0.00            
+ATOM   1327 2HO'  RC    42      60.660  54.600  11.730  1.00  0.00            
+ATOM   1328  O3'  RC    42      62.950  53.550  12.350  1.00  0.00            
+ATOM   1329  P    RA    43      64.150  54.480  11.800  1.00  0.00            
+ATOM   1330  O1P  RA    43      64.850  53.660  10.800  1.00  0.00            
+ATOM   1331  O2P  RA    43      64.940  54.980  12.950  1.00  0.00            
+ATOM   1332  O5'  RA    43      63.470  55.740  11.060  1.00  0.00            
+ATOM   1333  C5'  RA    43      62.540  55.580  10.010  1.00  0.00            
+ATOM   1334 1H5'  RA    43      61.870  54.740  10.180  1.00  0.00            
+ATOM   1335 2H5'  RA    43      63.090  55.360   9.100  1.00  0.00            
+ATOM   1336  C4'  RA    43      61.710  56.860   9.900  1.00  0.00            
+ATOM   1337  H4'  RA    43      60.900  56.660   9.200  1.00  0.00            
+ATOM   1338  O4'  RA    43      61.110  57.150  11.150  1.00  0.00            
+ATOM   1339  C1'  RA    43      61.100  58.550  11.280  1.00  0.00            
+ATOM   1340  H1'  RA    43      60.130  58.910  11.620  1.00  0.00            
+ATOM   1341  N9   RA    43      61.990  59.100  12.310  1.00  0.00            
+ATOM   1342  C8   RA    43      62.940  58.470  13.070  1.00  0.00            
+ATOM   1343  H8   RA    43      63.240  57.450  12.890  1.00  0.00            
+ATOM   1344  N7   RA    43      63.480  59.200  14.010  1.00  0.00            
+ATOM   1345  C5   RA    43      62.760  60.390  13.980  1.00  0.00            
+ATOM   1346  C6   RA    43      62.730  61.530  14.800  1.00  0.00            
+ATOM   1347  N6   RA    43      63.680  61.650  15.740  1.00  0.00            
+ATOM   1348  H61  RA    43      64.370  60.930  15.850  1.00  0.00            
+ATOM   1349  H62  RA    43      63.790  62.560  16.170  1.00  0.00            
+ATOM   1350  N1   RA    43      61.800  62.480  14.660  1.00  0.00            
+ATOM   1351  C2   RA    43      61.030  62.320  13.590  1.00  0.00            
+ATOM   1352  H2   RA    43      60.390  63.170  13.420  1.00  0.00            
+ATOM   1353  N3   RA    43      60.960  61.300  12.750  1.00  0.00            
+ATOM   1354  C4   RA    43      61.850  60.300  12.960  1.00  0.00            
+ATOM   1355  C3'  RA    43      62.450  58.110   9.430  1.00  0.00            
+ATOM   1356  H3'  RA    43      63.410  58.140   9.940  1.00  0.00            
+ATOM   1357  C2'  RA    43      61.520  59.200   9.960  1.00  0.00            
+ATOM   1358 1H2'  RA    43      62.100  60.100  10.180  1.00  0.00            
+ATOM   1359  O2'  RA    43      60.360  59.510   9.220  1.00  0.00            
+ATOM   1360 2HO'  RA    43      60.020  60.280   9.690  1.00  0.00            
+ATOM   1361  O3'  RA    43      62.720  58.060   8.050  1.00  0.00            
+ATOM   1362  P    RA    44      63.840  59.010   7.380  1.00  0.00            
+ATOM   1363  O1P  RA    44      63.650  58.990   5.910  1.00  0.00            
+ATOM   1364  O2P  RA    44      65.130  58.520   7.890  1.00  0.00            
+ATOM   1365  O5'  RA    44      63.590  60.510   7.920  1.00  0.00            
+ATOM   1366  C5'  RA    44      62.650  61.310   7.240  1.00  0.00            
+ATOM   1367 1H5'  RA    44      61.690  60.850   7.000  1.00  0.00            
+ATOM   1368 2H5'  RA    44      62.990  61.670   6.270  1.00  0.00            
+ATOM   1369  C4'  RA    44      62.260  62.620   7.910  1.00  0.00            
+ATOM   1370  H4'  RA    44      61.470  63.110   7.340  1.00  0.00            
+ATOM   1371  O4'  RA    44      61.760  62.600   9.230  1.00  0.00            
+ATOM   1372  C1'  RA    44      62.230  63.710   9.950  1.00  0.00            
+ATOM   1373  H1'  RA    44      61.440  64.220  10.510  1.00  0.00            
+ATOM   1374  N9   RA    44      63.240  63.260  10.920  1.00  0.00            
+ATOM   1375  C8   RA    44      63.950  62.090  11.070  1.00  0.00            
+ATOM   1376  H8   RA    44      64.010  61.350  10.290  1.00  0.00            
+ATOM   1377  N7   RA    44      64.760  62.060  12.100  1.00  0.00            
+ATOM   1378  C5   RA    44      64.480  63.290  12.690  1.00  0.00            
+ATOM   1379  C6   RA    44      64.930  64.010  13.810  1.00  0.00            
+ATOM   1380  N6   RA    44      65.760  63.450  14.700  1.00  0.00            
+ATOM   1381  H61  RA    44      66.240  62.570  14.550  1.00  0.00            
+ATOM   1382  H62  RA    44      66.120  64.090  15.390  1.00  0.00            
+ATOM   1383  N1   RA    44      64.550  65.260  14.110  1.00  0.00            
+ATOM   1384  C2   RA    44      63.620  65.800  13.340  1.00  0.00            
+ATOM   1385  H2   RA    44      63.270  66.770  13.680  1.00  0.00            
+ATOM   1386  N3   RA    44      63.010  65.240  12.320  1.00  0.00            
+ATOM   1387  C4   RA    44      63.550  64.040  12.010  1.00  0.00            
+ATOM   1388  C3'  RA    44      63.400  63.640   7.970  1.00  0.00            
+ATOM   1389  H3'  RA    44      64.320  63.300   8.450  1.00  0.00            
+ATOM   1390  C2'  RA    44      62.870  64.670   8.960  1.00  0.00            
+ATOM   1391 1H2'  RA    44      63.710  65.210   9.400  1.00  0.00            
+ATOM   1392  O2'  RA    44      61.890  65.580   8.510  1.00  0.00            
+ATOM   1393 2HO'  RA    44      62.320  66.440   8.540  1.00  0.00            
+ATOM   1394  O3'  RA    44      63.580  64.160   6.670  1.00  0.00            
+ATOM   1395  P    RG    45      65.030  64.700   6.220  1.00  0.00            
+ATOM   1396  O1P  RG    45      65.080  65.130   4.810  1.00  0.00            
+ATOM   1397  O2P  RG    45      66.040  63.730   6.720  1.00  0.00            
+ATOM   1398  O5'  RG    45      65.120  66.030   7.120  1.00  0.00            
+ATOM   1399  C5'  RG    45      64.340  67.160   6.780  1.00  0.00            
+ATOM   1400 1H5'  RG    45      63.420  66.800   6.320  1.00  0.00            
+ATOM   1401 2H5'  RG    45      64.840  67.760   6.020  1.00  0.00            
+ATOM   1402  C4'  RG    45      64.180  68.190   7.880  1.00  0.00            
+ATOM   1403  H4'  RG    45      63.350  68.850   7.620  1.00  0.00            
+ATOM   1404  O4'  RG    45      63.910  67.630   9.150  1.00  0.00            
+ATOM   1405  C1'  RG    45      64.720  68.180  10.170  1.00  0.00            
+ATOM   1406  H1'  RG    45      64.040  68.350  11.010  1.00  0.00            
+ATOM   1407  N9   RG    45      65.780  67.250  10.600  1.00  0.00            
+ATOM   1408  C8   RG    45      66.110  65.990  10.180  1.00  0.00            
+ATOM   1409  H8   RG    45      65.780  65.630   9.210  1.00  0.00            
+ATOM   1410  N7   RG    45      66.870  65.330  11.000  1.00  0.00            
+ATOM   1411  C5   RG    45      67.130  66.260  12.010  1.00  0.00            
+ATOM   1412  C6   RG    45      67.960  66.090  13.150  1.00  0.00            
+ATOM   1413  O6   RG    45      68.680  65.170  13.520  1.00  0.00            
+ATOM   1414  N1   RG    45      68.040  67.260  13.890  1.00  0.00            
+ATOM   1415  H1   RG    45      68.850  67.230  14.500  1.00  0.00            
+ATOM   1416  C2   RG    45      67.440  68.460  13.540  1.00  0.00            
+ATOM   1417  N2   RG    45      67.690  69.490  14.350  1.00  0.00            
+ATOM   1418  H21  RG    45      68.420  69.380  15.040  1.00  0.00            
+ATOM   1419  H22  RG    45      67.380  70.390  14.010  1.00  0.00            
+ATOM   1420  N3   RG    45      66.710  68.610  12.430  1.00  0.00            
+ATOM   1421  C4   RG    45      66.510  67.450  11.750  1.00  0.00            
+ATOM   1422  C3'  RG    45      65.440  69.020   8.100  1.00  0.00            
+ATOM   1423  H3'  RG    45      66.310  68.380   7.980  1.00  0.00            
+ATOM   1424  C2'  RG    45      65.240  69.470   9.540  1.00  0.00            
+ATOM   1425 1H2'  RG    45      66.220  69.620   9.980  1.00  0.00            
+ATOM   1426  O2'  RG    45      64.370  70.570   9.700  1.00  0.00            
+ATOM   1427 2HO'  RG    45      64.620  71.130   8.960  1.00  0.00            
+ATOM   1428  O3'  RG    45      65.470  70.190   7.300  1.00  0.00            
+ATOM   1429  P    RA    46      66.810  70.570   6.500  1.00  0.00            
+ATOM   1430  O1P  RA    46      66.490  71.770   5.690  1.00  0.00            
+ATOM   1431  O2P  RA    46      67.340  69.400   5.770  1.00  0.00            
+ATOM   1432  O5'  RA    46      67.800  70.980   7.710  1.00  0.00            
+ATOM   1433  C5'  RA    46      67.640  72.190   8.410  1.00  0.00            
+ATOM   1434 1H5'  RA    46      66.610  72.260   8.770  1.00  0.00            
+ATOM   1435 2H5'  RA    46      67.860  73.050   7.780  1.00  0.00            
+ATOM   1436  C4'  RA    46      68.540  72.340   9.640  1.00  0.00            
+ATOM   1437  H4'  RA    46      68.420  73.340  10.070  1.00  0.00            
+ATOM   1438  O4'  RA    46      68.220  71.350  10.590  1.00  0.00            
+ATOM   1439  C1'  RA    46      69.390  70.880  11.220  1.00  0.00            
+ATOM   1440  H1'  RA    46      69.320  71.070  12.290  1.00  0.00            
+ATOM   1441  N9   RA    46      69.680  69.470  10.930  1.00  0.00            
+ATOM   1442  C8   RA    46      69.180  68.620   9.980  1.00  0.00            
+ATOM   1443  H8   RA    46      68.540  68.860   9.150  1.00  0.00            
+ATOM   1444  N7   RA    46      69.670  67.410   9.980  1.00  0.00            
+ATOM   1445  C5   RA    46      70.430  67.410  11.150  1.00  0.00            
+ATOM   1446  C6   RA    46      71.180  66.470  11.870  1.00  0.00            
+ATOM   1447  N6   RA    46      71.330  65.180  11.560  1.00  0.00            
+ATOM   1448  H61  RA    46      70.910  64.950  10.670  1.00  0.00            
+ATOM   1449  H62  RA    46      71.840  64.530  12.140  1.00  0.00            
+ATOM   1450  N1   RA    46      71.740  66.740  13.060  1.00  0.00            
+ATOM   1451  C2   RA    46      71.590  67.970  13.530  1.00  0.00            
+ATOM   1452  H2   RA    46      72.110  68.190  14.450  1.00  0.00            
+ATOM   1453  N3   RA    46      70.940  68.970  12.950  1.00  0.00            
+ATOM   1454  C4   RA    46      70.400  68.640  11.760  1.00  0.00            
+ATOM   1455  C3'  RA    46      70.030  72.200   9.370  1.00  0.00            
+ATOM   1456  H3'  RA    46      70.090  71.310   8.740  1.00  0.00            
+ATOM   1457  C2'  RA    46      70.530  71.780  10.750  1.00  0.00            
+ATOM   1458 1H2'  RA    46      71.440  71.180  10.710  1.00  0.00            
+ATOM   1459  O2'  RA    46      70.630  72.930  11.550  1.00  0.00            
+ATOM   1460 2HO'  RA    46      71.430  73.430  11.370  1.00  0.00            
+ATOM   1461  O3'  RA    46      70.630  73.350   8.800  1.00  0.00            
+ATOM   1462  P    RG    47      72.210  73.480   8.490  1.00  0.00            
+ATOM   1463  O1P  RG    47      72.380  74.780   7.790  1.00  0.00            
+ATOM   1464  O2P  RG    47      72.640  72.230   7.820  1.00  0.00            
+ATOM   1465  O5'  RG    47      72.910  73.430   9.930  1.00  0.00            
+ATOM   1466  C5'  RG    47      74.320  73.440  10.050  1.00  0.00            
+ATOM   1467 1H5'  RG    47      74.780  74.320   9.600  1.00  0.00            
+ATOM   1468 2H5'  RG    47      74.700  72.550   9.560  1.00  0.00            
+ATOM   1469  C4'  RG    47      74.500  73.270  11.550  1.00  0.00            
+ATOM   1470  H4'  RG    47      74.360  74.250  12.000  1.00  0.00            
+ATOM   1471  O4'  RG    47      73.610  72.330  12.120  1.00  0.00            
+ATOM   1472  C1'  RG    47      74.300  71.280  12.760  1.00  0.00            
+ATOM   1473  H1'  RG    47      73.890  71.100  13.750  1.00  0.00            
+ATOM   1474  N9   RG    47      74.330  70.030  11.960  1.00  0.00            
+ATOM   1475  C8   RG    47      73.880  69.790  10.690  1.00  0.00            
+ATOM   1476  H8   RG    47      73.570  70.530   9.970  1.00  0.00            
+ATOM   1477  N7   RG    47      73.980  68.520  10.410  1.00  0.00            
+ATOM   1478  C5   RG    47      74.680  67.940  11.460  1.00  0.00            
+ATOM   1479  C6   RG    47      75.110  66.600  11.680  1.00  0.00            
+ATOM   1480  O6   RG    47      74.950  65.590  11.000  1.00  0.00            
+ATOM   1481  N1   RG    47      75.650  66.440  12.950  1.00  0.00            
+ATOM   1482  H1   RG    47      76.020  65.540  13.230  1.00  0.00            
+ATOM   1483  C2   RG    47      75.950  67.460  13.830  1.00  0.00            
+ATOM   1484  N2   RG    47      76.710  67.210  14.900  1.00  0.00            
+ATOM   1485  H21  RG    47      77.220  66.350  15.060  1.00  0.00            
+ATOM   1486  H22  RG    47      76.980  68.010  15.450  1.00  0.00            
+ATOM   1487  N3   RG    47      75.600  68.730  13.580  1.00  0.00            
+ATOM   1488  C4   RG    47      74.980  68.900  12.390  1.00  0.00            
+ATOM   1489  C3'  RG    47      75.900  72.830  11.950  1.00  0.00            
+ATOM   1490  H3'  RG    47      76.490  72.330  11.180  1.00  0.00            
+ATOM   1491  C2'  RG    47      75.660  71.860  13.110  1.00  0.00            
+ATOM   1492 1H2'  RG    47      76.490  71.160  13.170  1.00  0.00            
+ATOM   1493  O2'  RG    47      75.570  72.560  14.330  1.00  0.00            
+ATOM   1494 2HO'  RG    47      75.900  73.430  14.090  1.00  0.00            
+ATOM   1495  O3'  RG    47      76.680  73.890  12.450  1.00  0.00            
+ATOM   1496  P    RC    48      78.240  74.020  12.040  1.00  0.00            
+ATOM   1497  O1P  RC    48      78.860  75.190  12.690  1.00  0.00            
+ATOM   1498  O2P  RC    48      78.260  74.020  10.560  1.00  0.00            
+ATOM   1499  O5'  RC    48      78.900  72.680  12.630  1.00  0.00            
+ATOM   1500  C5'  RC    48      79.350  72.580  13.970  1.00  0.00            
+ATOM   1501 1H5'  RC    48      78.590  72.760  14.730  1.00  0.00            
+ATOM   1502 2H5'  RC    48      80.130  73.310  14.170  1.00  0.00            
+ATOM   1503  C4'  RC    48      79.790  71.130  14.140  1.00  0.00            
+ATOM   1504  H4'  RC    48      80.130  70.970  15.160  1.00  0.00            
+ATOM   1505  O4'  RC    48      78.820  70.160  13.820  1.00  0.00            
+ATOM   1506  C1'  RC    48      79.330  69.040  13.130  1.00  0.00            
+ATOM   1507  H1'  RC    48      79.110  68.140  13.710  1.00  0.00            
+ATOM   1508  N1   RC    48      78.810  68.850  11.770  1.00  0.00            
+ATOM   1509  C6   RC    48      78.150  69.810  11.070  1.00  0.00            
+ATOM   1510  H6   RC    48      78.210  70.870  11.260  1.00  0.00            
+ATOM   1511  C5   RC    48      77.350  69.460  10.040  1.00  0.00            
+ATOM   1512  H5   RC    48      76.820  70.220   9.480  1.00  0.00            
+ATOM   1513  C4   RC    48      77.310  68.090   9.620  1.00  0.00            
+ATOM   1514  N4   RC    48      76.670  67.780   8.490  1.00  0.00            
+ATOM   1515  H41  RC    48      76.260  68.530   7.950  1.00  0.00            
+ATOM   1516  H42  RC    48      76.790  66.850   8.120  1.00  0.00            
+ATOM   1517  N3   RC    48      78.100  67.190  10.220  1.00  0.00            
+ATOM   1518  C2   RC    48      78.860  67.550  11.290  1.00  0.00            
+ATOM   1519  O2   RC    48      79.500  66.610  11.750  1.00  0.00            
+ATOM   1520  C3'  RC    48      80.970  70.740  13.260  1.00  0.00            
+ATOM   1521  H3'  RC    48      80.940  71.210  12.280  1.00  0.00            
+ATOM   1522  C2'  RC    48      80.850  69.220  13.120  1.00  0.00            
+ATOM   1523 1H2'  RC    48      81.370  68.840  12.240  1.00  0.00            
+ATOM   1524  O2'  RC    48      81.400  68.500  14.200  1.00  0.00            
+ATOM   1525 2HO'  RC    48      82.130  69.020  14.550  1.00  0.00            
+ATOM   1526  O3'  RC    48      82.170  71.180  13.850  1.00  0.00            
+ATOM   1527  P    RC    49      83.480  71.590  13.010  1.00  0.00            
+ATOM   1528  O1P  RC    49      84.460  72.150  13.960  1.00  0.00            
+ATOM   1529  O2P  RC    49      83.100  72.380  11.810  1.00  0.00            
+ATOM   1530  O5'  RC    49      84.090  70.180  12.530  1.00  0.00            
+ATOM   1531  C5'  RC    49      84.640  69.300  13.480  1.00  0.00            
+ATOM   1532 1H5'  RC    49      83.970  69.190  14.330  1.00  0.00            
+ATOM   1533 2H5'  RC    49      85.480  69.830  13.920  1.00  0.00            
+ATOM   1534  C4'  RC    49      84.960  67.980  12.790  1.00  0.00            
+ATOM   1535  H4'  RC    49      85.400  67.340  13.560  1.00  0.00            
+ATOM   1536  O4'  RC    49      83.750  67.470  12.280  1.00  0.00            
+ATOM   1537  C1'  RC    49      83.950  66.670  11.140  1.00  0.00            
+ATOM   1538  H1'  RC    49      84.060  65.610  11.390  1.00  0.00            
+ATOM   1539  N1   RC    49      82.870  66.880  10.150  1.00  0.00            
+ATOM   1540  C6   RC    49      82.470  68.130   9.800  1.00  0.00            
+ATOM   1541  H6   RC    49      83.030  68.890  10.320  1.00  0.00            
+ATOM   1542  C5   RC    49      81.570  68.380   8.820  1.00  0.00            
+ATOM   1543  H5   RC    49      81.270  69.410   8.660  1.00  0.00            
+ATOM   1544  C4   RC    49      81.110  67.200   8.160  1.00  0.00            
+ATOM   1545  N4   RC    49      80.200  67.440   7.200  1.00  0.00            
+ATOM   1546  H41  RC    49      79.750  68.340   7.140  1.00  0.00            
+ATOM   1547  H42  RC    49      79.630  66.630   7.000  1.00  0.00            
+ATOM   1548  N3   RC    49      81.550  65.950   8.370  1.00  0.00            
+ATOM   1549  C2   RC    49      82.470  65.820   9.360  1.00  0.00            
+ATOM   1550  O2   RC    49      82.920  64.690   9.560  1.00  0.00            
+ATOM   1551  C3'  RC    49      85.900  68.160  11.600  1.00  0.00            
+ATOM   1552  H3'  RC    49      85.700  69.140  11.180  1.00  0.00            
+ATOM   1553  C2'  RC    49      85.340  67.080  10.680  1.00  0.00            
+ATOM   1554 1H2'  RC    49      85.270  67.490   9.670  1.00  0.00            
+ATOM   1555  O2'  RC    49      86.240  66.000  10.770  1.00  0.00            
+ATOM   1556 2HO'  RC    49      85.880  65.170  11.080  1.00  0.00            
+ATOM   1557  O3'  RC    49      87.230  67.990  12.060  1.00  0.00            
+ATOM   1558  P    RU    50      88.360  69.130  11.970  1.00  0.00            
+ATOM   1559  O1P  RU    50      89.610  68.640  12.570  1.00  0.00            
+ATOM   1560  O2P  RU    50      87.840  70.420  12.480  1.00  0.00            
+ATOM   1561  O5'  RU    50      88.710  69.260  10.400  1.00  0.00            
+ATOM   1562  C5'  RU    50      89.170  68.160   9.650  1.00  0.00            
+ATOM   1563 1H5'  RU    50      88.630  67.250   9.910  1.00  0.00            
+ATOM   1564 2H5'  RU    50      90.190  67.980   9.990  1.00  0.00            
+ATOM   1565  C4'  RU    50      89.150  68.240   8.120  1.00  0.00            
+ATOM   1566  H4'  RU    50      89.650  67.340   7.780  1.00  0.00            
+ATOM   1567  O4'  RU    50      87.800  68.260   7.720  1.00  0.00            
+ATOM   1568  C1'  RU    50      87.520  69.450   7.030  1.00  0.00            
+ATOM   1569  H1'  RU    50      87.630  69.210   5.970  1.00  0.00            
+ATOM   1570  N1   RU    50      86.150  69.990   7.190  1.00  0.00            
+ATOM   1571  C6   RU    50      85.610  70.120   8.440  1.00  0.00            
+ATOM   1572  H6   RU    50      86.190  69.830   9.300  1.00  0.00            
+ATOM   1573  C5   RU    50      84.330  70.510   8.630  1.00  0.00            
+ATOM   1574  H5   RU    50      83.970  70.650   9.640  1.00  0.00            
+ATOM   1575  C4   RU    50      83.500  70.840   7.500  1.00  0.00            
+ATOM   1576  O4   RU    50      82.350  71.290   7.560  1.00  0.00            
+ATOM   1577  N3   RU    50      84.090  70.690   6.250  1.00  0.00            
+ATOM   1578  H3   RU    50      83.690  71.250   5.520  1.00  0.00            
+ATOM   1579  C2   RU    50      85.390  70.260   6.070  1.00  0.00            
+ATOM   1580  O2   RU    50      85.720  70.000   4.910  1.00  0.00            
+ATOM   1581  C3'  RU    50      89.840  69.530   7.680  1.00  0.00            
+ATOM   1582  H3'  RU    50      90.510  69.960   8.430  1.00  0.00            
+ATOM   1583  C2'  RU    50      88.630  70.420   7.420  1.00  0.00            
+ATOM   1584 1H2'  RU    50      88.390  70.960   8.330  1.00  0.00            
+ATOM   1585  O2'  RU    50      88.790  71.410   6.430  1.00  0.00            
+ATOM   1586 2HO'  RU    50      89.130  71.020   5.620  1.00  0.00            
+ATOM   1587  O3'  RU    50      90.470  69.390   6.430  1.00  0.00            
+ATOM   1588  P    RU    51      91.890  68.640   6.300  1.00  0.00            
+ATOM   1589  O1P  RU    51      92.770  69.110   7.390  1.00  0.00            
+ATOM   1590  O2P  RU    51      92.400  68.880   4.930  1.00  0.00            
+ATOM   1591  O5'  RU    51      91.740  67.040   6.320  1.00  0.00            
+ATOM   1592  C5'  RU    51      92.220  66.230   7.380  1.00  0.00            
+ATOM   1593 1H5'  RU    51      91.650  66.520   8.260  1.00  0.00            
+ATOM   1594 2H5'  RU    51      93.290  66.360   7.520  1.00  0.00            
+ATOM   1595  C4'  RU    51      92.040  64.740   7.110  1.00  0.00            
+ATOM   1596  H4'  RU    51      92.220  64.210   8.040  1.00  0.00            
+ATOM   1597  O4'  RU    51      90.670  64.600   6.790  1.00  0.00            
+ATOM   1598  C1'  RU    51      90.520  63.900   5.570  1.00  0.00            
+ATOM   1599  H1'  RU    51      90.280  62.910   5.960  1.00  0.00            
+ATOM   1600  N1   RU    51      89.340  64.320   4.790  1.00  0.00            
+ATOM   1601  C6   RU    51      88.930  65.620   4.780  1.00  0.00            
+ATOM   1602  H6   RU    51      89.450  66.400   5.320  1.00  0.00            
+ATOM   1603  C5   RU    51      87.920  65.950   3.950  1.00  0.00            
+ATOM   1604  H5   RU    51      87.720  67.000   3.770  1.00  0.00            
+ATOM   1605  C4   RU    51      87.180  65.060   3.090  1.00  0.00            
+ATOM   1606  O4   RU    51      86.300  65.400   2.310  1.00  0.00            
+ATOM   1607  N3   RU    51      87.500  63.720   3.320  1.00  0.00            
+ATOM   1608  H3   RU    51      86.930  62.980   2.940  1.00  0.00            
+ATOM   1609  C2   RU    51      88.600  63.380   4.090  1.00  0.00            
+ATOM   1610  O2   RU    51      88.870  62.180   4.160  1.00  0.00            
+ATOM   1611  C3'  RU    51      92.820  64.170   5.930  1.00  0.00            
+ATOM   1612  H3'  RU    51      93.440  64.990   5.560  1.00  0.00            
+ATOM   1613  C2'  RU    51      91.830  63.990   4.790  1.00  0.00            
+ATOM   1614 1H2'  RU    51      91.950  64.880   4.180  1.00  0.00            
+ATOM   1615  O2'  RU    51      92.200  62.930   3.930  1.00  0.00            
+ATOM   1616 2HO'  RU    51      93.130  62.810   3.730  1.00  0.00            
+ATOM   1617  O3'  RU    51      93.500  62.970   6.250  1.00  0.00            
+ATOM   1618  P    RA    52      94.710  62.990   7.310  1.00  0.00            
+ATOM   1619  O1P  RA    52      95.440  64.270   7.200  1.00  0.00            
+ATOM   1620  O2P  RA    52      95.430  61.720   7.070  1.00  0.00            
+ATOM   1621  O5'  RA    52      94.070  63.030   8.790  1.00  0.00            
+ATOM   1622  C5'  RA    52      93.420  61.950   9.430  1.00  0.00            
+ATOM   1623 1H5'  RA    52      94.060  61.070   9.380  1.00  0.00            
+ATOM   1624 2H5'  RA    52      92.620  61.730   8.720  1.00  0.00            
+ATOM   1625  C4'  RA    52      92.830  62.410  10.760  1.00  0.00            
+ATOM   1626  H4'  RA    52      93.700  62.760  11.330  1.00  0.00            
+ATOM   1627  O4'  RA    52      91.970  63.530  10.760  1.00  0.00            
+ATOM   1628  C1'  RA    52      90.710  63.050  11.150  1.00  0.00            
+ATOM   1629  H1'  RA    52      90.320  63.820  11.810  1.00  0.00            
+ATOM   1630  N9   RA    52      89.790  63.010   9.990  1.00  0.00            
+ATOM   1631  C8   RA    52      88.900  63.990   9.650  1.00  0.00            
+ATOM   1632  H8   RA    52      88.900  64.950  10.140  1.00  0.00            
+ATOM   1633  N7   RA    52      88.090  63.730   8.660  1.00  0.00            
+ATOM   1634  C5   RA    52      88.590  62.480   8.310  1.00  0.00            
+ATOM   1635  C6   RA    52      88.160  61.560   7.340  1.00  0.00            
+ATOM   1636  N6   RA    52      87.100  61.660   6.520  1.00  0.00            
+ATOM   1637  H61  RA    52      86.520  62.470   6.390  1.00  0.00            
+ATOM   1638  H62  RA    52      87.050  60.980   5.780  1.00  0.00            
+ATOM   1639  N1   RA    52      88.770  60.380   7.160  1.00  0.00            
+ATOM   1640  C2   RA    52      89.810  60.090   7.920  1.00  0.00            
+ATOM   1641  H2   RA    52      90.270  59.160   7.600  1.00  0.00            
+ATOM   1642  N3   RA    52      90.280  60.830   8.910  1.00  0.00            
+ATOM   1643  C4   RA    52      89.610  61.990   9.080  1.00  0.00            
+ATOM   1644  C3'  RA    52      92.260  61.190  11.480  1.00  0.00            
+ATOM   1645  H3'  RA    52      92.150  60.360  10.790  1.00  0.00            
+ATOM   1646  C2'  RA    52      90.920  61.760  11.930  1.00  0.00            
+ATOM   1647 1H2'  RA    52      90.150  61.050  11.630  1.00  0.00            
+ATOM   1648  O2'  RA    52      90.810  62.220  13.260  1.00  0.00            
+ATOM   1649 2HO'  RA    52      90.330  61.570  13.790  1.00  0.00            
+ATOM   1650  O3'  RA    52      93.080  60.810  12.570  1.00  0.00            
+ATOM   1651  P    RA    53      92.910  59.300  13.100  1.00  0.00            
+ATOM   1652  O1P  RA    53      93.960  59.150  14.130  1.00  0.00            
+ATOM   1653  O2P  RA    53      92.830  58.320  11.990  1.00  0.00            
+ATOM   1654  O5'  RA    53      91.430  59.240  13.740  1.00  0.00            
+ATOM   1655  C5'  RA    53      91.100  59.710  15.020  1.00  0.00            
+ATOM   1656 1H5'  RA    53      91.500  60.720  15.080  1.00  0.00            
+ATOM   1657 2H5'  RA    53      91.710  59.150  15.730  1.00  0.00            
+ATOM   1658  C4'  RA    53      89.620  59.690  15.380  1.00  0.00            
+ATOM   1659  H4'  RA    53      89.560  60.140  16.370  1.00  0.00            
+ATOM   1660  O4'  RA    53      89.040  60.460  14.360  1.00  0.00            
+ATOM   1661  C1'  RA    53      87.810  59.860  14.010  1.00  0.00            
+ATOM   1662  H1'  RA    53      87.080  60.010  14.810  1.00  0.00            
+ATOM   1663  N9   RA    53      87.260  60.350  12.730  1.00  0.00            
+ATOM   1664  C8   RA    53      87.200  59.650  11.550  1.00  0.00            
+ATOM   1665  H8   RA    53      87.760  58.740  11.460  1.00  0.00            
+ATOM   1666  N7   RA    53      86.550  60.270  10.600  1.00  0.00            
+ATOM   1667  C5   RA    53      86.170  61.500  11.130  1.00  0.00            
+ATOM   1668  C6   RA    53      85.490  62.650  10.690  1.00  0.00            
+ATOM   1669  N6   RA    53      85.030  62.810   9.440  1.00  0.00            
+ATOM   1670  H61  RA    53      85.250  62.140   8.710  1.00  0.00            
+ATOM   1671  H62  RA    53      84.440  63.620   9.290  1.00  0.00            
+ATOM   1672  N1   RA    53      85.230  63.630  11.550  1.00  0.00            
+ATOM   1673  C2   RA    53      85.700  63.570  12.790  1.00  0.00            
+ATOM   1674  H2   RA    53      85.540  64.440  13.410  1.00  0.00            
+ATOM   1675  N3   RA    53      86.350  62.530  13.290  1.00  0.00            
+ATOM   1676  C4   RA    53      86.640  61.540  12.420  1.00  0.00            
+ATOM   1677  C3'  RA    53      88.850  58.370  15.480  1.00  0.00            
+ATOM   1678  H3'  RA    53      89.650  57.630  15.530  1.00  0.00            
+ATOM   1679  C2'  RA    53      88.190  58.380  14.100  1.00  0.00            
+ATOM   1680 1H2'  RA    53      88.930  58.220  13.310  1.00  0.00            
+ATOM   1681  O2'  RA    53      87.140  57.470  13.890  1.00  0.00            
+ATOM   1682 2HO'  RA    53      87.290  56.780  14.540  1.00  0.00            
+ATOM   1683  O3'  RA    53      87.960  58.190  16.550  1.00  0.00            
+ATOM   1684  P    RA    54      87.460  56.760  17.100  1.00  0.00            
+ATOM   1685  O1P  RA    54      88.320  56.460  18.270  1.00  0.00            
+ATOM   1686  O2P  RA    54      87.400  55.790  15.980  1.00  0.00            
+ATOM   1687  O5'  RA    54      86.020  56.980  17.780  1.00  0.00            
+ATOM   1688  C5'  RA    54      84.860  57.450  17.120  1.00  0.00            
+ATOM   1689 1H5'  RA    54      83.970  57.030  17.590  1.00  0.00            
+ATOM   1690 2H5'  RA    54      84.810  56.990  16.130  1.00  0.00            
+ATOM   1691  C4'  RA    54      84.630  58.960  17.150  1.00  0.00            
+ATOM   1692  H4'  RA    54      85.080  59.430  18.030  1.00  0.00            
+ATOM   1693  O4'  RA    54      85.260  59.660  16.110  1.00  0.00            
+ATOM   1694  C1'  RA    54      84.390  60.650  15.600  1.00  0.00            
+ATOM   1695  H1'  RA    54      84.930  61.590  15.520  1.00  0.00            
+ATOM   1696  N9   RA    54      83.910  60.270  14.260  1.00  0.00            
+ATOM   1697  C8   RA    54      84.150  59.120  13.550  1.00  0.00            
+ATOM   1698  H8   RA    54      84.890  58.400  13.890  1.00  0.00            
+ATOM   1699  N7   RA    54      83.370  59.010  12.520  1.00  0.00            
+ATOM   1700  C5   RA    54      82.750  60.250  12.390  1.00  0.00            
+ATOM   1701  C6   RA    54      81.840  60.870  11.510  1.00  0.00            
+ATOM   1702  N6   RA    54      81.230  60.310  10.460  1.00  0.00            
+ATOM   1703  H61  RA    54      81.720  59.520  10.070  1.00  0.00            
+ATOM   1704  H62  RA    54      80.480  60.830  10.020  1.00  0.00            
+ATOM   1705  N1   RA    54      81.330  62.070  11.780  1.00  0.00            
+ATOM   1706  C2   RA    54      81.670  62.630  12.940  1.00  0.00            
+ATOM   1707  H2   RA    54      81.270  63.620  13.060  1.00  0.00            
+ATOM   1708  N3   RA    54      82.440  62.150  13.900  1.00  0.00            
+ATOM   1709  C4   RA    54      83.010  60.980  13.510  1.00  0.00            
+ATOM   1710  C3'  RA    54      83.140  59.300  17.120  1.00  0.00            
+ATOM   1711  H3'  RA    54      82.690  58.590  16.430  1.00  0.00            
+ATOM   1712  C2'  RA    54      83.200  60.720  16.550  1.00  0.00            
+ATOM   1713 1H2'  RA    54      82.230  60.990  16.150  1.00  0.00            
+ATOM   1714  O2'  RA    54      83.520  61.550  17.650  1.00  0.00            
+ATOM   1715 2HO'  RA    54      82.930  61.290  18.360  1.00  0.00            
+ATOM   1716  O3'  RA    54      82.560  59.330  18.400  1.00  0.00            
+ATOM   1717  P    RC    55      81.300  58.410  18.770  1.00  0.00            
+ATOM   1718  O1P  RC    55      80.820  58.810  20.110  1.00  0.00            
+ATOM   1719  O2P  RC    55      81.710  57.020  18.490  1.00  0.00            
+ATOM   1720  O5'  RC    55      80.120  58.780  17.740  1.00  0.00            
+ATOM   1721  C5'  RC    55      79.010  59.630  17.980  1.00  0.00            
+ATOM   1722 1H5'  RC    55      78.520  59.320  18.900  1.00  0.00            
+ATOM   1723 2H5'  RC    55      78.210  59.550  17.250  1.00  0.00            
+ATOM   1724  C4'  RC    55      79.540  61.050  17.890  1.00  0.00            
+ATOM   1725  H4'  RC    55      80.360  61.190  18.590  1.00  0.00            
+ATOM   1726  O4'  RC    55      79.900  61.420  16.570  1.00  0.00            
+ATOM   1727  C1'  RC    55      79.420  62.690  16.200  1.00  0.00            
+ATOM   1728  H1'  RC    55      80.200  63.380  15.870  1.00  0.00            
+ATOM   1729  N1   RC    55      78.470  62.580  15.080  1.00  0.00            
+ATOM   1730  C6   RC    55      78.150  61.440  14.400  1.00  0.00            
+ATOM   1731  H6   RC    55      78.530  60.530  14.830  1.00  0.00            
+ATOM   1732  C5   RC    55      77.280  61.420  13.360  1.00  0.00            
+ATOM   1733  H5   RC    55      76.910  60.470  13.000  1.00  0.00            
+ATOM   1734  C4   RC    55      76.810  62.700  12.920  1.00  0.00            
+ATOM   1735  N4   RC    55      75.960  62.900  11.910  1.00  0.00            
+ATOM   1736  H41  RC    55      75.460  62.200  11.380  1.00  0.00            
+ATOM   1737  H42  RC    55      75.630  63.850  11.780  1.00  0.00            
+ATOM   1738  N3   RC    55      77.020  63.830  13.610  1.00  0.00            
+ATOM   1739  C2   RC    55      77.830  63.750  14.700  1.00  0.00            
+ATOM   1740  O2   RC    55      78.000  64.800  15.300  1.00  0.00            
+ATOM   1741  C3'  RC    55      78.440  62.000  18.360  1.00  0.00            
+ATOM   1742  H3'  RC    55      77.490  61.540  18.080  1.00  0.00            
+ATOM   1743  C2'  RC    55      78.920  63.200  17.550  1.00  0.00            
+ATOM   1744 1H2'  RC    55      78.090  63.900  17.420  1.00  0.00            
+ATOM   1745  O2'  RC    55      80.000  63.840  18.190  1.00  0.00            
+ATOM   1746 2HO'  RC    55      79.940  63.830  19.150  1.00  0.00            
+ATOM   1747  O3'  RC    55      78.550  62.190  19.750  1.00  0.00            
+ATOM   1748  P    RU    56      77.280  61.880  20.690  1.00  0.00            
+ATOM   1749  O1P  RU    56      77.780  61.980  22.080  1.00  0.00            
+ATOM   1750  O2P  RU    56      76.520  60.690  20.250  1.00  0.00            
+ATOM   1751  O5'  RU    56      76.390  63.200  20.440  1.00  0.00            
+ATOM   1752  C5'  RU    56      76.890  64.490  20.740  1.00  0.00            
+ATOM   1753 1H5'  RU    56      77.960  64.560  20.580  1.00  0.00            
+ATOM   1754 2H5'  RU    56      76.600  64.730  21.760  1.00  0.00            
+ATOM   1755  C4'  RU    56      76.100  65.480  19.880  1.00  0.00            
+ATOM   1756  H4'  RU    56      76.500  66.490  19.920  1.00  0.00            
+ATOM   1757  O4'  RU    56      76.100  65.110  18.520  1.00  0.00            
+ATOM   1758  C1'  RU    56      75.030  65.790  17.900  1.00  0.00            
+ATOM   1759  H1'  RU    56      75.520  66.710  17.590  1.00  0.00            
+ATOM   1760  N1   RU    56      74.570  65.110  16.670  1.00  0.00            
+ATOM   1761  C6   RU    56      74.840  63.800  16.410  1.00  0.00            
+ATOM   1762  H6   RU    56      75.560  63.220  16.970  1.00  0.00            
+ATOM   1763  C5   RU    56      74.170  63.100  15.460  1.00  0.00            
+ATOM   1764  H5   RU    56      74.500  62.090  15.290  1.00  0.00            
+ATOM   1765  C4   RU    56      73.130  63.730  14.690  1.00  0.00            
+ATOM   1766  O4   RU    56      72.510  63.190  13.780  1.00  0.00            
+ATOM   1767  N3   RU    56      72.840  65.050  15.020  1.00  0.00            
+ATOM   1768  H3   RU    56      72.120  65.550  14.530  1.00  0.00            
+ATOM   1769  C2   RU    56      73.610  65.770  15.930  1.00  0.00            
+ATOM   1770  O2   RU    56      73.330  66.940  16.160  1.00  0.00            
+ATOM   1771  C3'  RU    56      74.620  65.510  20.250  1.00  0.00            
+ATOM   1772  H3'  RU    56      74.300  64.470  20.310  1.00  0.00            
+ATOM   1773  C2'  RU    56      73.990  66.080  18.980  1.00  0.00            
+ATOM   1774 1H2'  RU    56      73.050  65.570  18.780  1.00  0.00            
+ATOM   1775  O2'  RU    56      73.890  67.480  19.060  1.00  0.00            
+ATOM   1776 2HO'  RU    56      73.010  67.720  19.370  1.00  0.00            
+ATOM   1777  O3'  RU    56      74.310  66.140  21.470  1.00  0.00            
+ATOM   1778  P    RC    57      72.880  66.060  22.210  1.00  0.00            
+ATOM   1779  O1P  RC    57      73.050  66.340  23.650  1.00  0.00            
+ATOM   1780  O2P  RC    57      72.230  64.800  21.790  1.00  0.00            
+ATOM   1781  O5'  RC    57      72.000  67.230  21.540  1.00  0.00            
+ATOM   1782  C5'  RC    57      72.190  68.580  21.900  1.00  0.00            
+ATOM   1783 1H5'  RC    57      73.230  68.890  21.780  1.00  0.00            
+ATOM   1784 2H5'  RC    57      71.830  68.780  22.910  1.00  0.00            
+ATOM   1785  C4'  RC    57      71.370  69.430  20.930  1.00  0.00            
+ATOM   1786  H4'  RC    57      71.800  70.430  21.030  1.00  0.00            
+ATOM   1787  O4'  RC    57      71.760  69.100  19.620  1.00  0.00            
+ATOM   1788  C1'  RC    57      70.640  69.210  18.760  1.00  0.00            
+ATOM   1789  H1'  RC    57      70.840  69.970  18.000  1.00  0.00            
+ATOM   1790  N1   RC    57      70.370  67.920  18.100  1.00  0.00            
+ATOM   1791  C6   RC    57      70.530  66.730  18.740  1.00  0.00            
+ATOM   1792  H6   RC    57      70.740  66.740  19.800  1.00  0.00            
+ATOM   1793  C5   RC    57      70.390  65.560  18.090  1.00  0.00            
+ATOM   1794  H5   RC    57      70.550  64.620  18.610  1.00  0.00            
+ATOM   1795  C4   RC    57      70.050  65.650  16.700  1.00  0.00            
+ATOM   1796  N4   RC    57      70.000  64.530  15.970  1.00  0.00            
+ATOM   1797  H41  RC    57      70.180  63.630  16.380  1.00  0.00            
+ATOM   1798  H42  RC    57      69.740  64.670  15.000  1.00  0.00            
+ATOM   1799  N3   RC    57      69.900  66.820  16.070  1.00  0.00            
+ATOM   1800  C2   RC    57      70.070  67.990  16.750  1.00  0.00            
+ATOM   1801  O2   RC    57      69.820  69.010  16.110  1.00  0.00            
+ATOM   1802  C3'  RC    57      69.860  69.290  21.080  1.00  0.00            
+ATOM   1803  H3'  RC    57      69.560  68.240  21.130  1.00  0.00            
+ATOM   1804  C2'  RC    57      69.530  69.750  19.660  1.00  0.00            
+ATOM   1805 1H2'  RC    57      68.600  69.250  19.400  1.00  0.00            
+ATOM   1806  O2'  RC    57      69.380  71.150  19.580  1.00  0.00            
+ATOM   1807 2HO'  RC    57      69.310  71.530  20.460  1.00  0.00            
+ATOM   1808  O3'  RC    57      69.400  70.200  22.050  1.00  0.00            
+ATOM   1809  P    RU    58      67.920  70.050  22.670  1.00  0.00            
+ATOM   1810  O1P  RU    58      67.760  71.220  23.560  1.00  0.00            
+ATOM   1811  O2P  RU    58      67.820  68.690  23.240  1.00  0.00            
+ATOM   1812  O5'  RU    58      66.830  70.180  21.500  1.00  0.00            
+ATOM   1813  C5'  RU    58      66.380  71.420  21.000  1.00  0.00            
+ATOM   1814 1H5'  RU    58      67.180  71.950  20.470  1.00  0.00            
+ATOM   1815 2H5'  RU    58      65.940  71.960  21.830  1.00  0.00            
+ATOM   1816  C4'  RU    58      65.420  71.300  19.820  1.00  0.00            
+ATOM   1817  H4'  RU    58      64.980  72.260  19.560  1.00  0.00            
+ATOM   1818  O4'  RU    58      66.070  70.860  18.650  1.00  0.00            
+ATOM   1819  C1'  RU    58      65.240  70.040  17.850  1.00  0.00            
+ATOM   1820  H1'  RU    58      65.240  70.490  16.860  1.00  0.00            
+ATOM   1821  N1   RU    58      65.780  68.680  17.670  1.00  0.00            
+ATOM   1822  C6   RU    58      66.350  67.970  18.690  1.00  0.00            
+ATOM   1823  H6   RU    58      66.560  68.410  19.650  1.00  0.00            
+ATOM   1824  C5   RU    58      66.710  66.680  18.550  1.00  0.00            
+ATOM   1825  H5   RU    58      67.200  66.200  19.390  1.00  0.00            
+ATOM   1826  C4   RU    58      66.500  65.980  17.310  1.00  0.00            
+ATOM   1827  O4   RU    58      66.810  64.820  17.070  1.00  0.00            
+ATOM   1828  N3   RU    58      65.930  66.760  16.310  1.00  0.00            
+ATOM   1829  H3   RU    58      65.560  66.330  15.480  1.00  0.00            
+ATOM   1830  C2   RU    58      65.520  68.080  16.450  1.00  0.00            
+ATOM   1831  O2   RU    58      64.800  68.550  15.570  1.00  0.00            
+ATOM   1832  C3'  RU    58      64.220  70.380  20.050  1.00  0.00            
+ATOM   1833  H3'  RU    58      64.610  69.520  20.600  1.00  0.00            
+ATOM   1834  C2'  RU    58      63.920  70.010  18.610  1.00  0.00            
+ATOM   1835 1H2'  RU    58      63.390  69.060  18.610  1.00  0.00            
+ATOM   1836  O2'  RU    58      63.200  71.000  17.900  1.00  0.00            
+ATOM   1837 2HO'  RU    58      62.300  71.000  18.240  1.00  0.00            
+ATOM   1838  O3'  RU    58      63.230  71.200  20.640  1.00  0.00            
+ATOM   1839  P    RU    59      61.850  70.600  21.210  1.00  0.00            
+ATOM   1840  O1P  RU    59      61.150  71.740  21.840  1.00  0.00            
+ATOM   1841  O2P  RU    59      62.250  69.400  21.980  1.00  0.00            
+ATOM   1842  O5'  RU    59      60.990  70.200  19.900  1.00  0.00            
+ATOM   1843  C5'  RU    59      60.210  70.990  19.040  1.00  0.00            
+ATOM   1844 1H5'  RU    59      60.820  71.780  18.610  1.00  0.00            
+ATOM   1845 2H5'  RU    59      59.420  71.480  19.600  1.00  0.00            
+ATOM   1846  C4'  RU    59      59.680  70.150  17.880  1.00  0.00            
+ATOM   1847  H4'  RU    59      59.090  70.830  17.250  1.00  0.00            
+ATOM   1848  O4'  RU    59      60.710  69.420  17.260  1.00  0.00            
+ATOM   1849  C1'  RU    59      60.160  68.300  16.610  1.00  0.00            
+ATOM   1850  H1'  RU    59      60.140  68.270  15.520  1.00  0.00            
+ATOM   1851  N1   RU    59      61.000  67.140  16.960  1.00  0.00            
+ATOM   1852  C6   RU    59      61.800  67.060  18.060  1.00  0.00            
+ATOM   1853  H6   RU    59      61.640  67.850  18.780  1.00  0.00            
+ATOM   1854  C5   RU    59      62.710  66.100  18.330  1.00  0.00            
+ATOM   1855  H5   RU    59      63.340  65.970  19.200  1.00  0.00            
+ATOM   1856  C4   RU    59      62.830  65.040  17.360  1.00  0.00            
+ATOM   1857  O4   RU    59      63.480  64.000  17.460  1.00  0.00            
+ATOM   1858  N3   RU    59      62.040  65.110  16.220  1.00  0.00            
+ATOM   1859  H3   RU    59      62.030  64.390  15.510  1.00  0.00            
+ATOM   1860  C2   RU    59      61.050  66.070  16.070  1.00  0.00            
+ATOM   1861  O2   RU    59      60.220  65.950  15.170  1.00  0.00            
+ATOM   1862  C3'  RU    59      58.770  69.030  18.360  1.00  0.00            
+ATOM   1863  H3'  RU    59      59.270  68.520  19.190  1.00  0.00            
+ATOM   1864  C2'  RU    59      58.730  68.140  17.120  1.00  0.00            
+ATOM   1865 1H2'  RU    59      58.500  67.140  17.490  1.00  0.00            
+ATOM   1866  O2'  RU    59      57.810  68.530  16.130  1.00  0.00            
+ATOM   1867 2HO'  RU    59      57.010  68.750  16.610  1.00  0.00            
+ATOM   1868  O3'  RU    59      57.510  69.540  18.720  1.00  0.00            
+ATOM   1869  P    RG    60      56.570  68.670  19.710  1.00  0.00            
+ATOM   1870  O1P  RG    60      55.250  69.310  19.930  1.00  0.00            
+ATOM   1871  O2P  RG    60      57.270  68.150  20.910  1.00  0.00            
+ATOM   1872  O5'  RG    60      56.300  67.370  18.800  1.00  0.00            
+ATOM   1873  C5'  RG    60      55.340  67.160  17.790  1.00  0.00            
+ATOM   1874 1H5'  RG    60      55.510  67.830  16.950  1.00  0.00            
+ATOM   1875 2H5'  RG    60      54.370  67.420  18.200  1.00  0.00            
+ATOM   1876  C4'  RG    60      55.280  65.700  17.360  1.00  0.00            
+ATOM   1877  H4'  RG    60      54.470  65.620  16.640  1.00  0.00            
+ATOM   1878  O4'  RG    60      56.390  65.260  16.610  1.00  0.00            
+ATOM   1879  C1'  RG    60      56.560  63.890  16.880  1.00  0.00            
+ATOM   1880  H1'  RG    60      56.510  63.400  15.910  1.00  0.00            
+ATOM   1881  N9   RG    60      57.920  63.530  17.360  1.00  0.00            
+ATOM   1882  C8   RG    60      58.650  64.170  18.330  1.00  0.00            
+ATOM   1883  H8   RG    60      58.460  65.160  18.720  1.00  0.00            
+ATOM   1884  N7   RG    60      59.710  63.510  18.710  1.00  0.00            
+ATOM   1885  C5   RG    60      59.730  62.420  17.850  1.00  0.00            
+ATOM   1886  C6   RG    60      60.600  61.310  17.800  1.00  0.00            
+ATOM   1887  O6   RG    60      61.540  61.040  18.550  1.00  0.00            
+ATOM   1888  N1   RG    60      60.300  60.360  16.830  1.00  0.00            
+ATOM   1889  H1   RG    60      60.710  59.440  16.780  1.00  0.00            
+ATOM   1890  C2   RG    60      59.290  60.590  15.920  1.00  0.00            
+ATOM   1891  N2   RG    60      59.020  59.670  14.980  1.00  0.00            
+ATOM   1892  H21  RG    60      59.590  58.840  14.930  1.00  0.00            
+ATOM   1893  H22  RG    60      58.370  59.900  14.240  1.00  0.00            
+ATOM   1894  N3   RG    60      58.400  61.590  15.970  1.00  0.00            
+ATOM   1895  C4   RG    60      58.690  62.470  16.960  1.00  0.00            
+ATOM   1896  C3'  RG    60      54.930  64.670  18.430  1.00  0.00            
+ATOM   1897  H3'  RG    60      55.610  64.760  19.280  1.00  0.00            
+ATOM   1898  C2'  RG    60      55.420  63.390  17.770  1.00  0.00            
+ATOM   1899 1H2'  RG    60      55.770  62.680  18.520  1.00  0.00            
+ATOM   1900  O2'  RG    60      54.510  62.680  16.960  1.00  0.00            
+ATOM   1901 2HO'  RG    60      53.680  62.450  17.390  1.00  0.00            
+ATOM   1902  O3'  RG    60      53.600  64.770  18.880  1.00  0.00            
+ATOM   1903  P    RA    61      53.000  63.740  19.960  1.00  0.00            
+ATOM   1904  O1P  RA    61      51.620  64.120  20.330  1.00  0.00            
+ATOM   1905  O2P  RA    61      53.910  63.590  21.120  1.00  0.00            
+ATOM   1906  O5'  RA    61      52.970  62.280  19.280  1.00  0.00            
+ATOM   1907  C5'  RA    61      52.200  61.160  19.650  1.00  0.00            
+ATOM   1908 1H5'  RA    61      51.110  61.220  19.590  1.00  0.00            
+ATOM   1909 2H5'  RA    61      52.440  61.000  20.700  1.00  0.00            
+ATOM   1910  C4'  RA    61      52.650  60.030  18.720  1.00  0.00            
+ATOM   1911  H4'  RA    61      52.210  60.220  17.750  1.00  0.00            
+ATOM   1912  O4'  RA    61      54.050  59.860  18.730  1.00  0.00            
+ATOM   1913  C1'  RA    61      54.300  58.560  19.230  1.00  0.00            
+ATOM   1914  H1'  RA    61      55.120  58.190  18.620  1.00  0.00            
+ATOM   1915  N9   RA    61      54.810  58.530  20.620  1.00  0.00            
+ATOM   1916  C8   RA    61      54.870  59.520  21.560  1.00  0.00            
+ATOM   1917  H8   RA    61      54.530  60.530  21.390  1.00  0.00            
+ATOM   1918  N7   RA    61      55.380  59.120  22.700  1.00  0.00            
+ATOM   1919  C5   RA    61      55.680  57.780  22.460  1.00  0.00            
+ATOM   1920  C6   RA    61      56.200  56.700  23.190  1.00  0.00            
+ATOM   1921  N6   RA    61      56.690  56.810  24.430  1.00  0.00            
+ATOM   1922  H61  RA    61      56.900  57.730  24.780  1.00  0.00            
+ATOM   1923  H62  RA    61      57.200  56.040  24.840  1.00  0.00            
+ATOM   1924  N1   RA    61      56.330  55.460  22.680  1.00  0.00            
+ATOM   1925  C2   RA    61      55.960  55.270  21.430  1.00  0.00            
+ATOM   1926  H2   RA    61      56.020  54.290  20.980  1.00  0.00            
+ATOM   1927  N3   RA    61      55.430  56.170  20.620  1.00  0.00            
+ATOM   1928  C4   RA    61      55.280  57.380  21.210  1.00  0.00            
+ATOM   1929  C3'  RA    61      51.960  58.790  19.290  1.00  0.00            
+ATOM   1930  H3'  RA    61      51.820  58.980  20.360  1.00  0.00            
+ATOM   1931  C2'  RA    61      53.030  57.730  19.070  1.00  0.00            
+ATOM   1932 1H2'  RA    61      52.940  56.990  19.860  1.00  0.00            
+ATOM   1933  O2'  RA    61      53.100  57.240  17.740  1.00  0.00            
+ATOM   1934 2HO'  RA    61      53.870  56.690  17.620  1.00  0.00            
+ATOM   1935  O3'  RA    61      50.710  58.610  18.670  1.00  0.00            
+ATOM   1936  P    RU    62      49.560  57.690  19.320  1.00  0.00            
+ATOM   1937  O1P  RU    62      48.590  57.420  18.230  1.00  0.00            
+ATOM   1938  O2P  RU    62      49.140  58.450  20.510  1.00  0.00            
+ATOM   1939  O5'  RU    62      50.210  56.320  19.860  1.00  0.00            
+ATOM   1940  C5'  RU    62      50.540  55.340  18.900  1.00  0.00            
+ATOM   1941 1H5'  RU    62      51.220  55.860  18.220  1.00  0.00            
+ATOM   1942 2H5'  RU    62      49.650  55.020  18.350  1.00  0.00            
+ATOM   1943  C4'  RU    62      51.210  54.070  19.400  1.00  0.00            
+ATOM   1944  H4'  RU    62      51.370  53.470  18.510  1.00  0.00            
+ATOM   1945  O4'  RU    62      52.460  54.400  19.970  1.00  0.00            
+ATOM   1946  C1'  RU    62      52.840  53.420  20.910  1.00  0.00            
+ATOM   1947  H1'  RU    62      53.740  52.930  20.550  1.00  0.00            
+ATOM   1948  N1   RU    62      52.960  53.920  22.290  1.00  0.00            
+ATOM   1949  C6   RU    62      52.640  55.200  22.660  1.00  0.00            
+ATOM   1950  H6   RU    62      52.180  55.890  21.980  1.00  0.00            
+ATOM   1951  C5   RU    62      52.950  55.680  23.890  1.00  0.00            
+ATOM   1952  H5   RU    62      52.850  56.720  24.160  1.00  0.00            
+ATOM   1953  C4   RU    62      53.610  54.780  24.800  1.00  0.00            
+ATOM   1954  O4   RU    62      53.920  55.110  25.950  1.00  0.00            
+ATOM   1955  N3   RU    62      53.880  53.490  24.370  1.00  0.00            
+ATOM   1956  H3   RU    62      54.350  52.870  25.020  1.00  0.00            
+ATOM   1957  C2   RU    62      53.650  53.020  23.080  1.00  0.00            
+ATOM   1958  O2   RU    62      54.070  51.910  22.770  1.00  0.00            
+ATOM   1959  C3'  RU    62      50.500  53.240  20.470  1.00  0.00            
+ATOM   1960  H3'  RU    62      50.180  53.880  21.290  1.00  0.00            
+ATOM   1961  C2'  RU    62      51.720  52.390  20.800  1.00  0.00            
+ATOM   1962 1H2'  RU    62      51.520  51.910  21.760  1.00  0.00            
+ATOM   1963  O2'  RU    62      52.050  51.430  19.820  1.00  0.00            
+ATOM   1964 2HO'  RU    62      51.200  51.140  19.480  1.00  0.00            
+ATOM   1965  O3'  RU    62      49.400  52.550  19.920  1.00  0.00            
+ATOM   1966  P    RU    63      48.380  51.830  20.940  1.00  0.00            
+ATOM   1967  O1P  RU    63      47.580  50.880  20.130  1.00  0.00            
+ATOM   1968  O2P  RU    63      47.660  52.890  21.670  1.00  0.00            
+ATOM   1969  O5'  RU    63      49.240  50.990  22.010  1.00  0.00            
+ATOM   1970  C5'  RU    63      49.770  49.740  21.620  1.00  0.00            
+ATOM   1971 1H5'  RU    63      50.370  49.830  20.710  1.00  0.00            
+ATOM   1972 2H5'  RU    63      48.910  49.140  21.330  1.00  0.00            
+ATOM   1973  C4'  RU    63      50.570  49.160  22.780  1.00  0.00            
+ATOM   1974  H4'  RU    63      51.050  48.240  22.440  1.00  0.00            
+ATOM   1975  O4'  RU    63      51.560  50.020  23.320  1.00  0.00            
+ATOM   1976  C1'  RU    63      51.670  49.850  24.710  1.00  0.00            
+ATOM   1977  H1'  RU    63      52.680  49.520  24.970  1.00  0.00            
+ATOM   1978  N1   RU    63      51.380  51.120  25.400  1.00  0.00            
+ATOM   1979  C6   RU    63      50.690  52.190  24.910  1.00  0.00            
+ATOM   1980  H6   RU    63      50.290  52.150  23.910  1.00  0.00            
+ATOM   1981  C5   RU    63      50.440  53.230  25.730  1.00  0.00            
+ATOM   1982  H5   RU    63      49.800  54.060  25.460  1.00  0.00            
+ATOM   1983  C4   RU    63      50.940  53.320  27.080  1.00  0.00            
+ATOM   1984  O4   RU    63      50.780  54.260  27.850  1.00  0.00            
+ATOM   1985  N3   RU    63      51.650  52.200  27.480  1.00  0.00            
+ATOM   1986  H3   RU    63      51.950  52.290  28.440  1.00  0.00            
+ATOM   1987  C2   RU    63      51.810  51.050  26.710  1.00  0.00            
+ATOM   1988  O2   RU    63      52.230  50.050  27.290  1.00  0.00            
+ATOM   1989  C3'  RU    63      49.600  48.850  23.920  1.00  0.00            
+ATOM   1990  H3'  RU    63      49.030  49.750  24.150  1.00  0.00            
+ATOM   1991  C2'  RU    63      50.680  48.720  24.980  1.00  0.00            
+ATOM   1992 1H2'  RU    63      50.270  48.760  25.990  1.00  0.00            
+ATOM   1993  O2'  RU    63      51.250  47.440  24.790  1.00  0.00            
+ATOM   1994 2HO'  RU    63      51.420  47.050  25.650  1.00  0.00            
+ATOM   1995  O3'  RU    63      48.820  47.690  23.750  1.00  0.00            
+ATOM   1996  P    RA    64      47.390  47.620  24.490  1.00  0.00            
+ATOM   1997  O1P  RA    64      46.750  46.370  24.020  1.00  0.00            
+ATOM   1998  O2P  RA    64      46.670  48.900  24.360  1.00  0.00            
+ATOM   1999  O5'  RA    64      47.710  47.440  26.060  1.00  0.00            
+ATOM   2000  C5'  RA    64      48.330  46.250  26.500  1.00  0.00            
+ATOM   2001 1H5'  RA    64      49.120  46.020  25.790  1.00  0.00            
+ATOM   2002 2H5'  RA    64      47.610  45.430  26.500  1.00  0.00            
+ATOM   2003  C4'  RA    64      48.900  46.390  27.910  1.00  0.00            
+ATOM   2004  H4'  RA    64      49.310  45.400  28.090  1.00  0.00            
+ATOM   2005  O4'  RA    64      49.870  47.410  28.010  1.00  0.00            
+ATOM   2006  C1'  RA    64      50.000  47.840  29.350  1.00  0.00            
+ATOM   2007  H1'  RA    64      50.960  47.590  29.810  1.00  0.00            
+ATOM   2008  N9   RA    64      49.700  49.290  29.360  1.00  0.00            
+ATOM   2009  C8   RA    64      49.160  50.040  28.350  1.00  0.00            
+ATOM   2010  H8   RA    64      48.940  49.640  27.370  1.00  0.00            
+ATOM   2011  N7   RA    64      48.800  51.250  28.680  1.00  0.00            
+ATOM   2012  C5   RA    64      49.200  51.330  30.010  1.00  0.00            
+ATOM   2013  C6   RA    64      49.220  52.370  30.950  1.00  0.00            
+ATOM   2014  N6   RA    64      48.850  53.640  30.710  1.00  0.00            
+ATOM   2015  H61  RA    64      48.580  53.900  29.770  1.00  0.00            
+ATOM   2016  H62  RA    64      48.910  54.360  31.420  1.00  0.00            
+ATOM   2017  N1   RA    64      49.670  52.160  32.190  1.00  0.00            
+ATOM   2018  C2   RA    64      50.050  50.930  32.510  1.00  0.00            
+ATOM   2019  H2   RA    64      50.530  50.860  33.470  1.00  0.00            
+ATOM   2020  N3   RA    64      50.130  49.880  31.710  1.00  0.00            
+ATOM   2021  C4   RA    64      49.740  50.140  30.440  1.00  0.00            
+ATOM   2022  C3'  RA    64      47.940  46.800  29.030  1.00  0.00            
+ATOM   2023  H3'  RA    64      47.440  47.730  28.770  1.00  0.00            
+ATOM   2024  C2'  RA    64      48.930  47.120  30.150  1.00  0.00            
+ATOM   2025 1H2'  RA    64      48.490  47.670  30.980  1.00  0.00            
+ATOM   2026  O2'  RA    64      49.400  45.860  30.590  1.00  0.00            
+ATOM   2027 2HO'  RA    64      50.320  45.990  30.840  1.00  0.00            
+ATOM   2028  O3'  RA    64      46.900  45.870  29.240  1.00  0.00            
+ATOM   2029  P    RU    65      45.650  46.230  30.180  1.00  0.00            
+ATOM   2030  O1P  RU    65      44.960  44.970  30.530  1.00  0.00            
+ATOM   2031  O2P  RU    65      44.930  47.370  29.560  1.00  0.00            
+ATOM   2032  O5'  RU    65      46.160  46.830  31.590  1.00  0.00            
+ATOM   2033  C5'  RU    65      46.790  46.110  32.620  1.00  0.00            
+ATOM   2034 1H5'  RU    65      47.680  45.700  32.150  1.00  0.00            
+ATOM   2035 2H5'  RU    65      46.160  45.280  32.930  1.00  0.00            
+ATOM   2036  C4'  RU    65      47.040  47.030  33.810  1.00  0.00            
+ATOM   2037  H4'  RU    65      47.520  46.440  34.590  1.00  0.00            
+ATOM   2038  O4'  RU    65      47.970  48.060  33.560  1.00  0.00            
+ATOM   2039  C1'  RU    65      47.530  49.100  34.400  1.00  0.00            
+ATOM   2040  H1'  RU    65      48.260  49.360  35.170  1.00  0.00            
+ATOM   2041  N1   RU    65      47.080  50.310  33.680  1.00  0.00            
+ATOM   2042  C6   RU    65      46.540  50.180  32.440  1.00  0.00            
+ATOM   2043  H6   RU    65      46.660  49.230  31.930  1.00  0.00            
+ATOM   2044  C5   RU    65      46.060  51.260  31.790  1.00  0.00            
+ATOM   2045  H5   RU    65      45.830  51.160  30.740  1.00  0.00            
+ATOM   2046  C4   RU    65      46.050  52.570  32.400  1.00  0.00            
+ATOM   2047  O4   RU    65      45.730  53.660  31.930  1.00  0.00            
+ATOM   2048  N3   RU    65      46.570  52.600  33.680  1.00  0.00            
+ATOM   2049  H3   RU    65      46.420  53.430  34.250  1.00  0.00            
+ATOM   2050  C2   RU    65      47.090  51.510  34.370  1.00  0.00            
+ATOM   2051  O2   RU    65      47.610  51.630  35.470  1.00  0.00            
+ATOM   2052  C3'  RU    65      45.710  47.610  34.290  1.00  0.00            
+ATOM   2053  H3'  RU    65      45.150  48.030  33.450  1.00  0.00            
+ATOM   2054  C2'  RU    65      46.280  48.700  35.190  1.00  0.00            
+ATOM   2055 1H2'  RU    65      45.530  49.470  35.310  1.00  0.00            
+ATOM   2056  O2'  RU    65      46.750  48.270  36.450  1.00  0.00            
+ATOM   2057 2HO'  RU    65      45.980  48.300  37.020  1.00  0.00            
+ATOM   2058  O3'  RU    65      44.890  46.640  34.910  1.00  0.00            
+ATOM   2059  P    RG    66      43.360  47.020  35.240  1.00  0.00            
+ATOM   2060  O1P  RG    66      42.640  45.850  35.780  1.00  0.00            
+ATOM   2061  O2P  RG    66      42.880  47.790  34.070  1.00  0.00            
+ATOM   2062  O5'  RG    66      43.680  48.000  36.480  1.00  0.00            
+ATOM   2063  C5'  RG    66      43.860  47.420  37.750  1.00  0.00            
+ATOM   2064 1H5'  RG    66      44.550  46.580  37.660  1.00  0.00            
+ATOM   2065 2H5'  RG    66      42.980  46.870  38.100  1.00  0.00            
+ATOM   2066  C4'  RG    66      44.220  48.500  38.760  1.00  0.00            
+ATOM   2067  H4'  RG    66      44.780  48.030  39.570  1.00  0.00            
+ATOM   2068  O4'  RG    66      45.080  49.510  38.290  1.00  0.00            
+ATOM   2069  C1'  RG    66      44.760  50.780  38.820  1.00  0.00            
+ATOM   2070  H1'  RG    66      45.640  51.220  39.290  1.00  0.00            
+ATOM   2071  N9   RG    66      44.130  51.710  37.870  1.00  0.00            
+ATOM   2072  C8   RG    66      43.590  51.420  36.640  1.00  0.00            
+ATOM   2073  H8   RG    66      43.570  50.420  36.250  1.00  0.00            
+ATOM   2074  N7   RG    66      43.110  52.420  35.950  1.00  0.00            
+ATOM   2075  C5   RG    66      43.290  53.470  36.850  1.00  0.00            
+ATOM   2076  C6   RG    66      43.110  54.860  36.660  1.00  0.00            
+ATOM   2077  O6   RG    66      42.570  55.410  35.700  1.00  0.00            
+ATOM   2078  N1   RG    66      43.450  55.610  37.780  1.00  0.00            
+ATOM   2079  H1   RG    66      43.450  56.620  37.760  1.00  0.00            
+ATOM   2080  C2   RG    66      43.830  55.050  38.990  1.00  0.00            
+ATOM   2081  N2   RG    66      43.900  55.890  40.030  1.00  0.00            
+ATOM   2082  H21  RG    66      43.490  56.800  39.880  1.00  0.00            
+ATOM   2083  H22  RG    66      43.860  55.460  40.940  1.00  0.00            
+ATOM   2084  N3   RG    66      44.170  53.760  39.130  1.00  0.00            
+ATOM   2085  C4   RG    66      43.820  53.040  38.040  1.00  0.00            
+ATOM   2086  C3'  RG    66      42.990  49.220  39.290  1.00  0.00            
+ATOM   2087  H3'  RG    66      42.210  49.450  38.560  1.00  0.00            
+ATOM   2088  C2'  RG    66      43.710  50.440  39.870  1.00  0.00            
+ATOM   2089 1H2'  RG    66      42.990  51.240  40.010  1.00  0.00            
+ATOM   2090  O2'  RG    66      44.420  50.020  41.010  1.00  0.00            
+ATOM   2091 2HO'  RG    66      44.710  50.850  41.400  1.00  0.00            
+ATOM   2092  O3'  RG    66      42.490  48.340  40.270  1.00  0.00            
+ATOM   2093  P    RA    67      40.970  48.390  40.780  1.00  0.00            
+ATOM   2094  O1P  RA    67      40.840  47.650  42.060  1.00  0.00            
+ATOM   2095  O2P  RA    67      40.080  48.000  39.660  1.00  0.00            
+ATOM   2096  O5'  RA    67      40.680  49.940  41.120  1.00  0.00            
+ATOM   2097  C5'  RA    67      41.060  50.430  42.390  1.00  0.00            
+ATOM   2098 1H5'  RA    67      42.130  50.230  42.490  1.00  0.00            
+ATOM   2099 2H5'  RA    67      40.550  49.910  43.200  1.00  0.00            
+ATOM   2100  C4'  RA    67      40.710  51.910  42.520  1.00  0.00            
+ATOM   2101  H4'  RA    67      41.030  52.140  43.540  1.00  0.00            
+ATOM   2102  O4'  RA    67      41.460  52.680  41.600  1.00  0.00            
+ATOM   2103  C1'  RA    67      40.760  53.880  41.390  1.00  0.00            
+ATOM   2104  H1'  RA    67      41.370  54.690  41.790  1.00  0.00            
+ATOM   2105  N9   RA    67      40.640  54.150  39.940  1.00  0.00            
+ATOM   2106  C8   RA    67      40.560  53.190  38.960  1.00  0.00            
+ATOM   2107  H8   RA    67      40.680  52.150  39.190  1.00  0.00            
+ATOM   2108  N7   RA    67      40.330  53.680  37.770  1.00  0.00            
+ATOM   2109  C5   RA    67      40.080  55.020  38.050  1.00  0.00            
+ATOM   2110  C6   RA    67      39.600  56.090  37.280  1.00  0.00            
+ATOM   2111  N6   RA    67      39.310  56.050  35.970  1.00  0.00            
+ATOM   2112  H61  RA    67      39.420  55.230  35.400  1.00  0.00            
+ATOM   2113  H62  RA    67      39.070  56.890  35.460  1.00  0.00            
+ATOM   2114  N1   RA    67      39.430  57.300  37.830  1.00  0.00            
+ATOM   2115  C2   RA    67      39.710  57.490  39.110  1.00  0.00            
+ATOM   2116  H2   RA    67      39.560  58.490  39.500  1.00  0.00            
+ATOM   2117  N3   RA    67      40.190  56.570  39.930  1.00  0.00            
+ATOM   2118  C4   RA    67      40.300  55.350  39.360  1.00  0.00            
+ATOM   2119  C3'  RA    67      39.260  52.340  42.340  1.00  0.00            
+ATOM   2120  H3'  RA    67      38.920  51.730  41.500  1.00  0.00            
+ATOM   2121  C2'  RA    67      39.360  53.820  42.000  1.00  0.00            
+ATOM   2122 1H2'  RA    67      38.560  54.180  41.350  1.00  0.00            
+ATOM   2123  O2'  RA    67      39.330  54.660  43.130  1.00  0.00            
+ATOM   2124 2HO'  RA    67      38.530  55.180  43.140  1.00  0.00            
+ATOM   2125  O3'  RA    67      38.480  51.960  43.450  1.00  0.00            
+ATOM   2126  P    RA    68      36.880  51.950  43.270  1.00  0.00            
+ATOM   2127  O1P  RA    68      36.280  51.530  44.550  1.00  0.00            
+ATOM   2128  O2P  RA    68      36.530  51.230  42.020  1.00  0.00            
+ATOM   2129  O5'  RA    68      36.330  53.450  43.080  1.00  0.00            
+ATOM   2130  C5'  RA    68      36.060  54.180  44.260  1.00  0.00            
+ATOM   2131 1H5'  RA    68      36.970  54.070  44.850  1.00  0.00            
+ATOM   2132 2H5'  RA    68      35.200  53.760  44.770  1.00  0.00            
+ATOM   2133  C4'  RA    68      35.890  55.660  43.900  1.00  0.00            
+ATOM   2134  H4'  RA    68      35.940  56.240  44.820  1.00  0.00            
+ATOM   2135  O4'  RA    68      36.790  56.150  42.940  1.00  0.00            
+ATOM   2136  C1'  RA    68      36.120  57.050  42.090  1.00  0.00            
+ATOM   2137  H1'  RA    68      36.600  58.020  42.270  1.00  0.00            
+ATOM   2138  N9   RA    68      36.090  56.680  40.670  1.00  0.00            
+ATOM   2139  C8   RA    68      36.410  55.490  40.070  1.00  0.00            
+ATOM   2140  H8   RA    68      36.450  54.570  40.620  1.00  0.00            
+ATOM   2141  N7   RA    68      36.380  55.430  38.760  1.00  0.00            
+ATOM   2142  C5   RA    68      36.080  56.760  38.480  1.00  0.00            
+ATOM   2143  C6   RA    68      36.020  57.480  37.270  1.00  0.00            
+ATOM   2144  N6   RA    68      36.270  56.960  36.060  1.00  0.00            
+ATOM   2145  H61  RA    68      36.600  56.010  35.940  1.00  0.00            
+ATOM   2146  H62  RA    68      36.150  57.620  35.310  1.00  0.00            
+ATOM   2147  N1   RA    68      35.660  58.770  37.250  1.00  0.00            
+ATOM   2148  C2   RA    68      35.380  59.370  38.390  1.00  0.00            
+ATOM   2149  H2   RA    68      35.220  60.430  38.300  1.00  0.00            
+ATOM   2150  N3   RA    68      35.460  58.810  39.590  1.00  0.00            
+ATOM   2151  C4   RA    68      35.820  57.500  39.600  1.00  0.00            
+ATOM   2152  C3'  RA    68      34.480  55.830  43.360  1.00  0.00            
+ATOM   2153  H3'  RA    68      34.170  55.100  42.610  1.00  0.00            
+ATOM   2154  C2'  RA    68      34.690  57.150  42.610  1.00  0.00            
+ATOM   2155 1H2'  RA    68      33.980  57.230  41.790  1.00  0.00            
+ATOM   2156  O2'  RA    68      34.540  58.260  43.460  1.00  0.00            
+ATOM   2157 2HO'  RA    68      34.050  58.940  42.980  1.00  0.00            
+ATOM   2158  O3'  RA    68      33.520  55.940  44.390  1.00  0.00            
+ATOM   2159  P    RG    69      32.100  55.220  44.150  1.00  0.00            
+ATOM   2160  O1P  RG    69      31.430  55.160  45.470  1.00  0.00            
+ATOM   2161  O2P  RG    69      32.240  54.000  43.320  1.00  0.00            
+ATOM   2162  O5'  RG    69      31.380  56.320  43.230  1.00  0.00            
+ATOM   2163  C5'  RG    69      30.990  57.570  43.760  1.00  0.00            
+ATOM   2164 1H5'  RG    69      31.790  57.860  44.440  1.00  0.00            
+ATOM   2165 2H5'  RG    69      30.070  57.620  44.340  1.00  0.00            
+ATOM   2166  C4'  RG    69      30.840  58.660  42.700  1.00  0.00            
+ATOM   2167  H4'  RG    69      30.770  59.580  43.280  1.00  0.00            
+ATOM   2168  O4'  RG    69      31.960  58.770  41.850  1.00  0.00            
+ATOM   2169  C1'  RG    69      31.660  59.300  40.580  1.00  0.00            
+ATOM   2170  H1'  RG    69      32.180  60.250  40.440  1.00  0.00            
+ATOM   2171  N9   RG    69      32.020  58.340  39.520  1.00  0.00            
+ATOM   2172  C8   RG    69      32.360  57.010  39.590  1.00  0.00            
+ATOM   2173  H8   RG    69      32.520  56.490  40.520  1.00  0.00            
+ATOM   2174  N7   RG    69      32.590  56.470  38.420  1.00  0.00            
+ATOM   2175  C5   RG    69      32.320  57.490  37.520  1.00  0.00            
+ATOM   2176  C6   RG    69      32.350  57.490  36.100  1.00  0.00            
+ATOM   2177  O6   RG    69      32.640  56.550  35.360  1.00  0.00            
+ATOM   2178  N1   RG    69      32.000  58.710  35.540  1.00  0.00            
+ATOM   2179  H1   RG    69      31.590  58.780  34.620  1.00  0.00            
+ATOM   2180  C2   RG    69      31.780  59.830  36.320  1.00  0.00            
+ATOM   2181  N2   RG    69      31.310  60.950  35.750  1.00  0.00            
+ATOM   2182  H21  RG    69      31.080  60.940  34.770  1.00  0.00            
+ATOM   2183  H22  RG    69      31.230  61.790  36.300  1.00  0.00            
+ATOM   2184  N3   RG    69      31.700  59.840  37.650  1.00  0.00            
+ATOM   2185  C4   RG    69      32.060  58.650  38.190  1.00  0.00            
+ATOM   2186  C3'  RG    69      29.660  58.650  41.740  1.00  0.00            
+ATOM   2187  H3'  RG    69      29.480  57.680  41.270  1.00  0.00            
+ATOM   2188  C2'  RG    69      30.170  59.630  40.690  1.00  0.00            
+ATOM   2189 1H2'  RG    69      29.780  59.540  39.680  1.00  0.00            
+ATOM   2190  O2'  RG    69      30.010  60.980  41.060  1.00  0.00            
+ATOM   2191 2HO'  RG    69      29.140  61.060  41.450  1.00  0.00            
+ATOM   2192  O3'  RG    69      28.530  59.280  42.300  1.00  0.00            
+ATOM   2193  P    RU    70      27.070  58.620  42.180  1.00  0.00            
+ATOM   2194  O1P  RU    70      26.170  59.570  42.880  1.00  0.00            
+ATOM   2195  O2P  RU    70      27.020  57.210  42.610  1.00  0.00            
+ATOM   2196  O5'  RU    70      26.710  58.600  40.610  1.00  0.00            
+ATOM   2197  C5'  RU    70      26.600  59.760  39.810  1.00  0.00            
+ATOM   2198 1H5'  RU    70      27.160  60.640  40.130  1.00  0.00            
+ATOM   2199 2H5'  RU    70      25.550  60.010  39.930  1.00  0.00            
+ATOM   2200  C4'  RU    70      26.850  59.590  38.310  1.00  0.00            
+ATOM   2201  H4'  RU    70      26.890  60.550  37.800  1.00  0.00            
+ATOM   2202  O4'  RU    70      28.100  58.970  38.150  1.00  0.00            
+ATOM   2203  C1'  RU    70      28.140  58.210  36.960  1.00  0.00            
+ATOM   2204  H1'  RU    70      28.730  58.740  36.210  1.00  0.00            
+ATOM   2205  N1   RU    70      28.760  56.900  37.240  1.00  0.00            
+ATOM   2206  C6   RU    70      28.790  56.420  38.520  1.00  0.00            
+ATOM   2207  H6   RU    70      28.370  56.980  39.340  1.00  0.00            
+ATOM   2208  C5   RU    70      29.340  55.210  38.760  1.00  0.00            
+ATOM   2209  H5   RU    70      29.360  54.850  39.780  1.00  0.00            
+ATOM   2210  C4   RU    70      29.810  54.350  37.700  1.00  0.00            
+ATOM   2211  O4   RU    70      30.390  53.290  37.910  1.00  0.00            
+ATOM   2212  N3   RU    70      29.690  54.910  36.430  1.00  0.00            
+ATOM   2213  H3   RU    70      30.080  54.330  35.700  1.00  0.00            
+ATOM   2214  C2   RU    70      29.260  56.200  36.150  1.00  0.00            
+ATOM   2215  O2   RU    70      29.250  56.620  35.000  1.00  0.00            
+ATOM   2216  C3'  RU    70      25.860  58.670  37.600  1.00  0.00            
+ATOM   2217  H3'  RU    70      25.620  57.900  38.330  1.00  0.00            
+ATOM   2218  C2'  RU    70      26.700  58.100  36.460  1.00  0.00            
+ATOM   2219 1H2'  RU    70      26.360  57.070  36.400  1.00  0.00            
+ATOM   2220  O2'  RU    70      26.660  58.790  35.230  1.00  0.00            
+ATOM   2221 2HO'  RU    70      25.770  59.120  35.110  1.00  0.00            
+ATOM   2222  O3'  RU    70      24.610  59.220  37.260  1.00  0.00            
+ATOM   2223  P   RG3    71      23.370  58.370  36.680  1.00  0.00            
+ATOM   2224  O1P RG3    71      22.040  58.940  37.000  1.00  0.00            
+ATOM   2225  O2P RG3    71      23.470  56.940  37.050  1.00  0.00            
+ATOM   2226  O5' RG3    71      23.610  58.510  35.090  1.00  0.00            
+ATOM   2227  C5' RG3    71      23.480  59.760  34.460  1.00  0.00            
+ATOM   2228 1H5' RG3    71      24.120  60.500  34.950  1.00  0.00            
+ATOM   2229 2H5' RG3    71      22.450  60.030  34.670  1.00  0.00            
+ATOM   2230  C4' RG3    71      23.610  59.790  32.940  1.00  0.00            
+ATOM   2231  H4' RG3    71      23.540  60.820  32.600  1.00  0.00            
+ATOM   2232  O4' RG3    71      24.810  59.200  32.510  1.00  0.00            
+ATOM   2233  C1' RG3    71      24.460  58.340  31.450  1.00  0.00            
+ATOM   2234  H1' RG3    71      25.040  58.610  30.570  1.00  0.00            
+ATOM   2235  N9  RG3    71      24.880  56.960  31.760  1.00  0.00            
+ATOM   2236  C8  RG3    71      25.100  56.440  33.010  1.00  0.00            
+ATOM   2237  H8  RG3    71      24.990  57.050  33.900  1.00  0.00            
+ATOM   2238  N7  RG3    71      25.540  55.210  33.040  1.00  0.00            
+ATOM   2239  C5  RG3    71      25.590  54.900  31.680  1.00  0.00            
+ATOM   2240  C6  RG3    71      26.040  53.720  31.040  1.00  0.00            
+ATOM   2241  O6  RG3    71      26.570  52.700  31.470  1.00  0.00            
+ATOM   2242  N1  RG3    71      25.930  53.750  29.650  1.00  0.00            
+ATOM   2243  H1  RG3    71      26.400  52.980  29.200  1.00  0.00            
+ATOM   2244  C2  RG3    71      25.530  54.870  28.940  1.00  0.00            
+ATOM   2245  N2  RG3    71      25.660  54.690  27.620  1.00  0.00            
+ATOM   2246  H21 RG3    71      25.960  53.830  27.190  1.00  0.00            
+ATOM   2247  H22 RG3    71      25.340  55.460  27.050  1.00  0.00            
+ATOM   2248  N3  RG3    71      25.180  56.010  29.540  1.00  0.00            
+ATOM   2249  C4  RG3    71      25.160  55.930  30.890  1.00  0.00            
+ATOM   2250  C3' RG3    71      22.440  58.930  32.460  1.00  0.00            
+ATOM   2251  H3' RG3    71      22.230  58.090  33.130  1.00  0.00            
+ATOM   2252  C2' RG3    71      22.970  58.420  31.130  1.00  0.00            
+ATOM   2253 1H2' RG3    71      22.520  57.450  30.940  1.00  0.00            
+ATOM   2254  O2' RG3    71      22.760  59.350  30.080  1.00  0.00            
+ATOM   2255 2HO' RG3    71      23.000  58.930  29.250  1.00  0.00            
+ATOM   2256  O3' RG3    71      21.250  59.670  32.300  1.00  0.00            
+ATOM   2257  H3T RG3    71      21.130  59.570  31.350  1.00  0.00            
+TER
+ENDMDL
diff --git a/regtest/basic/rt-ermsd/traj.xtc b/regtest/basic/rt-ermsd/traj.xtc
new file mode 100644
index 0000000000000000000000000000000000000000..67bdaf0cd077fbedb103f225286dc3809739f76f
Binary files /dev/null and b/regtest/basic/rt-ermsd/traj.xtc differ
diff --git a/regtest/basic/rt-hrex-0/out.reference b/regtest/basic/rt-hrex-0/out.reference
index f790f4166f8f2896df5d7baba04f767753395dff..986db7d35620d38c8b0cd1323235c69c6dbf5396 100644
--- a/regtest/basic/rt-hrex-0/out.reference
+++ b/regtest/basic/rt-hrex-0/out.reference
@@ -35,144 +35,144 @@
 [ atomtypes ] 
 ; name      at.num  mass     charge ptype  sigma      epsilon
 Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 
-Br_ Br 79.90 0.0000 A 0.00000e+00 0  ; scaled
+Br_ Br 79.90 0.0000 A 0 0  ; scaled
 C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-C_ C 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+C_ C 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CA_ CA 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CB_ CB 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CC_ CC 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CK_ CK 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CM_ CM 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CM_ CM 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CN_ CN 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CN_ CN 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CQ_ CQ 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CQ_ CQ 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CR_ CR 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CR_ CR 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 
-CT_ CT 12.01 0.0000 A 3.39967e-01 0.228865  ; scaled
+CT_ CT 12.01 0.0000 A 0.339967 0.228865  ; scaled
 CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CV_ CV 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CV_ CV 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CW_ CW 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CW_ CW 12.01 0.0000 A 0.339967 0.179912  ; scaled
 C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-C*_ C* 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+C*_ C* 12.01 0.0000 A 0.339967 0.179912  ; scaled
 C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00 
-C0_ C0 40.08 0.0000 A 3.05240e-01 0.96188  ; scaled
+C0_ C0 40.08 0.0000 A 0.30524 0.96188  ; scaled
 F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01 
-F_ F 19.00 0.0000 A 3.11815e-01 0.127612  ; scaled
+F_ F 19.00 0.0000 A 0.311815 0.127612  ; scaled
 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 
-H_ H 1.008 0.0000 A 1.06908e-01 0.0328444  ; scaled
+H_ H 1.008 0.0000 A 0.106908 0.0328444  ; scaled
 HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02 
-HC_ HC 1.008 0.0000 A 2.64953e-01 0.0328444  ; scaled
+HC_ HC 1.008 0.0000 A 0.264953 0.0328444  ; scaled
 H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02 
-H1_ H1 1.008 0.0000 A 2.47135e-01 0.0328444  ; scaled
+H1_ H1 1.008 0.0000 A 0.247135 0.0328444  ; scaled
 H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02 
-H2_ H2 1.008 0.0000 A 2.29317e-01 0.0328444  ; scaled
+H2_ H2 1.008 0.0000 A 0.229317 0.0328444  ; scaled
 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 
-H3_ H3 1.008 0.0000 A 2.11499e-01 0.0328444  ; scaled
+H3_ H3 1.008 0.0000 A 0.211499 0.0328444  ; scaled
 HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02 
-HA_ HA 1.008 0.0000 A 2.59964e-01 0.03138  ; scaled
+HA_ HA 1.008 0.0000 A 0.259964 0.03138  ; scaled
 H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02 
-H4_ H4 1.008 0.0000 A 2.51055e-01 0.03138  ; scaled
+H4_ H4 1.008 0.0000 A 0.251055 0.03138  ; scaled
 H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02 
-H5_ H5 1.008 0.0000 A 2.42146e-01 0.03138  ; scaled
+H5_ H5 1.008 0.0000 A 0.242146 0.03138  ; scaled
 HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HO_ HO 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HO_ HO 1.008 0.0000 A 0 0  ; scaled
 HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 
-HS_ HS 1.008 0.0000 A 1.06908e-01 0.0328444  ; scaled
+HS_ HS 1.008 0.0000 A 0.106908 0.0328444  ; scaled
 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_ HW 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_ HW 1.008 0.0000 A 0 0  ; scaled
 HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 
-HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444  ; scaled
+HP_ HP 1.008 0.0000 A 0.195998 0.0328444  ; scaled
 I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 
-I_ I 126.9 0.0000 A 4.18722e-01 0.8368  ; scaled
+I_ I 126.9 0.0000 A 0.418722 0.8368  ; scaled
 Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 
-Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092  ; scaled
+Cl_ Cl 35.45 0.0000 A 0.440104 0.2092  ; scaled
 Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 
-Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485  ; scaled
+Na_ Na 22.99 0.0000 A 0.33284 0.00579485  ; scaled
 IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 
-IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092  ; scaled
+IB_ IB 131.0 0.0000 A 0.890899 0.2092  ; scaled
 MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 
-MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171  ; scaled
+MG_ MG 24.305 0.0000 A 0.141225 1.87171  ; scaled
 N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N_ N 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N_ N 14.01 0.0000 A 0.325 0.35564  ; scaled
 NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NA_ NA 14.01 0.0000 A 0.325 0.35564  ; scaled
 NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NB_ NB 14.01 0.0000 A 0.325 0.35564  ; scaled
 NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NC_ NC 14.01 0.0000 A 0.325 0.35564  ; scaled
 N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N2_ N2 14.01 0.0000 A 0.325 0.35564  ; scaled
 N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N3_ N3 14.01 0.0000 A 0.325 0.35564  ; scaled
 N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N*_ N* 14.01 0.0000 A 0.325 0.35564  ; scaled
 O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 
-O_ O 16.00 0.0000 A 2.95992e-01 0.43932  ; scaled
+O_ O 16.00 0.0000 A 0.295992 0.43932  ; scaled
 OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 
-OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193  ; scaled
+OW_ OW 16.00 0.0000 A 0.315061 0.318193  ; scaled
 OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 
-OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157  ; scaled
+OH_ OH 16.00 0.0000 A 0.306647 0.440157  ; scaled
 OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 
-OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564  ; scaled
+OS_ OS 16.00 0.0000 A 0.300001 0.35564  ; scaled
 O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 
-O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932  ; scaled
+O2_ O2 16.00 0.0000 A 0.295992 0.43932  ; scaled
 P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 
-P_ P 30.97 0.0000 A 3.74177e-01 0.4184  ; scaled
+P_ P 30.97 0.0000 A 0.374177 0.4184  ; scaled
 S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 
-S_ S 32.06 0.0000 A 3.56359e-01 0.523  ; scaled
+S_ S 32.06 0.0000 A 0.356359 0.523  ; scaled
 SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 
-SH_ SH 32.06 0.0000 A 3.56359e-01 0.523  ; scaled
+SH_ SH 32.06 0.0000 A 0.356359 0.523  ; scaled
 CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 
-CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912  ; scaled
+CU_ CU 63.55 0.0000 A 0.339967 0.179912  ; scaled
 FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 
-FE_ FE 55.00 0.0000 A 0.00000e+00 0  ; scaled
+FE_ FE 55.00 0.0000 A 0 0  ; scaled
 K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 
-K_ K 39.10 0.0000 A 4.73602e-01 0.000686175  ; scaled
+K_ K 39.10 0.0000 A 0.473602 0.000686175  ; scaled
 Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 
-Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564  ; scaled
+Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564  ; scaled
 Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 
-Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615  ; scaled
+Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615  ; scaled
 ; spc water - use only with spc.itp & settles
 OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 
-OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315  ; scaled
+OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315  ; scaled
 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 
-HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0  ; scaled
+HW_spc_ HW_spc 1.0080 0.0000 A 0 0  ; scaled
 Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 
-Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836  ; scaled
+Li_ Li 6.94 0.0000 A 0.20259 0.0382836  ; scaled
 Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 
-Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615  ; scaled
+Zn_ Zn 65.4 0.0000 A 0.195998 0.02615  ; scaled
 ;tip4p-EW
 HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0  ; scaled
 OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 
-OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473  ; scaled
+OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473  ; scaled
 ; tip4p
 HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0  ; scaled
 OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 
-OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426  ; scaled
+OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426  ; scaled
 ;tip5p
 HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0  ; scaled
 OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 
-OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472  ; scaled
+OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472  ; scaled
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
 MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MW_ MW 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MW_ MW 0.0000 0.0000 A 0 0  ; scaled
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MCH3_ MCH3 0.0000 0.0000 A 0 0  ; scaled
 MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MNH3_ MNH3 0.0000 0.0000 A 0 0  ; scaled
 [ bondtypes ] 
 ; i    j  func       b0          kb
   C  C          1     0.1525   259408.0  ; new99
diff --git a/regtest/basic/rt-hrex-1/out.reference b/regtest/basic/rt-hrex-1/out.reference
index c3551be45a9e4481bea9c004e8e461811499046b..a271e7d27e310f8acc9f3114cd589d2a21a6fa7b 100644
--- a/regtest/basic/rt-hrex-1/out.reference
+++ b/regtest/basic/rt-hrex-1/out.reference
@@ -35,149 +35,149 @@
 [ atomtypes ] 
 ; name      at.num  mass     charge ptype  sigma      epsilon
 Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 
-Br_ Br 79.90 0.0000 A 0.00000e+00 0  ; scaled
+Br_ Br 79.90 0.0000 A 0 0  ; scaled
 C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-C_ C 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+C_ C 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CA_ CA 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CB_ CB 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CC_ CC 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CK_ CK 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CM_ CM 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CM_ CM 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CN_ CN 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CN_ CN 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CQ_ CQ 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CQ_ CQ 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CR_ CR 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CR_ CR 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 
-CT_ CT 12.01 0.0000 A 3.39967e-01 0.228865  ; scaled
+CT_ CT 12.01 0.0000 A 0.339967 0.228865  ; scaled
 CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CV_ CV 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CV_ CV 12.01 0.0000 A 0.339967 0.179912  ; scaled
 CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-CW_ CW 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+CW_ CW 12.01 0.0000 A 0.339967 0.179912  ; scaled
 C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 
-C*_ C* 12.01 0.0000 A 3.39967e-01 0.179912  ; scaled
+C*_ C* 12.01 0.0000 A 0.339967 0.179912  ; scaled
 C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00 
-C0_ C0 40.08 0.0000 A 3.05240e-01 0.96188  ; scaled
+C0_ C0 40.08 0.0000 A 0.30524 0.96188  ; scaled
 F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01 
-F_ F 19.00 0.0000 A 3.11815e-01 0.127612  ; scaled
+F_ F 19.00 0.0000 A 0.311815 0.127612  ; scaled
 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 
-H_ H 1.008 0.0000 A 1.06908e-01 0.0328444  ; scaled
+H_ H 1.008 0.0000 A 0.106908 0.0328444  ; scaled
 HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02 
-HC_ HC 1.008 0.0000 A 2.64953e-01 0.0328444  ; scaled
+HC_ HC 1.008 0.0000 A 0.264953 0.0328444  ; scaled
 H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02 
-H1_ H1 1.008 0.0000 A 2.47135e-01 0.0328444  ; scaled
+H1_ H1 1.008 0.0000 A 0.247135 0.0328444  ; scaled
 H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02 
-H2_ H2 1.008 0.0000 A 2.29317e-01 0.0328444  ; scaled
+H2_ H2 1.008 0.0000 A 0.229317 0.0328444  ; scaled
 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 
-H3_ H3 1.008 0.0000 A 2.11499e-01 0.0328444  ; scaled
+H3_ H3 1.008 0.0000 A 0.211499 0.0328444  ; scaled
 HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02 
-HA_ HA 1.008 0.0000 A 2.59964e-01 0.03138  ; scaled
+HA_ HA 1.008 0.0000 A 0.259964 0.03138  ; scaled
 H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02 
-H4_ H4 1.008 0.0000 A 2.51055e-01 0.03138  ; scaled
+H4_ H4 1.008 0.0000 A 0.251055 0.03138  ; scaled
 H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02 
-H5_ H5 1.008 0.0000 A 2.42146e-01 0.03138  ; scaled
+H5_ H5 1.008 0.0000 A 0.242146 0.03138  ; scaled
 HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HO_ HO 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HO_ HO 1.008 0.0000 A 0 0  ; scaled
 HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 
-HS_ HS 1.008 0.0000 A 1.06908e-01 0.0328444  ; scaled
+HS_ HS 1.008 0.0000 A 0.106908 0.0328444  ; scaled
 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_ HW 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_ HW 1.008 0.0000 A 0 0  ; scaled
 HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 
-HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444  ; scaled
+HP_ HP 1.008 0.0000 A 0.195998 0.0328444  ; scaled
 I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 
-I_ I 126.9 0.0000 A 4.18722e-01 0.8368  ; scaled
+I_ I 126.9 0.0000 A 0.418722 0.8368  ; scaled
 Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 
-Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092  ; scaled
+Cl_ Cl 35.45 0.0000 A 0.440104 0.2092  ; scaled
 Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 
-Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485  ; scaled
+Na_ Na 22.99 0.0000 A 0.33284 0.00579485  ; scaled
 IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 
-IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092  ; scaled
+IB_ IB 131.0 0.0000 A 0.890899 0.2092  ; scaled
 MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 
-MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171  ; scaled
+MG_ MG 24.305 0.0000 A 0.141225 1.87171  ; scaled
 N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N_ N 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N_ N 14.01 0.0000 A 0.325 0.35564  ; scaled
 NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NA_ NA 14.01 0.0000 A 0.325 0.35564  ; scaled
 NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NB_ NB 14.01 0.0000 A 0.325 0.35564  ; scaled
 NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+NC_ NC 14.01 0.0000 A 0.325 0.35564  ; scaled
 N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N2_ N2 14.01 0.0000 A 0.325 0.35564  ; scaled
 N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N3_ N3 14.01 0.0000 A 0.325 0.35564  ; scaled
 N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 
-N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564  ; scaled
+N*_ N* 14.01 0.0000 A 0.325 0.35564  ; scaled
 O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 
-O_ O 16.00 0.0000 A 2.95992e-01 0.43932  ; scaled
+O_ O 16.00 0.0000 A 0.295992 0.43932  ; scaled
 OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 
-OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193  ; scaled
+OW_ OW 16.00 0.0000 A 0.315061 0.318193  ; scaled
 OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 
-OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157  ; scaled
+OH_ OH 16.00 0.0000 A 0.306647 0.440157  ; scaled
 OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 
-OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564  ; scaled
+OS_ OS 16.00 0.0000 A 0.300001 0.35564  ; scaled
 O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 
-O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932  ; scaled
+O2_ O2 16.00 0.0000 A 0.295992 0.43932  ; scaled
 P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 
-P_ P 30.97 0.0000 A 3.74177e-01 0.4184  ; scaled
+P_ P 30.97 0.0000 A 0.374177 0.4184  ; scaled
 S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 
-S_ S 32.06 0.0000 A 3.56359e-01 0.523  ; scaled
+S_ S 32.06 0.0000 A 0.356359 0.523  ; scaled
 SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 
-SH_ SH 32.06 0.0000 A 3.56359e-01 0.523  ; scaled
+SH_ SH 32.06 0.0000 A 0.356359 0.523  ; scaled
 CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 
-CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912  ; scaled
+CU_ CU 63.55 0.0000 A 0.339967 0.179912  ; scaled
 FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 
-FE_ FE 55.00 0.0000 A 0.00000e+00 0  ; scaled
+FE_ FE 55.00 0.0000 A 0 0  ; scaled
 K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 
-K_ K 39.10 0.0000 A 4.73602e-01 0.000686175  ; scaled
+K_ K 39.10 0.0000 A 0.473602 0.000686175  ; scaled
 Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 
-Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564  ; scaled
+Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564  ; scaled
 Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 
-Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615  ; scaled
+Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615  ; scaled
 ; spc water - use only with spc.itp & settles
 OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 
-OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315  ; scaled
+OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315  ; scaled
 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 
-HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0  ; scaled
+HW_spc_ HW_spc 1.0080 0.0000 A 0 0  ; scaled
 Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 
-Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836  ; scaled
+Li_ Li 6.94 0.0000 A 0.20259 0.0382836  ; scaled
 Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 
-Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615  ; scaled
+Zn_ Zn 65.4 0.0000 A 0.195998 0.02615  ; scaled
 ;tip4p-EW
 HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0  ; scaled
 OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 
-OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473  ; scaled
+OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473  ; scaled
 ; tip4p
 HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0  ; scaled
 OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 
-OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426  ; scaled
+OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426  ; scaled
 ;tip5p
 HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 
-HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0  ; scaled
+HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0  ; scaled
 OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 
-OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472  ; scaled
+OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472  ; scaled
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
 MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MW_ MW 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MW_ MW 0.0000 0.0000 A 0 0  ; scaled
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MCH3_ MCH3 0.0000 0.0000 A 0 0  ; scaled
 MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 
-MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0  ; scaled
+MNH3_ MNH3 0.0000 0.0000 A 0 0  ; scaled
 ;
 ; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT) 
 ;
 CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 
-CI_ CI 12.01 0.0000 A 3.39967e-01 0.228865  ; scaled
+CI_ CI 12.01 0.0000 A 0.339967 0.228865  ; scaled
 [ bondtypes ] 
 ; i    j  func       b0          kb
   C  C          1     0.1525   259408.0  ; new99
diff --git a/regtest/basic/rt-hrex-2/out.reference b/regtest/basic/rt-hrex-2/out.reference
index d7ee8c025214fcd43b5b83b4323b56c174c6de70..0f468062cf7eba175a19224299530620843c57d9 100644
--- a/regtest/basic/rt-hrex-2/out.reference
+++ b/regtest/basic/rt-hrex-2/out.reference
@@ -39,1635 +39,1635 @@
 ; full atom descriptions are available in ffoplsaa.atp
 ; name  bond_type    mass    charge   ptype          sigma      epsilon
 opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG
-opls_001_ C 6 12.01100 0.500 A 3.75000e-01 0.21966  ; scaled
+opls_001_ C 6 12.01100 0.500 A 0.375 0.21966  ; scaled
 opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG
-opls_002_ O 8 15.99940 -0.500 A 2.96000e-01 0.43932  ; scaled
+opls_002_ O 8 15.99940 -0.500 A 0.296 0.43932  ; scaled
 opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
-opls_003_ N 7 14.00670 -0.570 A 3.25000e-01 0.35564  ; scaled
+opls_003_ N 7 14.00670 -0.570 A 0.325 0.35564  ; scaled
 opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00 
-opls_004_ H 1 1.00800 0.370 A 0.00000e+00 0  ; scaled
+opls_004_ H 1 1.00800 0.370 A 0 0  ; scaled
 opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG
-opls_005_ C2 6 14.02700 0.200 A 3.80000e-01 0.246856  ; scaled
+opls_005_ C2 6 14.02700 0.200 A 0.38 0.246856  ; scaled
 opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG
-opls_006_ CH 6 13.01900 0.200 A 3.80000e-01 0.16736  ; scaled
+opls_006_ CH 6 13.01900 0.200 A 0.38 0.16736  ; scaled
 opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
-opls_007_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472  ; scaled
+opls_007_ C3 6 15.03500 0.000 A 0.391 0.33472  ; scaled
 opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
-opls_008_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736  ; scaled
+opls_008_ CH 6 13.01900 0.000 A 0.385 0.16736  ; scaled
 opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
-opls_009_ C2 7 14.02700 0.000 A 3.90500e-01 0.246856  ; scaled
+opls_009_ C2 7 14.02700 0.000 A 0.3905 0.246856  ; scaled
 opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
-opls_010_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661  ; scaled
+opls_010_ C3 6 15.03500 0.000 A 0.3905 0.3661  ; scaled
 opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG
-opls_011_ CD 6 12.01100 0.000 A 3.75000e-01 0.23012  ; scaled
+opls_011_ CD 6 12.01100 0.000 A 0.375 0.23012  ; scaled
 opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG
-opls_012_ N 7 14.00670 -0.850 A 3.25000e-01 0.35564  ; scaled
+opls_012_ N 7 14.00670 -0.850 A 0.325 0.35564  ; scaled
 opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00 
-opls_013_ H 1 1.00800 0.425 A 0.00000e+00 0  ; scaled
+opls_013_ H 1 1.00800 0.425 A 0 0  ; scaled
 opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG
-opls_014_ CH 6 13.01900 0.285 A 3.80000e-01 0.16736  ; scaled
+opls_014_ CH 6 13.01900 0.285 A 0.38 0.16736  ; scaled
 opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG
-opls_015_ C2 6 14.02700 0.285 A 3.80000e-01 0.246856  ; scaled
+opls_015_ C2 6 14.02700 0.285 A 0.38 0.246856  ; scaled
 opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG
-opls_016_ C2 6 14.02700 -0.100 A 3.90500e-01 0.246856  ; scaled
+opls_016_ C2 6 14.02700 -0.100 A 0.3905 0.246856  ; scaled
 opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG
-opls_017_ C 6 12.01100 0.700 A 3.75000e-01 0.21966  ; scaled
+opls_017_ C 6 12.01100 0.700 A 0.375 0.21966  ; scaled
 opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG
-opls_018_ O2 8 15.99940 -0.800 A 2.96000e-01 0.43932  ; scaled
+opls_018_ O2 8 15.99940 -0.800 A 0.296 0.43932  ; scaled
 opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
-opls_019_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856  ; scaled
+opls_019_ C2 6 14.02700 0.310 A 0.3905 0.246856  ; scaled
 opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
-opls_020_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564  ; scaled
+opls_020_ N3 7 14.00670 -0.300 A 0.325 0.35564  ; scaled
 opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00 
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 opls_905 CT 6 12.01100 0.030 A 3.50000e-01 2.76144e-01 
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 opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00 
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 opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00 
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 opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02 
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 opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 
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 opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 
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 opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01 
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 opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01 
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 opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00 
-opls_941_ H3 1 1.00800 0.290 A 0.00000e+00 0  ; scaled
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 opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01 
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 opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 
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-opls_955_ H3 1 1.00800 0.317 A 0.00000e+00 0  ; scaled
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 opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01 
-opls_956_ F 9 18.99840 -0.220 A 2.94000e-01 0.127612  ; scaled
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 opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01 
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 opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01 
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 opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01 
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 opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 
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 opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01 
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 opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01 
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 ; special dummy-type particles
 MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 
-MNH3_ MNH3 0 0.00000 0.000 A 0.00000e+00 0  ; scaled
+MNH3_ MNH3 0 0.00000 0.000 A 0 0  ; scaled
 MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 
-MNH2_ MNH2 0 0.00000 0.000 A 0.00000e+00 0  ; scaled
+MNH2_ MNH2 0 0.00000 0.000 A 0 0  ; scaled
 MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 
-MCH3A_ MCH3A 0 0.00000 0.000 A 0.00000e+00 0  ; scaled
+MCH3A_ MCH3A 0 0.00000 0.000 A 0 0  ; scaled
 MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 
-MCH3B_ MCH3B 0 0.00000 0.000 A 0.00000e+00 0  ; scaled
+MCH3B_ MCH3B 0 0.00000 0.000 A 0 0  ; scaled
 MW MW 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 
-MW_ MW 0 0.00000 0.000 A 0.00000e+00 0  ; scaled
+MW_ MW 0 0.00000 0.000 A 0 0  ; scaled
 ; These ion atomtypes are NOT part of OPLS, but since they are
 ; needed for some proteins.
 Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00 
-Cu2+_ Cu2+ 29 63.54600 2.000 A 2.08470e-01 2.38488  ; scaled
+Cu2+_ Cu2+ 29 63.54600 2.000 A 0.20847 2.38488  ; scaled
 Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02 
-Fe2+_ Fe2+ 26 55.84700 2.000 A 2.59400e-01 0.027196  ; scaled
+Fe2+_ Fe2+ 26 55.84700 2.000 A 0.2594 0.027196  ; scaled
 ; Added by DvdS 05/2005 copied from GROMACS force field.       
 SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00 
-SI_ SI 14 28.08000 0.000 A 3.38550e-01 1.22352  ; scaled
+SI_ SI 14 28.08000 0.000 A 0.33855 1.22352  ; scaled
 ; Some esoteric OPLS atomtypes are not freely available (or depreciated).
 ; Interaction types involving these have been commented out.
 
diff --git a/regtest/basic/rt-hrex-3/Makefile b/regtest/basic/rt-hrex-3/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-hrex-3/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-hrex-3/config b/regtest/basic/rt-hrex-3/config
new file mode 100644
index 0000000000000000000000000000000000000000..e78e32cb58c0eafa69367de46d374e0ae3b87da4
--- /dev/null
+++ b/regtest/basic/rt-hrex-3/config
@@ -0,0 +1,3 @@
+type=plumed
+# this is to test a different name
+arg="partial_tempering 0.5 < processed.top"
diff --git a/regtest/basic/rt-hrex-3/out.reference b/regtest/basic/rt-hrex-3/out.reference
new file mode 100644
index 0000000000000000000000000000000000000000..3ac30ce14b6020bc7f6966aa6409c1f30db4d37e
--- /dev/null
+++ b/regtest/basic/rt-hrex-3/out.reference
@@ -0,0 +1,25545 @@
+;
+;	File 'protein.top' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a standalone topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+; Include forcefield parameters
+
+[ defaults ] 
+; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
+  1		1		no		1.0	1.0 
+
+[ atomtypes ] 
+;name  at.num   mass      charge  ptype       c6           c12
+O 8 0.000 0.000 A 0.0022619536 1e-06 
+O_ O 0.000 0.000 A 0.00113098 5e-07  ; scaled
+OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 
+OM_ OM 0.000 0.000 A 0.00113098 3.70747e-07  ; scaled
+OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 
+OA_ OA 0.000 0.000 A 0.00113098 7.52764e-07  ; scaled
+OE 8 0.000 0.000 A 0.0022619536 1.21e-06 
+OE_ OE 0.000 0.000 A 0.00113098 6.05e-07  ; scaled
+OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 
+OW_ OW 0.000 0.000 A 0.00130867 1.31706e-06  ; scaled
+N 7 0.000 0.000 A 0.0024364096 2.319529e-06 
+N_ N 0.000 0.000 A 0.0012182 1.15976e-06  ; scaled
+NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 
+NT_ NT 0.000 0.000 A 0.0012182 2.53125e-06  ; scaled
+NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 
+NL_ NL 0.000 0.000 A 0.0012182 1.15976e-06  ; scaled
+NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 
+NR_ NR 0.000 0.000 A 0.0012182 1.69464e-06  ; scaled
+NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 
+NZ_ NZ 0.000 0.000 A 0.0012182 1.15976e-06  ; scaled
+NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 
+NE_ NE 0.000 0.000 A 0.0012182 1.15976e-06  ; scaled
+C 6 0.000 0.000 A 0.0023406244 4.937284e-06 
+C_ C 0.000 0.000 A 0.00117031 2.46864e-06  ; scaled
+CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 
+CH0_ CH0 0.000 0.000 A 0.00119854 0.000102674  ; scaled
+CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 
+CH1_ CH1 0.000 0.000 A 0.0030342 4.85113e-05  ; scaled
+CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 
+CH2_ CH2 0.000 0.000 A 0.00373421 1.69828e-05  ; scaled
+CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 
+CH3_ CH3 0.000 0.000 A 0.0048069 1.33231e-05  ; scaled
+CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 
+CH4_ CH4 0.000 0.000 A 0.00658952 1.71815e-05  ; scaled
+CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 
+CH2r_ CH2r 0.000 0.000 A 0.0036671 1.40291e-05  ; scaled
+CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 
+CR1_ CR1 0.000 0.000 A 0.00275653 7.55827e-06  ; scaled
+HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 
+HC_ HC 0.000 0.000 A 4.232e-05 7.5645e-09  ; scaled
+H 1 0.000 0.000 A 0 0 
+H_ H 0.000 0.000 A 0 0  ; scaled
+DUM 0 0.000 0.000 A 0 0 
+DUM_ DUM 0.000 0.000 A 0 0  ; scaled
+S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 
+S_ S 0.000 0.000 A 0.004992 6.53773e-06  ; scaled
+CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 
+CU1+_ CU1+ 0.000 0.000 A 0.000209101 2.56256e-09  ; scaled
+CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 
+CU2+_ CU2+ 0.000 0.000 A 0.000209101 2.56256e-09  ; scaled
+FE 26 0.000 0.000 A 0 0 
+FE_ FE 0.000 0.000 A 0 0  ; scaled
+ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 
+ZN2+_ ZN2+ 0.000 0.000 A 0.000209101 4.72003e-09  ; scaled
+MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 
+MG2+_ MG2+ 0.000 0.000 A 3.26432e-05 1.70411e-09  ; scaled
+CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 
+CA2+_ CA2+ 0.000 0.000 A 0.000502445 2.49006e-07  ; scaled
+P 15 0.000 0.000 A 0.01473796 2.2193521e-05 
+P_ P 0.000 0.000 A 0.00736898 1.10968e-05  ; scaled
+AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 
+AR_ AR 0.000 0.000 A 0.00313236 4.92352e-06  ; scaled
+F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 
+F_ F 0.000 0.000 A 0.000588931 3.80366e-07  ; scaled
+CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 
+CL_ CL 0.000 0.000 A 0.00438235 7.64796e-06  ; scaled
+BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 
+BR_ BR 0.000 0.000 A 0.0138278 3.27402e-05  ; scaled
+CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 
+CMet_ CMet 0.000 0.000 A 0.00443776 9.68e-06  ; scaled
+OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 
+OMet_ OMet 0.000 0.000 A 0.00113098 1.16281e-06  ; scaled
+NA+ 11 0.000 0.000 A 7.2063121e-05 2.1025e-08 
+NA+_ NA+ 0.000 0.000 A 3.60316e-05 1.05125e-08  ; scaled
+CL- 17 0.000 0.000 A 0.01380625 0.0001069156 
+CL-_ CL- 0.000 0.000 A 0.00690313 5.34578e-05  ; scaled
+CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 
+CChl_ CChl 0.000 0.000 A 0.00131543 2.03213e-06  ; scaled
+CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 
+CLChl_ CLChl 0.000 0.000 A 0.00415334 6.88242e-06  ; scaled
+HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 
+HChl_ HChl 0.000 0.000 A 1.88498e-05 2.14997e-09  ; scaled
+SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 
+SDmso_ SDmso 0.000 0.000 A 0.00528084 1.0749e-05  ; scaled
+CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 
+CDmso_ CDmso 0.000 0.000 A 0.0048069 1.33231e-05  ; scaled
+ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 
+ODmso_ ODmso 0.000 0.000 A 0.00113536 3.75723e-07  ; scaled
+CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 
+CCl4_ CCl4 0.000 0.000 A 0.00131543 3.79997e-06  ; scaled
+CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 
+CLCl4_ CLCl4 0.000 0.000 A 0.00380201 6.38388e-06  ; scaled
+FTFE 9 0.000 0.000 A 0.0011778624 1e-06 
+FTFE_ FTFE 0.000 0.000 A 0.000588931 5e-07  ; scaled
+CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 
+CTFE_ CTFE 0.000 0.000 A 0.00117031 1.68728e-06  ; scaled
+CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 
+CHTFE_ CHTFE 0.000 0.000 A 0.0035524 1.2888e-05  ; scaled
+OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 
+OTFE_ OTFE 0.000 0.000 A 0.00113098 7.52764e-07  ; scaled
+CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 
+CUrea_ CUrea 0.000 0.000 A 0.00244342 6.79477e-06  ; scaled
+OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 
+OUrea_ OUrea 0.000 0.000 A 0.00118195 7.94934e-07  ; scaled
+NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 
+NUrea_ NUrea 0.000 0.000 A 0.00167638 1.97548e-06  ; scaled
+SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 
+SI_ SI 0.000 0.000 A 0.00736898 1.10968e-05  ; scaled
+MNH3 0 0.000 0.000 A 0.0 0.0 
+MNH3_ MNH3 0.000 0.000 A 0 0  ; scaled
+MW 0 0.000 0.000 D 0.0 0.0 
+MW_ MW 0.000 0.000 D 0 0  ; scaled
+
+[ nonbond_params ] 
+; i    j func          c6           c12
+OM O 1 0.0022619536 8.611e-07 
+OM_ O 1 0.00159944 6.0889e-07  ; scaled
+OM O_ 1 0.00159944 6.0889e-07  ; scaled
+OM_ O_ 1 0.00113098 4.3055e-07  ; scaled
+OA O 1 0.0022619536 1.38651e-06 
+OA_ O 1 0.00159944 9.80411e-07  ; scaled
+OA O_ 1 0.00159944 9.80411e-07  ; scaled
+OA_ O_ 1 0.00113098 6.93255e-07  ; scaled
+OA OM 1 0.0022619536 2.258907e-06 
+OA_ OM 1 0.00159944 1.59729e-06  ; scaled
+OA OM_ 1 0.00159944 1.59729e-06  ; scaled
+OA_ OM_ 1 0.00113098 1.12945e-06  ; scaled
+OE O 1 0.0022619536 1.1e-06 
+OE_ O 1 0.00159944 7.77817e-07  ; scaled
+OE O_ 1 0.00159944 7.77817e-07  ; scaled
+OE_ O_ 1 0.00113098 5.5e-07  ; scaled
+OE OM 1 0.0022619536 9.4721e-07 
+OE_ OM 1 0.00159944 6.69779e-07  ; scaled
+OE OM_ 1 0.00159944 6.69779e-07  ; scaled
+OE_ OM_ 1 0.00113098 4.73605e-07  ; scaled
+OE OA 1 0.0022619536 1.505529e-06 
+OE_ OA 1 0.00159944 1.06457e-06  ; scaled
+OE OA_ 1 0.00159944 1.06457e-06  ; scaled
+OE_ OA_ 1 0.00113098 7.52764e-07  ; scaled
+OW O 1 0.0024331696 1.83399e-06 
+OW_ O 1 0.00172051 1.29683e-06  ; scaled
+OW O_ 1 0.00172051 1.29683e-06  ; scaled
+OW_ O_ 1 0.00121658 9.16995e-07  ; scaled
+OW OM 1 0.0024331696 2.987943e-06 
+OW_ OM 1 0.00172051 2.11279e-06  ; scaled
+OW OM_ 1 0.00172051 2.11279e-06  ; scaled
+OW_ OM_ 1 0.00121658 1.49397e-06  ; scaled
+OW OA 1 0.0024331696 1.991421e-06 
+OW_ OA 1 0.00172051 1.40815e-06  ; scaled
+OW OA_ 1 0.00172051 1.40815e-06  ; scaled
+OW_ OA_ 1 0.00121658 9.95711e-07  ; scaled
+OW OE 1 0.0024331696 1.991421e-06 
+OW_ OE 1 0.00172051 1.40815e-06  ; scaled
+OW OE_ 1 0.00172051 1.40815e-06  ; scaled
+OW_ OE_ 1 0.00121658 9.95711e-07  ; scaled
+N O 1 0.0023475616 2.19559e-06 
+N_ O 1 0.00165998 1.55252e-06  ; scaled
+N O_ 1 0.00165998 1.55252e-06  ; scaled
+N_ O_ 1 0.00117378 1.09779e-06  ; scaled
+N OM 1 0.0023475616 3.577063e-06 
+N_ OM 1 0.00165998 2.52937e-06  ; scaled
+N OM_ 1 0.00165998 2.52937e-06  ; scaled
+N_ OM_ 1 0.00117378 1.78853e-06  ; scaled
+N OA 1 0.0023475616 2.384061e-06 
+N_ OA 1 0.00165998 1.68579e-06  ; scaled
+N OA_ 1 0.00165998 1.68579e-06  ; scaled
+N_ OA_ 1 0.00117378 1.19203e-06  ; scaled
+N OE 1 0.0023475616 2.384061e-06 
+N_ OE 1 0.00165998 1.68579e-06  ; scaled
+N OE_ 1 0.00165998 1.68579e-06  ; scaled
+N_ OE_ 1 0.00117378 1.19203e-06  ; scaled
+N OW 1 0.0025252576 3.153489e-06 
+N_ OW 1 0.00178563 2.22985e-06  ; scaled
+N OW_ 1 0.00178563 2.22985e-06  ; scaled
+N_ OW_ 1 0.00126263 1.57674e-06  ; scaled
+NT O 1 0.0023475616 2.5425e-06 
+NT_ O 1 0.00165998 1.79782e-06  ; scaled
+NT O_ 1 0.00165998 1.79782e-06  ; scaled
+NT_ O_ 1 0.00117378 1.27125e-06  ; scaled
+NT OM 1 0.0023475616 4.14225e-06 
+NT_ OM 1 0.00165998 2.92901e-06  ; scaled
+NT OM_ 1 0.00165998 2.92901e-06  ; scaled
+NT_ OM_ 1 0.00117378 2.07113e-06  ; scaled
+NT OA 1 0.0023475616 2.76075e-06 
+NT_ OA 1 0.00165998 1.95215e-06  ; scaled
+NT OA_ 1 0.00165998 1.95215e-06  ; scaled
+NT_ OA_ 1 0.00117378 1.38038e-06  ; scaled
+NT OE 1 0.0023475616 2.76075e-06 
+NT_ OE 1 0.00165998 1.95215e-06  ; scaled
+NT OE_ 1 0.00165998 1.95215e-06  ; scaled
+NT_ OE_ 1 0.00117378 1.38038e-06  ; scaled
+NT OW 1 0.0025252576 3.65175e-06 
+NT_ OW 1 0.00178563 2.58218e-06  ; scaled
+NT OW_ 1 0.00178563 2.58218e-06  ; scaled
+NT_ OW_ 1 0.00126263 1.82587e-06  ; scaled
+NT N 1 0.0024364096 4.37175e-06 
+NT_ N 1 0.0017228 3.09129e-06  ; scaled
+NT N_ 1 0.0017228 3.09129e-06  ; scaled
+NT_ N_ 1 0.0012182 2.18588e-06  ; scaled
+NL O 1 0.0023475616 3.46684e-06 
+NL_ O 1 0.00165998 2.45143e-06  ; scaled
+NL O_ 1 0.00165998 2.45143e-06  ; scaled
+NL_ O_ 1 0.00117378 1.73342e-06  ; scaled
+NL OM 1 0.0023475616 9.412624e-06 
+NL_ OM 1 0.00165998 6.65573e-06  ; scaled
+NL OM_ 1 0.00165998 6.65573e-06  ; scaled
+NL_ OM_ 1 0.00117378 4.70631e-06  ; scaled
+NL OA 1 0.0023475616 3.764436e-06 
+NL_ OA 1 0.00165998 2.66186e-06  ; scaled
+NL OA_ 1 0.00165998 2.66186e-06  ; scaled
+NL_ OA_ 1 0.00117378 1.88222e-06  ; scaled
+NL OE 1 0.0023475616 3.764436e-06 
+NL_ OE 1 0.00165998 2.66186e-06  ; scaled
+NL OE_ 1 0.00165998 2.66186e-06  ; scaled
+NL_ OE_ 1 0.00117378 1.88222e-06  ; scaled
+NL OW 1 0.0025252576 4.979364e-06 
+NL_ OW 1 0.00178563 3.52094e-06  ; scaled
+NL OW_ 1 0.00178563 3.52094e-06  ; scaled
+NL_ OW_ 1 0.00126263 2.48968e-06  ; scaled
+NL N 1 0.0024364096 2.319529e-06 
+NL_ N 1 0.0017228 1.64015e-06  ; scaled
+NL N_ 1 0.0017228 1.64015e-06  ; scaled
+NL_ N_ 1 0.0012182 1.15976e-06  ; scaled
+NL NT 1 0.0024364096 6.903e-06 
+NL_ NT 1 0.0017228 4.88116e-06  ; scaled
+NL NT_ 1 0.0017228 4.88116e-06  ; scaled
+NL_ NT_ 1 0.0012182 3.4515e-06  ; scaled
+NR O 1 0.0023475616 2.08033e-06 
+NR_ O 1 0.00165998 1.47102e-06  ; scaled
+NR O_ 1 0.00165998 1.47102e-06  ; scaled
+NR_ O_ 1 0.00117378 1.04017e-06  ; scaled
+NR OM 1 0.0023475616 3.389281e-06 
+NR_ OM 1 0.00165998 2.39658e-06  ; scaled
+NR OM_ 1 0.00165998 2.39658e-06  ; scaled
+NR_ OM_ 1 0.00117378 1.69464e-06  ; scaled
+NR OA 1 0.0023475616 2.258907e-06 
+NR_ OA 1 0.00165998 1.59729e-06  ; scaled
+NR OA_ 1 0.00165998 1.59729e-06  ; scaled
+NR_ OA_ 1 0.00117378 1.12945e-06  ; scaled
+NR OE 1 0.0023475616 2.258907e-06 
+NR_ OE 1 0.00165998 1.59729e-06  ; scaled
+NR OE_ 1 0.00165998 1.59729e-06  ; scaled
+NR_ OE_ 1 0.00117378 1.12945e-06  ; scaled
+NR OW 1 0.0025252576 2.987943e-06 
+NR_ OW 1 0.00178563 2.11279e-06  ; scaled
+NR OW_ 1 0.00178563 2.11279e-06  ; scaled
+NR_ OW_ 1 0.00126263 1.49397e-06  ; scaled
+NR N 1 0.0024364096 3.577063e-06 
+NR_ N 1 0.0017228 2.52937e-06  ; scaled
+NR N_ 1 0.0017228 2.52937e-06  ; scaled
+NR_ N_ 1 0.0012182 1.78853e-06  ; scaled
+NR NT 1 0.0024364096 4.14225e-06 
+NR_ NT 1 0.0017228 2.92901e-06  ; scaled
+NR NT_ 1 0.0017228 2.92901e-06  ; scaled
+NR_ NT_ 1 0.0012182 2.07113e-06  ; scaled
+NR NL 1 0.0024364096 5.648188e-06 
+NR_ NL 1 0.0017228 3.99387e-06  ; scaled
+NR NL_ 1 0.0017228 3.99387e-06  ; scaled
+NR_ NL_ 1 0.0012182 2.82409e-06  ; scaled
+NZ O 1 0.0023475616 2.42724e-06 
+NZ_ O 1 0.00165998 1.71632e-06  ; scaled
+NZ O_ 1 0.00165998 1.71632e-06  ; scaled
+NZ_ O_ 1 0.00117378 1.21362e-06  ; scaled
+NZ OM 1 0.0023475616 6.590064e-06 
+NZ_ OM 1 0.00165998 4.65988e-06  ; scaled
+NZ OM_ 1 0.00165998 4.65988e-06  ; scaled
+NZ_ OM_ 1 0.00117378 3.29503e-06  ; scaled
+NZ OA 1 0.0023475616 2.635596e-06 
+NZ_ OA 1 0.00165998 1.86365e-06  ; scaled
+NZ OA_ 1 0.00165998 1.86365e-06  ; scaled
+NZ_ OA_ 1 0.00117378 1.3178e-06  ; scaled
+NZ OE 1 0.0023475616 2.635596e-06 
+NZ_ OE 1 0.00165998 1.86365e-06  ; scaled
+NZ OE_ 1 0.00165998 1.86365e-06  ; scaled
+NZ_ OE_ 1 0.00117378 1.3178e-06  ; scaled
+NZ OW 1 0.0025252576 3.486204e-06 
+NZ_ OW 1 0.00178563 2.46512e-06  ; scaled
+NZ OW_ 1 0.00178563 2.46512e-06  ; scaled
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+CChl N 1 0.0025317731 3.070368e-06 
+CChl_ N 1 0.00179023 2.17108e-06  ; scaled
+CChl N_ 1 0.00179023 2.17108e-06  ; scaled
+CChl_ N_ 1 0.00126589 1.53518e-06  ; scaled
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+CChl_ NT 1 0.00179023 2.17108e-06  ; scaled
+CChl NT_ 1 0.00179023 2.17108e-06  ; scaled
+CChl_ NT_ 1 0.00126589 1.53518e-06  ; scaled
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+CChl_ NL 1 0.00179023 2.17108e-06  ; scaled
+CChl NL_ 1 0.00179023 2.17108e-06  ; scaled
+CChl_ NL_ 1 0.00126589 1.53518e-06  ; scaled
+CChl NR 1 0.0025317731 3.070368e-06 
+CChl_ NR 1 0.00179023 2.17108e-06  ; scaled
+CChl NR_ 1 0.00179023 2.17108e-06  ; scaled
+CChl_ NR_ 1 0.00126589 1.53518e-06  ; scaled
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+CChl_ NZ 1 0.00179023 2.17108e-06  ; scaled
+CChl NZ_ 1 0.00179023 2.17108e-06  ; scaled
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+CChl_ NE 1 0.00179023 2.17108e-06  ; scaled
+CChl NE_ 1 0.00179023 2.17108e-06  ; scaled
+CChl_ NE_ 1 0.00126589 1.53518e-06  ; scaled
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+CChl_ C 1 0.00175469 3.16752e-06  ; scaled
+CChl C_ 1 0.00175469 3.16752e-06  ; scaled
+CChl_ C_ 1 0.00124075 2.23978e-06  ; scaled
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+CChl_ CH0 1 0.00177573 2.04278e-05  ; scaled
+CChl CH0_ 1 0.00177573 2.04278e-05  ; scaled
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+CChl_ CH1 1 0.00282535 1.40414e-05  ; scaled
+CChl CH1_ 1 0.00282535 1.40414e-05  ; scaled
+CChl_ CH1_ 1 0.00199782 9.9288e-06  ; scaled
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+CChl CH2_ 1 0.00313436 8.30797e-06  ; scaled
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+CChl_ HC_ 1 0.000235943 1.23984e-07  ; scaled
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+CChl CU1+_ 1 0.000741699 1.02053e-07  ; scaled
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+HChl CH1_ 1 0.000338213 4.56723e-07  ; scaled
+HChl_ CH1_ 1 0.000239153 3.22952e-07  ; scaled
+HChl CH2 1 0.0005306188 3.8216527e-07 
+HChl_ CH2 1 0.000375204 2.70232e-07  ; scaled
+HChl CH2_ 1 0.000375204 2.70232e-07  ; scaled
+HChl_ CH2_ 1 0.000265309 1.91083e-07  ; scaled
+HChl CH3 1 0.000602027 3.3849299e-07 
+HChl_ CH3 1 0.000425697 2.39351e-07  ; scaled
+HChl CH3_ 1 0.000425697 2.39351e-07  ; scaled
+HChl_ CH3_ 1 0.000301013 1.69246e-07  ; scaled
+HChl CH4 1 0.000704872 3.8439479e-07 
+HChl_ CH4 1 0.00049842 2.71808e-07  ; scaled
+HChl CH4_ 1 0.00049842 2.71808e-07  ; scaled
+HChl_ CH4_ 1 0.000352436 1.92197e-07  ; scaled
+HChl CH2r 1 0.0005258296 3.4734548e-07 
+HChl_ CH2r 1 0.000371818 2.4561e-07  ; scaled
+HChl CH2r_ 1 0.000371818 2.4561e-07  ; scaled
+HChl_ CH2r_ 1 0.000262915 1.73673e-07  ; scaled
+HChl CR1 1 0.000455895 2.5495171e-07 
+HChl_ CR1 1 0.000322366 1.80278e-07  ; scaled
+HChl CR1_ 1 0.000322366 1.80278e-07  ; scaled
+HChl_ CR1_ 1 0.000227947 1.27476e-07  ; scaled
+HChl HC 1 5.6488e-05 8.065602e-09 
+HChl_ HC 1 3.9943e-05 5.70324e-09  ; scaled
+HChl HC_ 1 3.9943e-05 5.70324e-09  ; scaled
+HChl_ HC_ 1 2.8244e-05 4.0328e-09  ; scaled
+HChl H 1 0 0 
+HChl_ H 1 0 0  ; scaled
+HChl H_ 1 0 0  ; scaled
+HChl_ H_ 1 0 0  ; scaled
+HChl DUM 1 0 0 
+HChl_ DUM 1 0 0  ; scaled
+HChl DUM_ 1 0 0  ; scaled
+HChl_ DUM_ 1 0 0  ; scaled
+HChl S 1 0.0006135088 2.3711558e-07 
+HChl_ S 1 0.000433816 1.67666e-07  ; scaled
+HChl S_ 1 0.000433816 1.67666e-07  ; scaled
+HChl_ S_ 1 0.000306754 1.18558e-07  ; scaled
+HChl CU1+ 1 0.000125563 4.6944427e-09 
+HChl_ CU1+ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl CU1+_ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl_ CU1+_ 1 6.27815e-05 2.34722e-09  ; scaled
+HChl CU2+ 1 0.000125563 4.6944427e-09 
+HChl_ CU2+ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl CU2+_ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl_ CU2+_ 1 6.27815e-05 2.34722e-09  ; scaled
+HChl FE 1 0 0 
+HChl_ FE 1 0 0  ; scaled
+HChl FE_ 1 0 0  ; scaled
+HChl_ FE_ 1 0 0  ; scaled
+HChl ZN2+ 1 0.000125563 6.3711698e-09 
+HChl_ ZN2+ 1 8.87864e-05 4.5051e-09  ; scaled
+HChl ZN2+_ 1 8.87864e-05 4.5051e-09  ; scaled
+HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09  ; scaled
+HChl MG2+ 1 4.96112e-05 3.8282101e-09 
+HChl_ MG2+ 1 3.50804e-05 2.70695e-09  ; scaled
+HChl MG2+_ 1 3.50804e-05 2.70695e-09  ; scaled
+HChl_ MG2+_ 1 2.48056e-05 1.91411e-09  ; scaled
+HChl CA2+ 1 0.000194638 4.6275572e-08 
+HChl_ CA2+ 1 0.00013763 3.27218e-08  ; scaled
+HChl CA2+_ 1 0.00013763 3.27218e-08  ; scaled
+HChl_ CA2+_ 1 9.7319e-05 2.31378e-08  ; scaled
+HChl P 1 0.000745396 3.0891911e-07 
+HChl_ P 1 0.000527075 2.18439e-07  ; scaled
+HChl P_ 1 0.000527075 2.18439e-07  ; scaled
+HChl_ P_ 1 0.000372698 1.5446e-07  ; scaled
+HChl AR 1 0.000485981 2.0577121e-07 
+HChl_ AR 1 0.00034364 1.45502e-07  ; scaled
+HChl AR_ 1 0.00034364 1.45502e-07  ; scaled
+HChl_ AR_ 1 0.000242991 1.02886e-07  ; scaled
+HChl F 1 0.0002107248 5.7193643e-08 
+HChl_ F 1 0.000149005 4.0442e-08  ; scaled
+HChl F_ 1 0.000149005 4.0442e-08  ; scaled
+HChl_ F_ 1 0.000105362 2.85968e-08  ; scaled
+HChl CL 1 0.0005748268 2.5645991e-07 
+HChl_ CL 1 0.000406464 1.81345e-07  ; scaled
+HChl CL_ 1 0.000406464 1.81345e-07  ; scaled
+HChl_ CL_ 1 0.000287413 1.2823e-07  ; scaled
+HChl BR 1 0.001021082 5.3062481e-07 
+HChl_ BR 1 0.000722014 3.75208e-07  ; scaled
+HChl BR_ 1 0.000722014 3.75208e-07  ; scaled
+HChl_ BR_ 1 0.000510541 2.65312e-07  ; scaled
+HChl CMet 1 0.0005784494 2.885256e-07 
+HChl_ CMet 1 0.000409025 2.04018e-07  ; scaled
+HChl CMet_ 1 0.000409025 2.04018e-07  ; scaled
+HChl_ CMet_ 1 0.000289225 1.44263e-07  ; scaled
+HChl OMet 1 0.0002920184 1.0000035e-07 
+HChl_ OMet 1 0.000206488 7.07109e-08  ; scaled
+HChl OMet_ 1 0.000206488 7.07109e-08  ; scaled
+HChl_ OMet_ 1 0.000146009 5.00002e-08  ; scaled
+HChl NA+ 1 5.212246e-05 9.50823e-09 
+HChl_ NA+ 1 3.68561e-05 6.72333e-09  ; scaled
+HChl NA+_ 1 3.68561e-05 6.72333e-09  ; scaled
+HChl_ NA+_ 1 2.60612e-05 4.75412e-09  ; scaled
+HChl CL- 1 0.00072145 6.7803516e-07 
+HChl_ CL- 1 0.000510142 4.79443e-07  ; scaled
+HChl CL-_ 1 0.000510142 4.79443e-07  ; scaled
+HChl_ CL-_ 1 0.000360725 3.39018e-07  ; scaled
+HChl CChl 1 0.0003622 0.1745e-06 
+HChl_ CChl 1 0.000256114 1.2339e-07  ; scaled
+HChl CChl_ 1 0.000256114 1.2339e-07  ; scaled
+HChl_ CChl_ 1 0.0001811 8.725e-08  ; scaled
+HChl CLChl 1 0.0006493 0.3266e-06 
+HChl_ CLChl 1 0.000459124 2.30941e-07  ; scaled
+HChl CLChl_ 1 0.000459124 2.30941e-07  ; scaled
+HChl_ CLChl_ 1 0.00032465 1.633e-07  ; scaled
+SDmso O 1 0.0048877412 4.6366e-06 
+SDmso_ O 1 0.00345615 3.27857e-06  ; scaled
+SDmso O_ 1 0.00345615 3.27857e-06  ; scaled
+SDmso_ O_ 1 0.00244387 2.3183e-06  ; scaled
+SDmso OM 1 0.0048877412 3.9925763e-06 
+SDmso_ OM 1 0.00345615 2.82318e-06  ; scaled
+SDmso OM_ 1 0.00345615 2.82318e-06  ; scaled
+SDmso_ OM_ 1 0.00244387 1.99629e-06  ; scaled
+SDmso OA 1 0.0048877412 5.10026e-06 
+SDmso_ OA 1 0.00345615 3.60643e-06  ; scaled
+SDmso OA_ 1 0.00345615 3.60643e-06  ; scaled
+SDmso_ OA_ 1 0.00244387 2.55013e-06  ; scaled
+SDmso OE 1 0.0048877412 5.10026e-06 
+SDmso_ OE 1 0.00345615 3.60643e-06  ; scaled
+SDmso OE_ 1 0.00345615 3.60643e-06  ; scaled
+SDmso_ OE_ 1 0.00244387 2.55013e-06  ; scaled
+SDmso OW 1 0.0052577132 7.5252018e-06 
+SDmso_ OW 1 0.00371776 5.32112e-06  ; scaled
+SDmso OW_ 1 0.00371776 5.32112e-06  ; scaled
+SDmso_ OW_ 1 0.00262886 3.7626e-06  ; scaled
+SDmso N 1 0.0050727272 7.0615418e-06 
+SDmso_ N 1 0.00358696 4.99326e-06  ; scaled
+SDmso N_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ N_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso NT 1 0.0050727272 7.0615418e-06 
+SDmso_ NT 1 0.00358696 4.99326e-06  ; scaled
+SDmso NT_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ NT_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso NL 1 0.0050727272 7.0615418e-06 
+SDmso_ NL 1 0.00358696 4.99326e-06  ; scaled
+SDmso NL_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ NL_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso NR 1 0.0050727272 7.0615418e-06 
+SDmso_ NR 1 0.00358696 4.99326e-06  ; scaled
+SDmso NR_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ NR_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso NZ 1 0.0050727272 7.0615418e-06 
+SDmso_ NZ 1 0.00358696 4.99326e-06  ; scaled
+SDmso NZ_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ NZ_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso NE 1 0.0050727272 7.0615418e-06 
+SDmso_ NE 1 0.00358696 4.99326e-06  ; scaled
+SDmso NE_ 1 0.00358696 4.99326e-06  ; scaled
+SDmso_ NE_ 1 0.00253636 3.53077e-06  ; scaled
+SDmso C 1 0.0049720126 1.0302525e-05 
+SDmso_ C 1 0.00351574 7.28499e-06  ; scaled
+SDmso C_ 1 0.00351574 7.28499e-06  ; scaled
+SDmso_ C_ 1 0.00248601 5.15126e-06  ; scaled
+SDmso CH0 1 0.0050316192 6.6442478e-05 
+SDmso_ CH0 1 0.00355789 4.69819e-05  ; scaled
+SDmso CH0_ 1 0.00355789 4.69819e-05  ; scaled
+SDmso_ CH0_ 1 0.00251581 3.32212e-05  ; scaled
+SDmso CH1 1 0.008005783 4.567051e-05 
+SDmso_ CH1 1 0.00566094 3.22939e-05  ; scaled
+SDmso CH1_ 1 0.00566094 3.22939e-05  ; scaled
+SDmso_ CH1_ 1 0.00400289 2.28353e-05  ; scaled
+SDmso CH2 1 0.0088813834 2.7022105e-05 
+SDmso_ CH2 1 0.00628009 1.91075e-05  ; scaled
+SDmso CH2_ 1 0.00628009 1.91075e-05  ; scaled
+SDmso_ CH2_ 1 0.00444069 1.35111e-05  ; scaled
+SDmso CH3 1 0.010076599 2.3934129e-05 
+SDmso_ CH3 1 0.00712523 1.6924e-05  ; scaled
+SDmso CH3_ 1 0.00712523 1.6924e-05  ; scaled
+SDmso_ CH3_ 1 0.0050383 1.19671e-05  ; scaled
+SDmso CH4 1 0.011797996 2.7179749e-05 
+SDmso_ CH4 1 0.00834244 1.9219e-05  ; scaled
+SDmso CH4_ 1 0.00834244 1.9219e-05  ; scaled
+SDmso_ CH4_ 1 0.005899 1.35899e-05  ; scaled
+SDmso CH2r 1 0.0088012228 2.456007e-05 
+SDmso_ CH2r 1 0.0062234 1.73666e-05  ; scaled
+SDmso CH2r_ 1 0.0062234 1.73666e-05  ; scaled
+SDmso_ CH2r_ 1 0.00440061 1.228e-05  ; scaled
+SDmso CR1 1 0.0076306725 1.8027101e-05 
+SDmso_ CR1 1 0.0053957 1.27471e-05  ; scaled
+SDmso CR1_ 1 0.0053957 1.27471e-05  ; scaled
+SDmso_ CR1_ 1 0.00381534 9.01355e-06  ; scaled
+SDmso HC 1 0.000945484 5.703018e-07 
+SDmso_ HC 1 0.000668558 4.03264e-07  ; scaled
+SDmso HC_ 1 0.000668558 4.03264e-07  ; scaled
+SDmso_ HC_ 1 0.000472742 2.85151e-07  ; scaled
+SDmso H 1 0 0 
+SDmso_ H 1 0 0  ; scaled
+SDmso H_ 1 0 0  ; scaled
+SDmso_ H_ 1 0 0  ; scaled
+SDmso DUM 1 0 0 
+SDmso_ DUM 1 0 0  ; scaled
+SDmso DUM_ 1 0 0  ; scaled
+SDmso_ DUM_ 1 0 0  ; scaled
+SDmso S 1 0.010268778 1.6765946e-05 
+SDmso_ S 1 0.00726112 1.18553e-05  ; scaled
+SDmso S_ 1 0.00726112 1.18553e-05  ; scaled
+SDmso_ S_ 1 0.00513439 8.38297e-06  ; scaled
+SDmso CU1+ 1 0.0021016465 3.3193419e-07 
+SDmso_ CU1+ 1 0.00148609 2.34713e-07  ; scaled
+SDmso CU1+_ 1 0.00148609 2.34713e-07  ; scaled
+SDmso_ CU1+_ 1 0.00105082 1.65967e-07  ; scaled
+SDmso CU2+ 1 0.0021016465 3.3193419e-07 
+SDmso_ CU2+ 1 0.00148609 2.34713e-07  ; scaled
+SDmso CU2+_ 1 0.00148609 2.34713e-07  ; scaled
+SDmso_ CU2+_ 1 0.00105082 1.65967e-07  ; scaled
+SDmso FE 1 0 0 
+SDmso_ FE 1 0 0  ; scaled
+SDmso FE_ 1 0 0  ; scaled
+SDmso_ FE_ 1 0 0  ; scaled
+SDmso ZN2+ 1 0.0021016465 4.5049206e-07 
+SDmso_ ZN2+ 1 0.00148609 3.18546e-07  ; scaled
+SDmso ZN2+_ 1 0.00148609 3.18546e-07  ; scaled
+SDmso_ ZN2+_ 1 0.00105082 2.25246e-07  ; scaled
+SDmso MG2+ 1 0.0008303816 2.7068471e-07 
+SDmso_ MG2+ 1 0.000587168 1.91403e-07  ; scaled
+SDmso MG2+_ 1 0.000587168 1.91403e-07  ; scaled
+SDmso_ MG2+_ 1 0.000415191 1.35342e-07  ; scaled
+SDmso CA2+ 1 0.003257809 3.2720486e-06 
+SDmso_ CA2+ 1 0.00230362 2.31369e-06  ; scaled
+SDmso CA2+_ 1 0.00230362 2.31369e-06  ; scaled
+SDmso_ CA2+_ 1 0.0016289 1.63602e-06  ; scaled
+SDmso P 1 0.012476278 2.1843023e-05 
+SDmso_ P 1 0.00882206 1.54453e-05  ; scaled
+SDmso P_ 1 0.00882206 1.54453e-05  ; scaled
+SDmso_ P_ 1 0.00623814 1.09215e-05  ; scaled
+SDmso AR 1 0.0081342455 1.4549651e-05 
+SDmso_ AR 1 0.00575178 1.02882e-05  ; scaled
+SDmso AR_ 1 0.00575178 1.02882e-05  ; scaled
+SDmso_ AR_ 1 0.00406712 7.27483e-06  ; scaled
+SDmso F 1 0.0035270664 4.0440425e-06 
+SDmso_ F 1 0.00249401 2.85957e-06  ; scaled
+SDmso F_ 1 0.00249401 2.85957e-06  ; scaled
+SDmso_ F_ 1 0.00176353 2.02202e-06  ; scaled
+SDmso CL 1 0.0096213274 1.8133743e-05 
+SDmso_ CL 1 0.00680331 1.28225e-05  ; scaled
+SDmso CL_ 1 0.00680331 1.28225e-05  ; scaled
+SDmso_ CL_ 1 0.00481066 9.06687e-06  ; scaled
+SDmso BR 1 0.017090651 3.7519367e-05 
+SDmso_ BR 1 0.0120849 2.65302e-05  ; scaled
+SDmso BR_ 1 0.0120849 2.65302e-05  ; scaled
+SDmso_ BR_ 1 0.00854533 1.87597e-05  ; scaled
+SDmso CMet 1 0.0096819617 2.040104e-05 
+SDmso_ CMet 1 0.00684618 1.44257e-05  ; scaled
+SDmso CMet_ 1 0.00684618 1.44257e-05  ; scaled
+SDmso_ CMet_ 1 0.00484098 1.02005e-05  ; scaled
+SDmso OMet 1 0.0048877412 7.070815e-06 
+SDmso_ OMet 1 0.00345615 4.99982e-06  ; scaled
+SDmso OMet_ 1 0.00345615 4.99982e-06  ; scaled
+SDmso_ OMet_ 1 0.00244387 3.53541e-06  ; scaled
+SDmso NA+ 1 0.00087241453 6.72307e-07 
+SDmso_ NA+ 1 0.00061689 4.75393e-07  ; scaled
+SDmso NA+_ 1 0.00061689 4.75393e-07  ; scaled
+SDmso_ NA+_ 1 0.000436207 3.36153e-07  ; scaled
+SDmso CL- 1 0.012075475 4.7942444e-05 
+SDmso_ CL- 1 0.00853865 3.39004e-05  ; scaled
+SDmso CL-_ 1 0.00853865 3.39004e-05  ; scaled
+SDmso_ CL-_ 1 0.00603774 2.39712e-05  ; scaled
+SDmso CChl 1 0.0052712788 9.3473856e-06 
+SDmso_ CChl 1 0.00372736 6.6096e-06  ; scaled
+SDmso CChl_ 1 0.00372736 6.6096e-06  ; scaled
+SDmso_ CChl_ 1 0.00263564 4.67369e-06  ; scaled
+SDmso CLChl 1 0.0093665606 1.720225e-05 
+SDmso_ CLChl 1 0.00662316 1.21638e-05  ; scaled
+SDmso CLChl_ 1 0.00662316 1.21638e-05  ; scaled
+SDmso_ CLChl_ 1 0.00468328 8.60112e-06  ; scaled
+SDmso HChl 1 0.0006310078 3.0404041e-07 
+SDmso_ HChl 1 0.00044619 2.14989e-07  ; scaled
+SDmso HChl_ 1 0.00044619 2.14989e-07  ; scaled
+SDmso_ HChl_ 1 0.000315504 1.5202e-07  ; scaled
+CDmso O 1 0.004663258 5.162e-06 
+CDmso_ O 1 0.00329742 3.65009e-06  ; scaled
+CDmso O_ 1 0.00329742 3.65009e-06  ; scaled
+CDmso_ O_ 1 0.00233163 2.581e-06  ; scaled
+CDmso OM 1 0.004663258 4.4449982e-06 
+CDmso_ OM 1 0.00329742 3.14309e-06  ; scaled
+CDmso OM_ 1 0.00329742 3.14309e-06  ; scaled
+CDmso_ OM_ 1 0.00233163 2.2225e-06  ; scaled
+CDmso OA 1 0.004663258 5.6782e-06 
+CDmso_ OA 1 0.00329742 4.01509e-06  ; scaled
+CDmso OA_ 1 0.00329742 4.01509e-06  ; scaled
+CDmso_ OA_ 1 0.00233163 2.8391e-06  ; scaled
+CDmso OE 1 0.004663258 5.6782e-06 
+CDmso_ OE 1 0.00329742 4.01509e-06  ; scaled
+CDmso OE_ 1 0.00329742 4.01509e-06  ; scaled
+CDmso_ OE_ 1 0.00233163 2.8391e-06  ; scaled
+CDmso OW 1 0.005016238 8.377926e-06 
+CDmso_ OW 1 0.00354702 5.92409e-06  ; scaled
+CDmso OW_ 1 0.00354702 5.92409e-06  ; scaled
+CDmso_ OW_ 1 0.00250812 4.18896e-06  ; scaled
+CDmso N 1 0.004839748 7.861726e-06 
+CDmso_ N 1 0.00342222 5.55908e-06  ; scaled
+CDmso N_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ N_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso NT 1 0.004839748 7.861726e-06 
+CDmso_ NT 1 0.00342222 5.55908e-06  ; scaled
+CDmso NT_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ NT_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso NL 1 0.004839748 7.861726e-06 
+CDmso_ NL 1 0.00342222 5.55908e-06  ; scaled
+CDmso NL_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ NL_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso NR 1 0.004839748 7.861726e-06 
+CDmso_ NR 1 0.00342222 5.55908e-06  ; scaled
+CDmso NR_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ NR_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso NZ 1 0.004839748 7.861726e-06 
+CDmso_ NZ 1 0.00342222 5.55908e-06  ; scaled
+CDmso NZ_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ NZ_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso NE 1 0.004839748 7.861726e-06 
+CDmso_ NE 1 0.00342222 5.55908e-06  ; scaled
+CDmso NE_ 1 0.00342222 5.55908e-06  ; scaled
+CDmso_ NE_ 1 0.00241987 3.93086e-06  ; scaled
+CDmso C 1 0.004743659 1.1469964e-05 
+CDmso_ C 1 0.00335427 8.11049e-06  ; scaled
+CDmso C_ 1 0.00335427 8.11049e-06  ; scaled
+CDmso_ C_ 1 0.00237183 5.73498e-06  ; scaled
+CDmso CH0 1 0.004800528 7.397146e-05 
+CDmso_ CH0 1 0.00339449 5.23057e-05  ; scaled
+CDmso CH0_ 1 0.00339449 5.23057e-05  ; scaled
+CDmso_ CH0_ 1 0.00240026 3.69857e-05  ; scaled
+CDmso CH1 1 0.007638095 5.08457e-05 
+CDmso_ CH1 1 0.00540095 3.59533e-05  ; scaled
+CDmso CH1_ 1 0.00540095 3.59533e-05  ; scaled
+CDmso_ CH1_ 1 0.00381905 2.54229e-05  ; scaled
+CDmso CH2 1 0.008473481 3.0084136e-05 
+CDmso_ CH2 1 0.00599166 2.12727e-05  ; scaled
+CDmso CH2_ 1 0.00599166 2.12727e-05  ; scaled
+CDmso_ CH2_ 1 0.00423674 1.50421e-05  ; scaled
+CDmso CH3 1 0.0096138025 2.6646244e-05 
+CDmso_ CH3 1 0.00679798 1.88417e-05  ; scaled
+CDmso CH3_ 1 0.00679798 1.88417e-05  ; scaled
+CDmso_ CH3_ 1 0.0048069 1.33231e-05  ; scaled
+CDmso CH4 1 0.01125614 3.0259644e-05 
+CDmso_ CH4 1 0.00795929 2.13968e-05  ; scaled
+CDmso CH4_ 1 0.00795929 2.13968e-05  ; scaled
+CDmso_ CH4_ 1 0.00562807 1.51298e-05  ; scaled
+CDmso CH2r 1 0.008397002 2.7343114e-05 
+CDmso_ CH2r 1 0.00593758 1.93345e-05  ; scaled
+CDmso CH2r_ 1 0.00593758 1.93345e-05  ; scaled
+CDmso_ CH2r_ 1 0.0041985 1.36716e-05  ; scaled
+CDmso CR1 1 0.0072802125 2.0069856e-05 
+CDmso_ CR1 1 0.00514789 1.41915e-05  ; scaled
+CDmso CR1_ 1 0.00514789 1.41915e-05  ; scaled
+CDmso_ CR1_ 1 0.00364011 1.00349e-05  ; scaled
+CDmso HC 1 0.00090206 6.34926e-07 
+CDmso_ HC 1 0.000637853 4.4896e-07  ; scaled
+CDmso HC_ 1 0.000637853 4.4896e-07  ; scaled
+CDmso_ HC_ 1 0.00045103 3.17463e-07  ; scaled
+CDmso H 1 0 0 
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+CDmso H_ 1 0 0  ; scaled
+CDmso_ H_ 1 0 0  ; scaled
+CDmso DUM 1 0 0 
+CDmso_ DUM 1 0 0  ; scaled
+CDmso DUM_ 1 0 0  ; scaled
+CDmso_ DUM_ 1 0 0  ; scaled
+CDmso S 1 0.009797156 1.8665792e-05 
+CDmso_ S 1 0.00692764 1.31987e-05  ; scaled
+CDmso S_ 1 0.00692764 1.31987e-05  ; scaled
+CDmso_ S_ 1 0.00489858 9.3329e-06  ; scaled
+CDmso CU1+ 1 0.0020051225 3.6954758e-07 
+CDmso_ CU1+ 1 0.00141784 2.6131e-07  ; scaled
+CDmso CU1+_ 1 0.00141784 2.6131e-07  ; scaled
+CDmso_ CU1+_ 1 0.00100256 1.84774e-07  ; scaled
+CDmso CU2+ 1 0.0020051225 3.6954758e-07 
+CDmso_ CU2+ 1 0.00141784 2.6131e-07  ; scaled
+CDmso CU2+_ 1 0.00141784 2.6131e-07  ; scaled
+CDmso_ CU2+_ 1 0.00100256 1.84774e-07  ; scaled
+CDmso FE 1 0 0 
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+CDmso FE_ 1 0 0  ; scaled
+CDmso_ FE_ 1 0 0  ; scaled
+CDmso ZN2+ 1 0.0020051225 5.0153992e-07 
+CDmso_ ZN2+ 1 0.00141784 3.54642e-07  ; scaled
+CDmso ZN2+_ 1 0.00141784 3.54642e-07  ; scaled
+CDmso_ ZN2+_ 1 0.00100256 2.5077e-07  ; scaled
+CDmso MG2+ 1 0.000792244 3.0135756e-07 
+CDmso_ MG2+ 1 0.000560201 2.13092e-07  ; scaled
+CDmso MG2+_ 1 0.000560201 2.13092e-07  ; scaled
+CDmso_ MG2+_ 1 0.000396122 1.50679e-07  ; scaled
+CDmso CA2+ 1 0.003108185 3.6428234e-06 
+CDmso_ CA2+ 1 0.00219782 2.57587e-06  ; scaled
+CDmso CA2+_ 1 0.00219782 2.57587e-06  ; scaled
+CDmso_ CA2+_ 1 0.00155409 1.82141e-06  ; scaled
+CDmso P 1 0.01190327 2.4318182e-05 
+CDmso_ P 1 0.00841688 1.71956e-05  ; scaled
+CDmso P_ 1 0.00841688 1.71956e-05  ; scaled
+CDmso_ P_ 1 0.00595164 1.21591e-05  ; scaled
+CDmso AR 1 0.0077606575 1.6198356e-05 
+CDmso_ AR 1 0.00548761 1.1454e-05  ; scaled
+CDmso AR_ 1 0.00548761 1.1454e-05  ; scaled
+CDmso_ AR_ 1 0.00388033 8.09918e-06  ; scaled
+CDmso F 1 0.003365076 4.5022964e-06 
+CDmso_ F 1 0.00237947 3.1836e-06  ; scaled
+CDmso F_ 1 0.00237947 3.1836e-06  ; scaled
+CDmso_ F_ 1 0.00168254 2.25115e-06  ; scaled
+CDmso CL 1 0.009179441 2.0188582e-05 
+CDmso_ CL 1 0.00649084 1.42755e-05  ; scaled
+CDmso CL_ 1 0.00649084 1.42755e-05  ; scaled
+CDmso_ CL_ 1 0.00458972 1.00943e-05  ; scaled
+CDmso BR 1 0.016305715 4.1770904e-05 
+CDmso_ BR 1 0.0115299 2.95365e-05  ; scaled
+CDmso BR_ 1 0.0115299 2.95365e-05  ; scaled
+CDmso_ BR_ 1 0.00815286 2.08855e-05  ; scaled
+CDmso CMet 1 0.0092372905 2.27128e-05 
+CDmso_ CMet 1 0.00653175 1.60604e-05  ; scaled
+CDmso CMet_ 1 0.00653175 1.60604e-05  ; scaled
+CDmso_ CMet_ 1 0.00461865 1.13564e-05  ; scaled
+CDmso OMet 1 0.004663258 7.87205e-06 
+CDmso_ OMet 1 0.00329742 5.56638e-06  ; scaled
+CDmso OMet_ 1 0.00329742 5.56638e-06  ; scaled
+CDmso_ OMet_ 1 0.00233163 3.93603e-06  ; scaled
+CDmso NA+ 1 0.00083234645 7.4849e-07 
+CDmso_ NA+ 1 0.000588558 5.29262e-07  ; scaled
+CDmso NA+_ 1 0.000588558 5.29262e-07  ; scaled
+CDmso_ NA+_ 1 0.000416173 3.74245e-07  ; scaled
+CDmso CL- 1 0.011520875 5.337508e-05 
+CDmso_ CL- 1 0.00814649 3.77419e-05  ; scaled
+CDmso CL-_ 1 0.00814649 3.77419e-05  ; scaled
+CDmso_ CL-_ 1 0.00576044 2.66875e-05  ; scaled
+CDmso CChl 1 0.0050291806 1.0406592e-05 
+CDmso_ CChl 1 0.00355617 7.35857e-06  ; scaled
+CDmso CChl_ 1 0.00355617 7.35857e-06  ; scaled
+CDmso_ CChl_ 1 0.00251459 5.2033e-06  ; scaled
+CDmso CLChl 1 0.0089363751 1.9151536e-05 
+CDmso_ CLChl 1 0.00631897 1.35422e-05  ; scaled
+CDmso CLChl_ 1 0.00631897 1.35422e-05  ; scaled
+CDmso_ CLChl_ 1 0.00446819 9.57577e-06  ; scaled
+CDmso HChl 1 0.000602027 3.3849299e-07 
+CDmso_ HChl 1 0.000425697 2.39351e-07  ; scaled
+CDmso HChl_ 1 0.000425697 2.39351e-07  ; scaled
+CDmso_ HChl_ 1 0.000301013 1.69246e-07  ; scaled
+CDmso SDmso 1 0.010076599 2.3934129e-05 
+CDmso_ SDmso 1 0.00712523 1.6924e-05  ; scaled
+CDmso SDmso_ 1 0.00712523 1.6924e-05  ; scaled
+CDmso_ SDmso_ 1 0.0050383 1.19671e-05  ; scaled
+ODmso O 1 0.0022663291 8.6686e-07 
+ODmso_ O 1 0.00160254 6.12963e-07  ; scaled
+ODmso O_ 1 0.00160254 6.12963e-07  ; scaled
+ODmso_ O_ 1 0.00113316 4.3343e-07  ; scaled
+ODmso OM 1 0.0022663291 7.4645315e-07 
+ODmso_ OM 1 0.00160254 5.27822e-07  ; scaled
+ODmso OM_ 1 0.00160254 5.27822e-07  ; scaled
+ODmso_ OM_ 1 0.00113316 3.73227e-07  ; scaled
+ODmso OA 1 0.0022663291 1.380375e-06 
+ODmso_ OA 1 0.00160254 9.76073e-07  ; scaled
+ODmso OA_ 1 0.00160254 9.76073e-07  ; scaled
+ODmso_ OA_ 1 0.00113316 6.90188e-07  ; scaled
+ODmso OE 1 0.0022663291 9.53546e-07 
+ODmso_ OE 1 0.00160254 6.74259e-07  ; scaled
+ODmso OE_ 1 0.00160254 6.74259e-07  ; scaled
+ODmso_ OE_ 1 0.00113316 4.76773e-07  ; scaled
+ODmso OW 1 0.0024378763 1.825875e-06 
+ODmso_ OW 1 0.00172384 1.29109e-06  ; scaled
+ODmso OW_ 1 0.00172384 1.29109e-06  ; scaled
+ODmso_ OW_ 1 0.00121894 9.12937e-07  ; scaled
+ODmso N 1 0.0023521027 2.185875e-06 
+ODmso_ N 1 0.00166319 1.54565e-06  ; scaled
+ODmso N_ 1 0.00166319 1.54565e-06  ; scaled
+ODmso_ N_ 1 0.00117605 1.09294e-06  ; scaled
+ODmso NT 1 0.0023521027 2.53125e-06 
+ODmso_ NT 1 0.00166319 1.78986e-06  ; scaled
+ODmso NT_ 1 0.00166319 1.78986e-06  ; scaled
+ODmso_ NT_ 1 0.00117605 1.26563e-06  ; scaled
+ODmso NL 1 0.0023521027 3.4515e-06 
+ODmso_ NL 1 0.00166319 2.44058e-06  ; scaled
+ODmso NL_ 1 0.00166319 2.44058e-06  ; scaled
+ODmso_ NL_ 1 0.00117605 1.72575e-06  ; scaled
+ODmso NR 1 0.0023521027 2.071125e-06 
+ODmso_ NR 1 0.00166319 1.46451e-06  ; scaled
+ODmso NR_ 1 0.00166319 1.46451e-06  ; scaled
+ODmso_ NR_ 1 0.00117605 1.03556e-06  ; scaled
+ODmso NZ 1 0.0023521027 2.4165e-06 
+ODmso_ NZ 1 0.00166319 1.70872e-06  ; scaled
+ODmso NZ_ 1 0.00166319 1.70872e-06  ; scaled
+ODmso_ NZ_ 1 0.00117605 1.20825e-06  ; scaled
+ODmso NE 1 0.0023521027 2.232e-06 
+ODmso_ NE 1 0.00166319 1.57826e-06  ; scaled
+ODmso NE_ 1 0.00166319 1.57826e-06  ; scaled
+ODmso_ NE_ 1 0.00117605 1.116e-06  ; scaled
+ODmso C 1 0.0023054038 1.9261629e-06 
+ODmso_ C 1 0.00163017 1.362e-06  ; scaled
+ODmso C_ 1 0.00163017 1.362e-06  ; scaled
+ODmso_ C_ 1 0.0011527 9.63081e-07  ; scaled
+ODmso CH0 1 0.0023330419 1.2422104e-05 
+ODmso_ CH0 1 0.00164971 8.78375e-06  ; scaled
+ODmso CH0_ 1 0.00164971 8.78375e-06  ; scaled
+ODmso_ CH0_ 1 0.00116652 6.21105e-06  ; scaled
+ODmso CH1 1 0.0037120908 8.538571e-06 
+ODmso_ CH1 1 0.00262484 6.03768e-06  ; scaled
+ODmso CH1_ 1 0.00262484 6.03768e-06  ; scaled
+ODmso_ CH1_ 1 0.00185605 4.26929e-06  ; scaled
+ODmso CH2 1 0.0041180858 5.0520601e-06 
+ODmso_ CH2 1 0.00291193 3.57235e-06  ; scaled
+ODmso CH2_ 1 0.00291193 3.57235e-06  ; scaled
+ODmso_ CH2_ 1 0.00205904 2.52603e-06  ; scaled
+ODmso CH3 1 0.0046722786 4.4747313e-06 
+ODmso_ CH3 1 0.0033038 3.16411e-06  ; scaled
+ODmso CH3_ 1 0.0033038 3.16411e-06  ; scaled
+ODmso_ CH3_ 1 0.00233614 2.23737e-06  ; scaled
+ODmso CH4 1 0.0054704496 5.0815333e-06 
+ODmso_ CH4 1 0.00386819 3.59319e-06  ; scaled
+ODmso CH4_ 1 0.00386819 3.59319e-06  ; scaled
+ODmso_ CH4_ 1 0.00273522 2.54077e-06  ; scaled
+ODmso CH2r 1 0.0040809173 4.5917574e-06 
+ODmso_ CH2r 1 0.00288564 3.24686e-06  ; scaled
+ODmso CH2r_ 1 0.00288564 3.24686e-06  ; scaled
+ODmso_ CH2r_ 1 0.00204046 2.29588e-06  ; scaled
+ODmso CR1 1 0.003538161 3.3703517e-06 
+ODmso_ CR1 1 0.00250186 2.3832e-06  ; scaled
+ODmso CR1_ 1 0.00250186 2.3832e-06  ; scaled
+ODmso_ CR1_ 1 0.00176908 1.68518e-06  ; scaled
+ODmso HC 1 0.0004383984 1.0662378e-07 
+ODmso_ HC 1 0.000309994 7.53944e-08  ; scaled
+ODmso HC_ 1 0.000309994 7.53944e-08  ; scaled
+ODmso_ HC_ 1 0.000219199 5.33119e-08  ; scaled
+ODmso H 1 0 0 
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+ODmso DUM 1 0 0 
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+ODmso DUM_ 1 0 0  ; scaled
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+ODmso S 1 0.0047613878 3.1345658e-06 
+ODmso_ S 1 0.00336681 2.21647e-06  ; scaled
+ODmso S_ 1 0.00336681 2.21647e-06  ; scaled
+ODmso_ S_ 1 0.00238069 1.56728e-06  ; scaled
+ODmso CU1+ 1 0.0009744834 2.53125e-07 
+ODmso_ CU1+ 1 0.000689064 1.78986e-07  ; scaled
+ODmso CU1+_ 1 0.000689064 1.78986e-07  ; scaled
+ODmso_ CU1+_ 1 0.000487242 1.26563e-07  ; scaled
+ODmso CU2+ 1 0.0009744834 4.602375e-07 
+ODmso_ CU2+ 1 0.000689064 3.25437e-07  ; scaled
+ODmso CU2+_ 1 0.000689064 3.25437e-07  ; scaled
+ODmso_ CU2+_ 1 0.000487242 2.30119e-07  ; scaled
+ODmso FE 1 0 0 
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+ODmso ZN2+ 1 0.0009744834 1.09305e-07 
+ODmso_ ZN2+ 1 0.000689064 7.72903e-08  ; scaled
+ODmso ZN2+_ 1 0.000689064 7.72903e-08  ; scaled
+ODmso_ ZN2+_ 1 0.000487242 5.46525e-08  ; scaled
+ODmso MG2+ 1 0.00038502816 6.56775e-08 
+ODmso_ MG2+ 1 0.000272256 4.6441e-08  ; scaled
+ODmso MG2+_ 1 0.000272256 4.6441e-08  ; scaled
+ODmso_ MG2+_ 1 0.000192514 3.28388e-08  ; scaled
+ODmso CA2+ 1 0.0015105684 7.939125e-07 
+ODmso_ CA2+ 1 0.00106813 5.61381e-07  ; scaled
+ODmso CA2+_ 1 0.00106813 5.61381e-07  ; scaled
+ODmso_ CA2+_ 1 0.000755284 3.96956e-07  ; scaled
+ODmso P 1 0.0057849528 5.299875e-06 
+ODmso_ P 1 0.00409058 3.74758e-06  ; scaled
+ODmso P_ 1 0.00409058 3.74758e-06  ; scaled
+ODmso_ P_ 1 0.00289248 2.64994e-06  ; scaled
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+ODmso_ AR 1 0.00266696 1.92348e-06  ; scaled
+ODmso AR_ 1 0.00266696 1.92348e-06  ; scaled
+ODmso_ AR_ 1 0.00188583 1.3601e-06  ; scaled
+ODmso F 1 0.0016354166 7.5607529e-07 
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+ODmso F_ 1 0.00115641 5.34626e-07  ; scaled
+ODmso_ F_ 1 0.000817708 3.78038e-07  ; scaled
+ODmso CL 1 0.0044611802 3.3902895e-06 
+ODmso_ CL 1 0.00315453 2.3973e-06  ; scaled
+ODmso CL_ 1 0.00315453 2.3973e-06  ; scaled
+ODmso_ CL_ 1 0.00223059 1.69514e-06  ; scaled
+ODmso BR 1 0.0079245276 7.0146311e-06 
+ODmso_ BR 1 0.00560349 4.96009e-06  ; scaled
+ODmso BR_ 1 0.00560349 4.96009e-06  ; scaled
+ODmso_ BR_ 1 0.00396226 3.50732e-06  ; scaled
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+ODmso_ CMet 1 0.00317441 2.69704e-06  ; scaled
+ODmso CMet_ 1 0.00317441 2.69704e-06  ; scaled
+ODmso_ CMet_ 1 0.00224465 1.90709e-06  ; scaled
+ODmso OMet 1 0.0022663291 1.715625e-06 
+ODmso_ OMet 1 0.00160254 1.21313e-06  ; scaled
+ODmso OMet_ 1 0.00160254 1.21313e-06  ; scaled
+ODmso_ OMet_ 1 0.00113316 8.57812e-07  ; scaled
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+ODmso NA+_ 1 0.000286037 1.15347e-07  ; scaled
+ODmso_ NA+_ 1 0.000202259 8.15625e-08  ; scaled
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+ODmso CL-_ 1 0.00395917 6.33803e-06  ; scaled
+ODmso_ CL-_ 1 0.00279956 4.48167e-06  ; scaled
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+ODmso CChl_ 1 0.00172829 1.23573e-06  ; scaled
+ODmso_ CChl_ 1 0.00122208 8.73795e-07  ; scaled
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+ODmso CLChl_ 1 0.003071 2.27415e-06  ; scaled
+ODmso_ CLChl_ 1 0.00217153 1.60807e-06  ; scaled
+ODmso HChl 1 0.00029258328 5.6843478e-08 
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+ODmso HChl_ 1 0.000206888 4.01944e-08  ; scaled
+ODmso_ HChl_ 1 0.000146292 2.84217e-08  ; scaled
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+ODmso_ SDmso 1 0.00346284 2.84206e-06  ; scaled
+ODmso SDmso_ 1 0.00346284 2.84206e-06  ; scaled
+ODmso_ SDmso_ 1 0.0024486 2.00964e-06  ; scaled
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+ODmso_ CDmso 1 0.0033038 3.16411e-06  ; scaled
+ODmso CDmso_ 1 0.0033038 3.16411e-06  ; scaled
+ODmso_ CDmso_ 1 0.00233614 2.23737e-06  ; scaled
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+CCl4 O_ 1 0.00172495 1.94935e-06  ; scaled
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+CCl4 OM_ 1 0.00172495 1.67859e-06  ; scaled
+CCl4_ OM_ 1 0.00121972 1.18694e-06  ; scaled
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+CCl4_ OA 1 0.00172495 2.14429e-06  ; scaled
+CCl4 OA_ 1 0.00172495 2.14429e-06  ; scaled
+CCl4_ OA_ 1 0.00121972 1.51624e-06  ; scaled
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+CCl4 OE_ 1 0.00172495 2.14429e-06  ; scaled
+CCl4_ OE_ 1 0.00121972 1.51624e-06  ; scaled
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+CCl4 OW_ 1 0.00185552 3.1638e-06  ; scaled
+CCl4_ OW_ 1 0.00131205 2.23714e-06  ; scaled
+CCl4 N 1 0.0025317731 4.1986064e-06 
+CCl4_ N 1 0.00179023 2.96886e-06  ; scaled
+CCl4 N_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ N_ 1 0.00126589 2.0993e-06  ; scaled
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+CCl4_ NT 1 0.00179023 2.96886e-06  ; scaled
+CCl4 NT_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ NT_ 1 0.00126589 2.0993e-06  ; scaled
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+CCl4_ NL 1 0.00179023 2.96886e-06  ; scaled
+CCl4 NL_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ NL_ 1 0.00126589 2.0993e-06  ; scaled
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+CCl4_ NR 1 0.00179023 2.96886e-06  ; scaled
+CCl4 NR_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ NR_ 1 0.00126589 2.0993e-06  ; scaled
+CCl4 NZ 1 0.0025317731 4.1986064e-06 
+CCl4_ NZ 1 0.00179023 2.96886e-06  ; scaled
+CCl4 NZ_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ NZ_ 1 0.00126589 2.0993e-06  ; scaled
+CCl4 NE 1 0.0025317731 4.1986064e-06 
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+CCl4 NE_ 1 0.00179023 2.96886e-06  ; scaled
+CCl4_ NE_ 1 0.00126589 2.0993e-06  ; scaled
+CCl4 C 1 0.002481507 6.1256096e-06 
+CCl4_ C 1 0.00175469 4.33146e-06  ; scaled
+CCl4 C_ 1 0.00175469 4.33146e-06  ; scaled
+CCl4_ C_ 1 0.00124075 3.0628e-06  ; scaled
+CCl4 CH0 1 0.0025112563 3.9504944e-05 
+CCl4_ CH0 1 0.00177573 2.79342e-05  ; scaled
+CCl4 CH0_ 1 0.00177573 2.79342e-05  ; scaled
+CCl4_ CH0_ 1 0.00125563 1.97525e-05  ; scaled
+CCl4 CH1 1 0.0039956468 2.715448e-05 
+CCl4_ CH1 1 0.00282535 1.92011e-05  ; scaled
+CCl4 CH1_ 1 0.00282535 1.92011e-05  ; scaled
+CCl4_ CH1_ 1 0.00199782 1.35772e-05  ; scaled
+CCl4 CH2 1 0.0044326546 1.606663e-05 
+CCl4_ CH2 1 0.00313436 1.13608e-05  ; scaled
+CCl4 CH2_ 1 0.00313436 1.13608e-05  ; scaled
+CCl4_ CH2_ 1 0.00221633 8.03331e-06  ; scaled
+CCl4 CH3 1 0.0050291806 1.4230602e-05 
+CCl4_ CH3 1 0.00355617 1.00626e-05  ; scaled
+CCl4 CH3_ 1 0.00355617 1.00626e-05  ; scaled
+CCl4_ CH3_ 1 0.00251459 7.1153e-06  ; scaled
+CCl4 CH4 1 0.0058883216 1.6160362e-05 
+CCl4_ CH4 1 0.00416367 1.14271e-05  ; scaled
+CCl4 CH4_ 1 0.00416367 1.14271e-05  ; scaled
+CCl4_ CH4_ 1 0.00294416 8.08018e-06  ; scaled
+CCl4 CH2r 1 0.0043926469 1.460277e-05 
+CCl4_ CH2r 1 0.00310607 1.03257e-05  ; scaled
+CCl4 CH2r_ 1 0.00310607 1.03257e-05  ; scaled
+CCl4_ CH2r_ 1 0.00219632 7.30138e-06  ; scaled
+CCl4 CR1 1 0.003808431 1.0718438e-05 
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+SI MG2+_ 1 0.00069361 1.94474e-07  ; scaled
+SI_ MG2+_ 1 0.000490456 1.37514e-07  ; scaled
+SI CA2+ 1 0.00384838 3.3245527e-06 
+SI_ CA2+ 1 0.00272122 2.35081e-06  ; scaled
+SI CA2+_ 1 0.00272122 2.35081e-06  ; scaled
+SI_ CA2+_ 1 0.00192419 1.66228e-06  ; scaled
+SI P 1 0.01473796 2.2193521e-05 
+SI_ P 1 0.0104213 1.56932e-05  ; scaled
+SI P_ 1 0.0104213 1.56932e-05  ; scaled
+SI_ P_ 1 0.00736898 1.10968e-05  ; scaled
+SI AR 1 0.00960881 1.4783118e-05 
+SI_ AR 1 0.00679445 1.04532e-05  ; scaled
+SI AR_ 1 0.00679445 1.04532e-05  ; scaled
+SI_ AR_ 1 0.00480441 7.39156e-06  ; scaled
+SI F 1 0.004166448 5.780397e-06 
+SI_ F 1 0.00294612 4.08736e-06  ; scaled
+SI F_ 1 0.00294612 4.08736e-06  ; scaled
+SI_ F_ 1 0.00208322 2.8902e-06  ; scaled
+SI CL 1 0.011365468 1.8424721e-05 
+SI_ CL 1 0.0080366 1.30282e-05  ; scaled
+SI CL_ 1 0.0080366 1.30282e-05  ; scaled
+SI_ CL_ 1 0.00568273 9.21236e-06  ; scaled
+SI BR 1 0.02018882 3.8121412e-05 
+SI_ BR 1 0.0142757 2.69559e-05  ; scaled
+SI BR_ 1 0.0142757 2.69559e-05  ; scaled
+SI_ BR_ 1 0.0100944 1.90607e-05  ; scaled
+SI CMet 1 0.011437094 2.07284e-05 
+SI_ CMet 1 0.00808725 1.46572e-05  ; scaled
+SI CMet_ 1 0.00808725 1.46572e-05  ; scaled
+SI_ CMet_ 1 0.00571855 1.03642e-05  ; scaled
+SI OMet 1 0.005773784 7.184275e-06 
+SI_ OMet 1 0.00408268 5.08005e-06  ; scaled
+SI OMet_ 1 0.00408268 5.08005e-06  ; scaled
+SI_ OMet_ 1 0.00288689 3.59214e-06  ; scaled
+SI NA+ 1 0.0010305646 6.83095e-07 
+SI_ NA+ 1 0.000728719 4.83021e-07  ; scaled
+SI NA+_ 1 0.000728719 4.83021e-07  ; scaled
+SI_ NA+_ 1 0.000515282 3.41548e-07  ; scaled
+SI CL- 1 0.0142645 4.871174e-05 
+SI_ CL- 1 0.0100865 3.44444e-05  ; scaled
+SI CL-_ 1 0.0100865 3.44444e-05  ; scaled
+SI_ CL-_ 1 0.00713225 2.43559e-05  ; scaled
+SI CChl 1 0.0062268488 9.497376e-06 
+SI_ CChl 1 0.00440305 6.71566e-06  ; scaled
+SI CChl_ 1 0.00440305 6.71566e-06  ; scaled
+SI_ CChl_ 1 0.00311342 4.74869e-06  ; scaled
+SI CLChl 1 0.011064517 1.7478281e-05 
+SI_ CLChl 1 0.0078238 1.2359e-05  ; scaled
+SI CLChl_ 1 0.0078238 1.2359e-05  ; scaled
+SI_ CLChl_ 1 0.00553226 8.73914e-06  ; scaled
+SI HChl 1 0.000745396 3.0891911e-07 
+SI_ HChl 1 0.000527075 2.18439e-07  ; scaled
+SI HChl_ 1 0.000527075 2.18439e-07  ; scaled
+SI_ HChl_ 1 0.000372698 1.5446e-07  ; scaled
+SI SDmso 1 0.012476278 2.1843023e-05 
+SI_ SDmso 1 0.00882206 1.54453e-05  ; scaled
+SI SDmso_ 1 0.00882206 1.54453e-05  ; scaled
+SI_ SDmso_ 1 0.00623814 1.09215e-05  ; scaled
+SI CDmso 1 0.01190327 2.4318182e-05 
+SI_ CDmso 1 0.00841688 1.71956e-05  ; scaled
+SI CDmso_ 1 0.00841688 1.71956e-05  ; scaled
+SI_ CDmso_ 1 0.00595164 1.21591e-05  ; scaled
+SI ODmso 1 0.0057849528 5.299875e-06 
+SI_ ODmso 1 0.00409058 3.74758e-06  ; scaled
+SI ODmso_ 1 0.00409058 3.74758e-06  ; scaled
+SI_ ODmso_ 1 0.00289248 2.64994e-06  ; scaled
+SI CCl4 1 0.0062268488 1.2987285e-05 
+SI_ CCl4 1 0.00440305 9.1834e-06  ; scaled
+SI CCl4_ 1 0.00440305 9.1834e-06  ; scaled
+SI_ CCl4_ 1 0.00311342 6.49364e-06  ; scaled
+SI CLCl4 1 0.010586201 1.6833345e-05 
+SI_ CLCl4 1 0.00748557 1.1903e-05  ; scaled
+SI CLCl4_ 1 0.00748557 1.1903e-05  ; scaled
+SI_ CLCl4_ 1 0.0052931 8.41667e-06  ; scaled
+SI FTFE 1 0.004166448 4.711e-06 
+SI_ FTFE 1 0.00294612 3.33118e-06  ; scaled
+SI FTFE_ 1 0.00294612 3.33118e-06  ; scaled
+SI_ FTFE_ 1 0.00208322 2.3555e-06  ; scaled
+SI CTFE 1 0.005873332 8.654107e-06 
+SI_ CTFE 1 0.00415307 6.11938e-06  ; scaled
+SI CTFE_ 1 0.00415307 6.11938e-06  ; scaled
+SI_ CTFE_ 1 0.00293667 4.32705e-06  ; scaled
+SI CHTFE 1 0.010232806 2.3917747e-05 
+SI_ CHTFE 1 0.00723569 1.69124e-05  ; scaled
+SI CHTFE_ 1 0.00723569 1.69124e-05  ; scaled
+SI_ CHTFE_ 1 0.0051164 1.19589e-05  ; scaled
+SI OTFE 1 0.005773784 5.780397e-06 
+SI_ OTFE 1 0.00408268 4.08736e-06  ; scaled
+SI OTFE_ 1 0.00408268 4.08736e-06  ; scaled
+SI_ OTFE_ 1 0.00288689 2.8902e-06  ; scaled
+SI CUrea 1 0.0084865884 1.736663e-05 
+SI_ CUrea 1 0.00600092 1.22801e-05  ; scaled
+SI CUrea_ 1 0.00600092 1.22801e-05  ; scaled
+SI_ CUrea_ 1 0.00424329 8.68331e-06  ; scaled
+SI OUrea 1 0.005902468 5.9400999e-06 
+SI_ OUrea 1 0.00417368 4.20028e-06  ; scaled
+SI OUrea_ 1 0.00417368 4.20028e-06  ; scaled
+SI_ OUrea_ 1 0.00295123 2.97005e-06  ; scaled
+SI NUrea 1 0.0070294242 9.3640547e-06 
+SI_ NUrea 1 0.00497055 6.62139e-06  ; scaled
+SI NUrea_ 1 0.00497055 6.62139e-06  ; scaled
+SI_ NUrea_ 1 0.00351471 4.68203e-06  ; scaled
+
+[ pairtypes ] 
+; i    j func          c6           c12
+O O 1 0.0022619536 7.4149321e-07 
+O_ O 1 0.00159944 5.24315e-07  ; scaled
+O O_ 1 0.00159944 5.24315e-07  ; scaled
+O_ O_ 1 0.00113098 3.70747e-07  ; scaled
+OM O 1 0.0022619536 7.4149321e-07 
+OM_ O 1 0.00159944 5.24315e-07  ; scaled
+OM O_ 1 0.00159944 5.24315e-07  ; scaled
+OM_ O_ 1 0.00113098 3.70747e-07  ; scaled
+OM OM 1 0.0022619536 7.4149321e-07 
+OM_ OM 1 0.00159944 5.24315e-07  ; scaled
+OM OM_ 1 0.00159944 5.24315e-07  ; scaled
+OM_ OM_ 1 0.00113098 3.70747e-07  ; scaled
+OA O 1 0.0022619536 9.687375e-07 
+OA_ O 1 0.00159944 6.85001e-07  ; scaled
+OA O_ 1 0.00159944 6.85001e-07  ; scaled
+OA_ O_ 1 0.00113098 4.84369e-07  ; scaled
+OA OM 1 0.0022619536 9.687375e-07 
+OA_ OM 1 0.00159944 6.85001e-07  ; scaled
+OA OM_ 1 0.00159944 6.85001e-07  ; scaled
+OA_ OM_ 1 0.00113098 4.84369e-07  ; scaled
+OA OA 1 0.0022619536 1.265625e-06 
+OA_ OA 1 0.00159944 8.94932e-07  ; scaled
+OA OA_ 1 0.00159944 8.94932e-07  ; scaled
+OA_ OA_ 1 0.00113098 6.32813e-07  ; scaled
+OE O 1 0.0022619536 9.687375e-07 
+OE_ O 1 0.00159944 6.85001e-07  ; scaled
+OE O_ 1 0.00159944 6.85001e-07  ; scaled
+OE_ O_ 1 0.00113098 4.84369e-07  ; scaled
+OE OM 1 0.0022619536 9.687375e-07 
+OE_ OM 1 0.00159944 6.85001e-07  ; scaled
+OE OM_ 1 0.00159944 6.85001e-07  ; scaled
+OE_ OM_ 1 0.00113098 4.84369e-07  ; scaled
+OE OA 1 0.0022619536 1.265625e-06 
+OE_ OA 1 0.00159944 8.94932e-07  ; scaled
+OE OA_ 1 0.00159944 8.94932e-07  ; scaled
+OE_ OA_ 1 0.00113098 6.32813e-07  ; scaled
+OE OE 1 0.0022619536 1.265625e-06 
+OE_ OE 1 0.00159944 8.94932e-07  ; scaled
+OE OE_ 1 0.00159944 8.94932e-07  ; scaled
+OE_ OE_ 1 0.00113098 6.32813e-07  ; scaled
+OW O 1 0.0024331696 1.3975653e-06 
+OW_ O 1 0.00172051 9.88228e-07  ; scaled
+OW O_ 1 0.00172051 9.88228e-07  ; scaled
+OW_ O_ 1 0.00121658 6.98783e-07  ; scaled
+OW OM 1 0.0024331696 1.3975653e-06 
+OW_ OM 1 0.00172051 9.88228e-07  ; scaled
+OW OM_ 1 0.00172051 9.88228e-07  ; scaled
+OW_ OM_ 1 0.00121658 6.98783e-07  ; scaled
+OW OA 1 0.0024331696 1.825875e-06 
+OW_ OA 1 0.00172051 1.29109e-06  ; scaled
+OW OA_ 1 0.00172051 1.29109e-06  ; scaled
+OW_ OA_ 1 0.00121658 9.12937e-07  ; scaled
+OW OE 1 0.0024331696 1.825875e-06 
+OW_ OE 1 0.00172051 1.29109e-06  ; scaled
+OW OE_ 1 0.00172051 1.29109e-06  ; scaled
+OW_ OE_ 1 0.00121658 9.12937e-07  ; scaled
+OW OW 1 0.0026173456 2.634129e-06 
+OW_ OW 1 0.00185074 1.86261e-06  ; scaled
+OW OW_ 1 0.00185074 1.86261e-06  ; scaled
+OW_ OW_ 1 0.00130867 1.31706e-06  ; scaled
+N O 1 0.0023475616 1.1202911e-06 
+N_ O 1 0.00165998 7.92165e-07  ; scaled
+N O_ 1 0.00165998 7.92165e-07  ; scaled
+N_ O_ 1 0.00117378 5.60146e-07  ; scaled
+N OM 1 0.0023475616 1.1202911e-06 
+N_ OM 1 0.00165998 7.92165e-07  ; scaled
+N OM_ 1 0.00165998 7.92165e-07  ; scaled
+N_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+N OA 1 0.0023475616 1.463625e-06 
+N_ OA 1 0.00165998 1.03494e-06  ; scaled
+N OA_ 1 0.00165998 1.03494e-06  ; scaled
+N_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+N OE 1 0.0023475616 1.463625e-06 
+N_ OE 1 0.00165998 1.03494e-06  ; scaled
+N OE_ 1 0.00165998 1.03494e-06  ; scaled
+N_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+N OW 1 0.0025252576 2.111523e-06 
+N_ OW 1 0.00178563 1.49307e-06  ; scaled
+N OW_ 1 0.00178563 1.49307e-06  ; scaled
+N_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+N N 1 0.0024364096 1.692601e-06 
+N_ N 1 0.0017228 1.19685e-06  ; scaled
+N N_ 1 0.0017228 1.19685e-06  ; scaled
+N_ N_ 1 0.0012182 8.463e-07  ; scaled
+NT O 1 0.0023475616 1.1202911e-06 
+NT_ O 1 0.00165998 7.92165e-07  ; scaled
+NT O_ 1 0.00165998 7.92165e-07  ; scaled
+NT_ O_ 1 0.00117378 5.60146e-07  ; scaled
+NT OM 1 0.0023475616 1.1202911e-06 
+NT_ OM 1 0.00165998 7.92165e-07  ; scaled
+NT OM_ 1 0.00165998 7.92165e-07  ; scaled
+NT_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+NT OA 1 0.0023475616 1.463625e-06 
+NT_ OA 1 0.00165998 1.03494e-06  ; scaled
+NT OA_ 1 0.00165998 1.03494e-06  ; scaled
+NT_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+NT OE 1 0.0023475616 1.463625e-06 
+NT_ OE 1 0.00165998 1.03494e-06  ; scaled
+NT OE_ 1 0.00165998 1.03494e-06  ; scaled
+NT_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+NT OW 1 0.0025252576 2.111523e-06 
+NT_ OW 1 0.00178563 1.49307e-06  ; scaled
+NT OW_ 1 0.00178563 1.49307e-06  ; scaled
+NT_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+NT N 1 0.0024364096 1.692601e-06 
+NT_ N 1 0.0017228 1.19685e-06  ; scaled
+NT N_ 1 0.0017228 1.19685e-06  ; scaled
+NT_ N_ 1 0.0012182 8.463e-07  ; scaled
+NT NT 1 0.0024364096 1.692601e-06 
+NT_ NT 1 0.0017228 1.19685e-06  ; scaled
+NT NT_ 1 0.0017228 1.19685e-06  ; scaled
+NT_ NT_ 1 0.0012182 8.463e-07  ; scaled
+NL O 1 0.0023475616 1.1202911e-06 
+NL_ O 1 0.00165998 7.92165e-07  ; scaled
+NL O_ 1 0.00165998 7.92165e-07  ; scaled
+NL_ O_ 1 0.00117378 5.60146e-07  ; scaled
+NL OM 1 0.0023475616 1.1202911e-06 
+NL_ OM 1 0.00165998 7.92165e-07  ; scaled
+NL OM_ 1 0.00165998 7.92165e-07  ; scaled
+NL_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+NL OA 1 0.0023475616 1.463625e-06 
+NL_ OA 1 0.00165998 1.03494e-06  ; scaled
+NL OA_ 1 0.00165998 1.03494e-06  ; scaled
+NL_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+NL OE 1 0.0023475616 1.463625e-06 
+NL_ OE 1 0.00165998 1.03494e-06  ; scaled
+NL OE_ 1 0.00165998 1.03494e-06  ; scaled
+NL_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+NL OW 1 0.0025252576 2.111523e-06 
+NL_ OW 1 0.00178563 1.49307e-06  ; scaled
+NL OW_ 1 0.00178563 1.49307e-06  ; scaled
+NL_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+NL N 1 0.0024364096 1.692601e-06 
+NL_ N 1 0.0017228 1.19685e-06  ; scaled
+NL N_ 1 0.0017228 1.19685e-06  ; scaled
+NL_ N_ 1 0.0012182 8.463e-07  ; scaled
+NL NT 1 0.0024364096 1.692601e-06 
+NL_ NT 1 0.0017228 1.19685e-06  ; scaled
+NL NT_ 1 0.0017228 1.19685e-06  ; scaled
+NL_ NT_ 1 0.0012182 8.463e-07  ; scaled
+NL NL 1 0.0024364096 1.692601e-06 
+NL_ NL 1 0.0017228 1.19685e-06  ; scaled
+NL NL_ 1 0.0017228 1.19685e-06  ; scaled
+NL_ NL_ 1 0.0012182 8.463e-07  ; scaled
+NR O 1 0.0023475616 1.1202911e-06 
+NR_ O 1 0.00165998 7.92165e-07  ; scaled
+NR O_ 1 0.00165998 7.92165e-07  ; scaled
+NR_ O_ 1 0.00117378 5.60146e-07  ; scaled
+NR OM 1 0.0023475616 1.1202911e-06 
+NR_ OM 1 0.00165998 7.92165e-07  ; scaled
+NR OM_ 1 0.00165998 7.92165e-07  ; scaled
+NR_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+NR OA 1 0.0023475616 1.463625e-06 
+NR_ OA 1 0.00165998 1.03494e-06  ; scaled
+NR OA_ 1 0.00165998 1.03494e-06  ; scaled
+NR_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+NR OE 1 0.0023475616 1.463625e-06 
+NR_ OE 1 0.00165998 1.03494e-06  ; scaled
+NR OE_ 1 0.00165998 1.03494e-06  ; scaled
+NR_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+NR OW 1 0.0025252576 2.111523e-06 
+NR_ OW 1 0.00178563 1.49307e-06  ; scaled
+NR OW_ 1 0.00178563 1.49307e-06  ; scaled
+NR_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+NR N 1 0.0024364096 1.692601e-06 
+NR_ N 1 0.0017228 1.19685e-06  ; scaled
+NR N_ 1 0.0017228 1.19685e-06  ; scaled
+NR_ N_ 1 0.0012182 8.463e-07  ; scaled
+NR NT 1 0.0024364096 1.692601e-06 
+NR_ NT 1 0.0017228 1.19685e-06  ; scaled
+NR NT_ 1 0.0017228 1.19685e-06  ; scaled
+NR_ NT_ 1 0.0012182 8.463e-07  ; scaled
+NR NL 1 0.0024364096 1.692601e-06 
+NR_ NL 1 0.0017228 1.19685e-06  ; scaled
+NR NL_ 1 0.0017228 1.19685e-06  ; scaled
+NR_ NL_ 1 0.0012182 8.463e-07  ; scaled
+NR NR 1 0.0024364096 1.692601e-06 
+NR_ NR 1 0.0017228 1.19685e-06  ; scaled
+NR NR_ 1 0.0017228 1.19685e-06  ; scaled
+NR_ NR_ 1 0.0012182 8.463e-07  ; scaled
+NZ O 1 0.0023475616 1.1202911e-06 
+NZ_ O 1 0.00165998 7.92165e-07  ; scaled
+NZ O_ 1 0.00165998 7.92165e-07  ; scaled
+NZ_ O_ 1 0.00117378 5.60146e-07  ; scaled
+NZ OM 1 0.0023475616 1.1202911e-06 
+NZ_ OM 1 0.00165998 7.92165e-07  ; scaled
+NZ OM_ 1 0.00165998 7.92165e-07  ; scaled
+NZ_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+NZ OA 1 0.0023475616 1.463625e-06 
+NZ_ OA 1 0.00165998 1.03494e-06  ; scaled
+NZ OA_ 1 0.00165998 1.03494e-06  ; scaled
+NZ_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+NZ OE 1 0.0023475616 1.463625e-06 
+NZ_ OE 1 0.00165998 1.03494e-06  ; scaled
+NZ OE_ 1 0.00165998 1.03494e-06  ; scaled
+NZ_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+NZ OW 1 0.0025252576 2.111523e-06 
+NZ_ OW 1 0.00178563 1.49307e-06  ; scaled
+NZ OW_ 1 0.00178563 1.49307e-06  ; scaled
+NZ_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+NZ N 1 0.0024364096 1.692601e-06 
+NZ_ N 1 0.0017228 1.19685e-06  ; scaled
+NZ N_ 1 0.0017228 1.19685e-06  ; scaled
+NZ_ N_ 1 0.0012182 8.463e-07  ; scaled
+NZ NT 1 0.0024364096 1.692601e-06 
+NZ_ NT 1 0.0017228 1.19685e-06  ; scaled
+NZ NT_ 1 0.0017228 1.19685e-06  ; scaled
+NZ_ NT_ 1 0.0012182 8.463e-07  ; scaled
+NZ NL 1 0.0024364096 1.692601e-06 
+NZ_ NL 1 0.0017228 1.19685e-06  ; scaled
+NZ NL_ 1 0.0017228 1.19685e-06  ; scaled
+NZ_ NL_ 1 0.0012182 8.463e-07  ; scaled
+NZ NR 1 0.0024364096 1.692601e-06 
+NZ_ NR 1 0.0017228 1.19685e-06  ; scaled
+NZ NR_ 1 0.0017228 1.19685e-06  ; scaled
+NZ_ NR_ 1 0.0012182 8.463e-07  ; scaled
+NZ NZ 1 0.0024364096 1.692601e-06 
+NZ_ NZ 1 0.0017228 1.19685e-06  ; scaled
+NZ NZ_ 1 0.0017228 1.19685e-06  ; scaled
+NZ_ NZ_ 1 0.0012182 8.463e-07  ; scaled
+NE O 1 0.0023475616 1.1202911e-06 
+NE_ O 1 0.00165998 7.92165e-07  ; scaled
+NE O_ 1 0.00165998 7.92165e-07  ; scaled
+NE_ O_ 1 0.00117378 5.60146e-07  ; scaled
+NE OM 1 0.0023475616 1.1202911e-06 
+NE_ OM 1 0.00165998 7.92165e-07  ; scaled
+NE OM_ 1 0.00165998 7.92165e-07  ; scaled
+NE_ OM_ 1 0.00117378 5.60146e-07  ; scaled
+NE OA 1 0.0023475616 1.463625e-06 
+NE_ OA 1 0.00165998 1.03494e-06  ; scaled
+NE OA_ 1 0.00165998 1.03494e-06  ; scaled
+NE_ OA_ 1 0.00117378 7.31812e-07  ; scaled
+NE OE 1 0.0023475616 1.463625e-06 
+NE_ OE 1 0.00165998 1.03494e-06  ; scaled
+NE OE_ 1 0.00165998 1.03494e-06  ; scaled
+NE_ OE_ 1 0.00117378 7.31812e-07  ; scaled
+NE OW 1 0.0025252576 2.111523e-06 
+NE_ OW 1 0.00178563 1.49307e-06  ; scaled
+NE OW_ 1 0.00178563 1.49307e-06  ; scaled
+NE_ OW_ 1 0.00126263 1.05576e-06  ; scaled
+NE N 1 0.0024364096 1.692601e-06 
+NE_ N 1 0.0017228 1.19685e-06  ; scaled
+NE N_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ N_ 1 0.0012182 8.463e-07  ; scaled
+NE NT 1 0.0024364096 1.692601e-06 
+NE_ NT 1 0.0017228 1.19685e-06  ; scaled
+NE NT_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ NT_ 1 0.0012182 8.463e-07  ; scaled
+NE NL 1 0.0024364096 1.692601e-06 
+NE_ NL 1 0.0017228 1.19685e-06  ; scaled
+NE NL_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ NL_ 1 0.0012182 8.463e-07  ; scaled
+NE NR 1 0.0024364096 1.692601e-06 
+NE_ NR 1 0.0017228 1.19685e-06  ; scaled
+NE NR_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ NR_ 1 0.0012182 8.463e-07  ; scaled
+NE NZ 1 0.0024364096 1.692601e-06 
+NE_ NZ 1 0.0017228 1.19685e-06  ; scaled
+NE NZ_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ NZ_ 1 0.0012182 8.463e-07  ; scaled
+NE NE 1 0.0024364096 1.692601e-06 
+NE_ NE 1 0.0017228 1.19685e-06  ; scaled
+NE NE_ 1 0.0017228 1.19685e-06  ; scaled
+NE_ NE_ 1 0.0012182 8.463e-07  ; scaled
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+CLChl CChl 1 0.0046754 7.4813e-06 
+CLChl_ CChl 1 0.00330601 5.29008e-06  ; scaled
+CLChl CChl_ 1 0.00330601 5.29008e-06  ; scaled
+CLChl_ CChl_ 1 0.0023377 3.74065e-06  ; scaled
+CLChl CLChl 1 0.0083066819 1.3764842e-05 
+CLChl_ CLChl 1 0.00587371 9.73321e-06  ; scaled
+CLChl CLChl_ 1 0.00587371 9.73321e-06  ; scaled
+CLChl_ CLChl_ 1 0.00415334 6.88242e-06  ; scaled
+HChl O 1 0.0002920184 5.6465771e-08 
+HChl_ O 1 0.000206488 3.99273e-08  ; scaled
+HChl O_ 1 0.000206488 3.99273e-08  ; scaled
+HChl_ O_ 1 0.000146009 2.82329e-08  ; scaled
+HChl OM 1 0.0002920184 5.6465771e-08 
+HChl_ OM 1 0.000206488 3.99273e-08  ; scaled
+HChl OM_ 1 0.000206488 3.99273e-08  ; scaled
+HChl_ OM_ 1 0.000146009 2.82329e-08  ; scaled
+HChl OA 1 0.0002920184 7.377075e-08 
+HChl_ OA 1 0.000206488 5.21638e-08  ; scaled
+HChl OA_ 1 0.000206488 5.21638e-08  ; scaled
+HChl_ OA_ 1 0.000146009 3.68854e-08  ; scaled
+HChl OE 1 0.0002920184 7.377075e-08 
+HChl_ OE 1 0.000206488 5.21638e-08  ; scaled
+HChl OE_ 1 0.000206488 5.21638e-08  ; scaled
+HChl_ OE_ 1 0.000146009 3.68854e-08  ; scaled
+HChl OW 1 0.0003141224 1.064266e-07 
+HChl_ OW 1 0.000222118 7.5255e-08  ; scaled
+HChl OW_ 1 0.000222118 7.5255e-08  ; scaled
+HChl_ OW_ 1 0.000157061 5.32133e-08  ; scaled
+HChl N 1 0.0003030704 8.5311774e-08 
+HChl_ N 1 0.000214303 6.03245e-08  ; scaled
+HChl N_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ N_ 1 0.000151535 4.26559e-08  ; scaled
+HChl NT 1 0.0003030704 8.5311774e-08 
+HChl_ NT 1 0.000214303 6.03245e-08  ; scaled
+HChl NT_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ NT_ 1 0.000151535 4.26559e-08  ; scaled
+HChl NL 1 0.0003030704 8.5311774e-08 
+HChl_ NL 1 0.000214303 6.03245e-08  ; scaled
+HChl NL_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ NL_ 1 0.000151535 4.26559e-08  ; scaled
+HChl NR 1 0.0003030704 8.5311774e-08 
+HChl_ NR 1 0.000214303 6.03245e-08  ; scaled
+HChl NR_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ NR_ 1 0.000151535 4.26559e-08  ; scaled
+HChl NZ 1 0.0003030704 8.5311774e-08 
+HChl_ NZ 1 0.000214303 6.03245e-08  ; scaled
+HChl NZ_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ NZ_ 1 0.000151535 4.26559e-08  ; scaled
+HChl NE 1 0.0003030704 8.5311774e-08 
+HChl_ NE 1 0.000214303 6.03245e-08  ; scaled
+HChl NE_ 1 0.000214303 6.03245e-08  ; scaled
+HChl_ NE_ 1 0.000151535 4.26559e-08  ; scaled
+HChl C 1 0.0002970532 1.2045944e-07 
+HChl_ C 1 0.000210048 8.51777e-08  ; scaled
+HChl C_ 1 0.000210048 8.51777e-08  ; scaled
+HChl_ C_ 1 0.000148527 6.02297e-08  ; scaled
+HChl CH0 1 0.0002970532 1.2045944e-07 
+HChl_ CH0 1 0.000210048 8.51777e-08  ; scaled
+HChl CH0_ 1 0.000210048 8.51777e-08  ; scaled
+HChl_ CH0_ 1 0.000148527 6.02297e-08  ; scaled
+HChl CH1 1 0.0003313144 1.2675454e-07 
+HChl_ CH1 1 0.000234275 8.9629e-08  ; scaled
+HChl CH1_ 1 0.000234275 8.9629e-08  ; scaled
+HChl_ CH1_ 1 0.000165657 6.33773e-08  ; scaled
+HChl CH2 1 0.0004220022 1.4279371e-07 
+HChl_ CH2 1 0.000298401 1.0097e-07  ; scaled
+HChl CH2_ 1 0.000298401 1.0097e-07  ; scaled
+HChl_ CH2_ 1 0.000211001 7.13969e-08  ; scaled
+HChl CH3 1 0.0005082692 1.6103545e-07 
+HChl_ CH3 1 0.000359401 1.13869e-07  ; scaled
+HChl CH3_ 1 0.000359401 1.13869e-07  ; scaled
+HChl_ CH3_ 1 0.000254135 8.05177e-08  ; scaled
+HChl CH4 1 0.000704872 3.8439479e-07 
+HChl_ CH4 1 0.00049842 2.71808e-07  ; scaled
+HChl CH4_ 1 0.00049842 2.71808e-07  ; scaled
+HChl_ CH4_ 1 0.000352436 1.92197e-07  ; scaled
+HChl CH2r 1 0.0004220022 1.4279371e-07 
+HChl_ CH2r 1 0.000298401 1.0097e-07  ; scaled
+HChl CH2r_ 1 0.000298401 1.0097e-07  ; scaled
+HChl_ CH2r_ 1 0.000211001 7.13969e-08  ; scaled
+HChl CR1 1 0.000456509 1.8924656e-07 
+HChl_ CR1 1 0.000322801 1.33818e-07  ; scaled
+HChl CR1_ 1 0.000322801 1.33818e-07  ; scaled
+HChl_ CR1_ 1 0.000228255 9.46233e-08  ; scaled
+HChl HC 1 5.6488e-05 8.065602e-09 
+HChl_ HC 1 3.9943e-05 5.70324e-09  ; scaled
+HChl HC_ 1 3.9943e-05 5.70324e-09  ; scaled
+HChl_ HC_ 1 2.8244e-05 4.0328e-09  ; scaled
+HChl H 1 0 0 
+HChl_ H 1 0 0  ; scaled
+HChl H_ 1 0 0  ; scaled
+HChl_ H_ 1 0 0  ; scaled
+HChl DUM 1 0 0 
+HChl_ DUM 1 0 0  ; scaled
+HChl DUM_ 1 0 0  ; scaled
+HChl_ DUM_ 1 0 0  ; scaled
+HChl S 1 0.0006135088 2.3711558e-07 
+HChl_ S 1 0.000433816 1.67666e-07  ; scaled
+HChl S_ 1 0.000433816 1.67666e-07  ; scaled
+HChl_ S_ 1 0.000306754 1.18558e-07  ; scaled
+HChl CU1+ 1 0.000125563 4.6944427e-09 
+HChl_ CU1+ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl CU1+_ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl_ CU1+_ 1 6.27815e-05 2.34722e-09  ; scaled
+HChl CU2+ 1 0.000125563 4.6944427e-09 
+HChl_ CU2+ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl CU2+_ 1 8.87864e-05 3.31947e-09  ; scaled
+HChl_ CU2+_ 1 6.27815e-05 2.34722e-09  ; scaled
+HChl FE 1 0 0 
+HChl_ FE 1 0 0  ; scaled
+HChl FE_ 1 0 0  ; scaled
+HChl_ FE_ 1 0 0  ; scaled
+HChl ZN2+ 1 0.000125563 6.3711698e-09 
+HChl_ ZN2+ 1 8.87864e-05 4.5051e-09  ; scaled
+HChl ZN2+_ 1 8.87864e-05 4.5051e-09  ; scaled
+HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09  ; scaled
+HChl MG2+ 1 4.96112e-05 3.8282101e-09 
+HChl_ MG2+ 1 3.50804e-05 2.70695e-09  ; scaled
+HChl MG2+_ 1 3.50804e-05 2.70695e-09  ; scaled
+HChl_ MG2+_ 1 2.48056e-05 1.91411e-09  ; scaled
+HChl CA2+ 1 0.000194638 4.6275572e-08 
+HChl_ CA2+ 1 0.00013763 3.27218e-08  ; scaled
+HChl CA2+_ 1 0.00013763 3.27218e-08  ; scaled
+HChl_ CA2+_ 1 9.7319e-05 2.31378e-08  ; scaled
+HChl P 1 0.000745396 3.0891911e-07 
+HChl_ P 1 0.000527075 2.18439e-07  ; scaled
+HChl P_ 1 0.000527075 2.18439e-07  ; scaled
+HChl_ P_ 1 0.000372698 1.5446e-07  ; scaled
+HChl AR 1 0.000485981 2.0577121e-07 
+HChl_ AR 1 0.00034364 1.45502e-07  ; scaled
+HChl AR_ 1 0.00034364 1.45502e-07  ; scaled
+HChl_ AR_ 1 0.000242991 1.02886e-07  ; scaled
+HChl F 1 0.0002107248 5.7193643e-08 
+HChl_ F 1 0.000149005 4.0442e-08  ; scaled
+HChl F_ 1 0.000149005 4.0442e-08  ; scaled
+HChl_ F_ 1 0.000105362 2.85968e-08  ; scaled
+HChl CL 1 0.0005748268 2.5645991e-07 
+HChl_ CL 1 0.000406464 1.81345e-07  ; scaled
+HChl CL_ 1 0.000406464 1.81345e-07  ; scaled
+HChl_ CL_ 1 0.000287413 1.2823e-07  ; scaled
+HChl BR 1 0.001021082 5.3062481e-07 
+HChl_ BR 1 0.000722014 3.75208e-07  ; scaled
+HChl BR_ 1 0.000722014 3.75208e-07  ; scaled
+HChl_ BR_ 1 0.000510541 2.65312e-07  ; scaled
+HChl CMet 1 0.0005784494 2.885256e-07 
+HChl_ CMet 1 0.000409025 2.04018e-07  ; scaled
+HChl CMet_ 1 0.000409025 2.04018e-07  ; scaled
+HChl_ CMet_ 1 0.000289225 1.44263e-07  ; scaled
+HChl OMet 1 0.0002920184 1.0000035e-07 
+HChl_ OMet 1 0.000206488 7.07109e-08  ; scaled
+HChl OMet_ 1 0.000206488 7.07109e-08  ; scaled
+HChl_ OMet_ 1 0.000146009 5.00002e-08  ; scaled
+HChl NA+ 1 5.212246e-05 9.50823e-09 
+HChl_ NA+ 1 3.68561e-05 6.72333e-09  ; scaled
+HChl NA+_ 1 3.68561e-05 6.72333e-09  ; scaled
+HChl_ NA+_ 1 2.60612e-05 4.75412e-09  ; scaled
+HChl CL- 1 0.00072145 6.7803516e-07 
+HChl_ CL- 1 0.000510142 4.79443e-07  ; scaled
+HChl CL-_ 1 0.000510142 4.79443e-07  ; scaled
+HChl_ CL-_ 1 0.000360725 3.39018e-07  ; scaled
+HChl CChl 1 0.0003622 0.1745e-06 
+HChl_ CChl 1 0.000256114 1.2339e-07  ; scaled
+HChl CChl_ 1 0.000256114 1.2339e-07  ; scaled
+HChl_ CChl_ 1 0.0001811 8.725e-08  ; scaled
+HChl CLChl 1 0.0006493 0.3266e-06 
+HChl_ CLChl 1 0.000459124 2.30941e-07  ; scaled
+HChl CLChl_ 1 0.000459124 2.30941e-07  ; scaled
+HChl_ CLChl_ 1 0.00032465 1.633e-07  ; scaled
+HChl HChl 1 3.76996e-05 4.2999495e-09 
+HChl_ HChl 1 2.66576e-05 3.04052e-09  ; scaled
+HChl HChl_ 1 2.66576e-05 3.04052e-09  ; scaled
+HChl_ HChl_ 1 1.88498e-05 2.14997e-09  ; scaled
+SDmso O 1 0.0048877412 3.9925763e-06 
+SDmso_ O 1 0.00345615 2.82318e-06  ; scaled
+SDmso O_ 1 0.00345615 2.82318e-06  ; scaled
+SDmso_ O_ 1 0.00244387 1.99629e-06  ; scaled
+SDmso OM 1 0.0048877412 3.9925763e-06 
+SDmso_ OM 1 0.00345615 2.82318e-06  ; scaled
+SDmso OM_ 1 0.00345615 2.82318e-06  ; scaled
+SDmso_ OM_ 1 0.00244387 1.99629e-06  ; scaled
+SDmso OA 1 0.0048877412 5.216175e-06 
+SDmso_ OA 1 0.00345615 3.68839e-06  ; scaled
+SDmso OA_ 1 0.00345615 3.68839e-06  ; scaled
+SDmso_ OA_ 1 0.00244387 2.60809e-06  ; scaled
+SDmso OE 1 0.0048877412 5.216175e-06 
+SDmso_ OE 1 0.00345615 3.68839e-06  ; scaled
+SDmso OE_ 1 0.00345615 3.68839e-06  ; scaled
+SDmso_ OE_ 1 0.00244387 2.60809e-06  ; scaled
+SDmso OW 1 0.0052577132 7.5252018e-06 
+SDmso_ OW 1 0.00371776 5.32112e-06  ; scaled
+SDmso OW_ 1 0.00371776 5.32112e-06  ; scaled
+SDmso_ OW_ 1 0.00262886 3.7626e-06  ; scaled
+SDmso N 1 0.0050727272 6.0322166e-06 
+SDmso_ N 1 0.00358696 4.26542e-06  ; scaled
+SDmso N_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ N_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso NT 1 0.0050727272 6.0322166e-06 
+SDmso_ NT 1 0.00358696 4.26542e-06  ; scaled
+SDmso NT_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ NT_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso NL 1 0.0050727272 6.0322166e-06 
+SDmso_ NL 1 0.00358696 4.26542e-06  ; scaled
+SDmso NL_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ NL_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso NR 1 0.0050727272 6.0322166e-06 
+SDmso_ NR 1 0.00358696 4.26542e-06  ; scaled
+SDmso NR_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ NR_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso NZ 1 0.0050727272 6.0322166e-06 
+SDmso_ NZ 1 0.00358696 4.26542e-06  ; scaled
+SDmso NZ_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ NZ_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso NE 1 0.0050727272 6.0322166e-06 
+SDmso_ NE 1 0.00358696 4.26542e-06  ; scaled
+SDmso NE_ 1 0.00358696 4.26542e-06  ; scaled
+SDmso_ NE_ 1 0.00253636 3.01611e-06  ; scaled
+SDmso C 1 0.0049720126 8.5174342e-06 
+SDmso_ C 1 0.00351574 6.02274e-06  ; scaled
+SDmso C_ 1 0.00351574 6.02274e-06  ; scaled
+SDmso_ C_ 1 0.00248601 4.25872e-06  ; scaled
+SDmso CH0 1 0.0049720126 8.5174342e-06 
+SDmso_ CH0 1 0.00351574 6.02274e-06  ; scaled
+SDmso CH0_ 1 0.00351574 6.02274e-06  ; scaled
+SDmso_ CH0_ 1 0.00248601 4.25872e-06  ; scaled
+SDmso CH1 1 0.0055454692 8.9625478e-06 
+SDmso_ CH1 1 0.00392124 6.33748e-06  ; scaled
+SDmso CH1_ 1 0.00392124 6.33748e-06  ; scaled
+SDmso_ CH1_ 1 0.00277273 4.48127e-06  ; scaled
+SDmso CH2 1 0.0070633821 1.0096643e-05 
+SDmso_ CH2 1 0.00499457 7.1394e-06  ; scaled
+SDmso CH2_ 1 0.00499457 7.1394e-06  ; scaled
+SDmso_ CH2_ 1 0.00353169 5.04832e-06  ; scaled
+SDmso CH3 1 0.0085073006 1.1386479e-05 
+SDmso_ CH3 1 0.00601557 8.05146e-06  ; scaled
+SDmso CH3_ 1 0.00601557 8.05146e-06  ; scaled
+SDmso_ CH3_ 1 0.00425365 5.69324e-06  ; scaled
+SDmso CH4 1 0.011797996 2.7179749e-05 
+SDmso_ CH4 1 0.00834244 1.9219e-05  ; scaled
+SDmso CH4_ 1 0.00834244 1.9219e-05  ; scaled
+SDmso_ CH4_ 1 0.005899 1.35899e-05  ; scaled
+SDmso CH2r 1 0.0070633821 1.0096643e-05 
+SDmso_ CH2r 1 0.00499457 7.1394e-06  ; scaled
+SDmso CH2r_ 1 0.00499457 7.1394e-06  ; scaled
+SDmso_ CH2r_ 1 0.00353169 5.04832e-06  ; scaled
+SDmso CR1 1 0.0076409495 1.3381228e-05 
+SDmso_ CR1 1 0.00540297 9.46196e-06  ; scaled
+SDmso CR1_ 1 0.00540297 9.46196e-06  ; scaled
+SDmso_ CR1_ 1 0.00382047 6.69061e-06  ; scaled
+SDmso HC 1 0.000945484 5.703018e-07 
+SDmso_ HC 1 0.000668558 4.03264e-07  ; scaled
+SDmso HC_ 1 0.000668558 4.03264e-07  ; scaled
+SDmso_ HC_ 1 0.000472742 2.85151e-07  ; scaled
+SDmso H 1 0 0 
+SDmso_ H 1 0 0  ; scaled
+SDmso H_ 1 0 0  ; scaled
+SDmso_ H_ 1 0 0  ; scaled
+SDmso DUM 1 0 0 
+SDmso_ DUM 1 0 0  ; scaled
+SDmso DUM_ 1 0 0  ; scaled
+SDmso_ DUM_ 1 0 0  ; scaled
+SDmso S 1 0.010268778 1.6765946e-05 
+SDmso_ S 1 0.00726112 1.18553e-05  ; scaled
+SDmso S_ 1 0.00726112 1.18553e-05  ; scaled
+SDmso_ S_ 1 0.00513439 8.38297e-06  ; scaled
+SDmso CU1+ 1 0.0021016465 3.3193419e-07 
+SDmso_ CU1+ 1 0.00148609 2.34713e-07  ; scaled
+SDmso CU1+_ 1 0.00148609 2.34713e-07  ; scaled
+SDmso_ CU1+_ 1 0.00105082 1.65967e-07  ; scaled
+SDmso CU2+ 1 0.0021016465 3.3193419e-07 
+SDmso_ CU2+ 1 0.00148609 2.34713e-07  ; scaled
+SDmso CU2+_ 1 0.00148609 2.34713e-07  ; scaled
+SDmso_ CU2+_ 1 0.00105082 1.65967e-07  ; scaled
+SDmso FE 1 0 0 
+SDmso_ FE 1 0 0  ; scaled
+SDmso FE_ 1 0 0  ; scaled
+SDmso_ FE_ 1 0 0  ; scaled
+SDmso ZN2+ 1 0.0021016465 4.5049206e-07 
+SDmso_ ZN2+ 1 0.00148609 3.18546e-07  ; scaled
+SDmso ZN2+_ 1 0.00148609 3.18546e-07  ; scaled
+SDmso_ ZN2+_ 1 0.00105082 2.25246e-07  ; scaled
+SDmso MG2+ 1 0.0008303816 2.7068471e-07 
+SDmso_ MG2+ 1 0.000587168 1.91403e-07  ; scaled
+SDmso MG2+_ 1 0.000587168 1.91403e-07  ; scaled
+SDmso_ MG2+_ 1 0.000415191 1.35342e-07  ; scaled
+SDmso CA2+ 1 0.003257809 3.2720486e-06 
+SDmso_ CA2+ 1 0.00230362 2.31369e-06  ; scaled
+SDmso CA2+_ 1 0.00230362 2.31369e-06  ; scaled
+SDmso_ CA2+_ 1 0.0016289 1.63602e-06  ; scaled
+SDmso P 1 0.012476278 2.1843023e-05 
+SDmso_ P 1 0.00882206 1.54453e-05  ; scaled
+SDmso P_ 1 0.00882206 1.54453e-05  ; scaled
+SDmso_ P_ 1 0.00623814 1.09215e-05  ; scaled
+SDmso AR 1 0.0081342455 1.4549651e-05 
+SDmso_ AR 1 0.00575178 1.02882e-05  ; scaled
+SDmso AR_ 1 0.00575178 1.02882e-05  ; scaled
+SDmso_ AR_ 1 0.00406712 7.27483e-06  ; scaled
+SDmso F 1 0.0035270664 4.0440425e-06 
+SDmso_ F 1 0.00249401 2.85957e-06  ; scaled
+SDmso F_ 1 0.00249401 2.85957e-06  ; scaled
+SDmso_ F_ 1 0.00176353 2.02202e-06  ; scaled
+SDmso CL 1 0.0096213274 1.8133743e-05 
+SDmso_ CL 1 0.00680331 1.28225e-05  ; scaled
+SDmso CL_ 1 0.00680331 1.28225e-05  ; scaled
+SDmso_ CL_ 1 0.00481066 9.06687e-06  ; scaled
+SDmso BR 1 0.017090651 3.7519367e-05 
+SDmso_ BR 1 0.0120849 2.65302e-05  ; scaled
+SDmso BR_ 1 0.0120849 2.65302e-05  ; scaled
+SDmso_ BR_ 1 0.00854533 1.87597e-05  ; scaled
+SDmso CMet 1 0.0096819617 2.040104e-05 
+SDmso_ CMet 1 0.00684618 1.44257e-05  ; scaled
+SDmso CMet_ 1 0.00684618 1.44257e-05  ; scaled
+SDmso_ CMet_ 1 0.00484098 1.02005e-05  ; scaled
+SDmso OMet 1 0.0048877412 7.070815e-06 
+SDmso_ OMet 1 0.00345615 4.99982e-06  ; scaled
+SDmso OMet_ 1 0.00345615 4.99982e-06  ; scaled
+SDmso_ OMet_ 1 0.00244387 3.53541e-06  ; scaled
+SDmso NA+ 1 0.00087241453 6.72307e-07 
+SDmso_ NA+ 1 0.00061689 4.75393e-07  ; scaled
+SDmso NA+_ 1 0.00061689 4.75393e-07  ; scaled
+SDmso_ NA+_ 1 0.000436207 3.36153e-07  ; scaled
+SDmso CL- 1 0.012075475 4.7942444e-05 
+SDmso_ CL- 1 0.00853865 3.39004e-05  ; scaled
+SDmso CL-_ 1 0.00853865 3.39004e-05  ; scaled
+SDmso_ CL-_ 1 0.00603774 2.39712e-05  ; scaled
+SDmso CChl 1 0.0052712788 9.3473856e-06 
+SDmso_ CChl 1 0.00372736 6.6096e-06  ; scaled
+SDmso CChl_ 1 0.00372736 6.6096e-06  ; scaled
+SDmso_ CChl_ 1 0.00263564 4.67369e-06  ; scaled
+SDmso CLChl 1 0.0093665606 1.720225e-05 
+SDmso_ CLChl 1 0.00662316 1.21638e-05  ; scaled
+SDmso CLChl_ 1 0.00662316 1.21638e-05  ; scaled
+SDmso_ CLChl_ 1 0.00468328 8.60112e-06  ; scaled
+SDmso HChl 1 0.0006310078 3.0404041e-07 
+SDmso_ HChl 1 0.00044619 2.14989e-07  ; scaled
+SDmso HChl_ 1 0.00044619 2.14989e-07  ; scaled
+SDmso_ HChl_ 1 0.000315504 1.5202e-07  ; scaled
+SDmso SDmso 1 0.010561673 2.149806e-05 
+SDmso_ SDmso 1 0.00746823 1.52014e-05  ; scaled
+SDmso SDmso_ 1 0.00746823 1.52014e-05  ; scaled
+SDmso_ SDmso_ 1 0.00528084 1.0749e-05  ; scaled
+CDmso O 1 0.004663258 4.4449982e-06 
+CDmso_ O 1 0.00329742 3.14309e-06  ; scaled
+CDmso O_ 1 0.00329742 3.14309e-06  ; scaled
+CDmso_ O_ 1 0.00233163 2.2225e-06  ; scaled
+CDmso OM 1 0.004663258 4.4449982e-06 
+CDmso_ OM 1 0.00329742 3.14309e-06  ; scaled
+CDmso OM_ 1 0.00329742 3.14309e-06  ; scaled
+CDmso_ OM_ 1 0.00233163 2.2225e-06  ; scaled
+CDmso OA 1 0.004663258 5.80725e-06 
+CDmso_ OA 1 0.00329742 4.10635e-06  ; scaled
+CDmso OA_ 1 0.00329742 4.10635e-06  ; scaled
+CDmso_ OA_ 1 0.00233163 2.90363e-06  ; scaled
+CDmso OE 1 0.004663258 5.80725e-06 
+CDmso_ OE 1 0.00329742 4.10635e-06  ; scaled
+CDmso OE_ 1 0.00329742 4.10635e-06  ; scaled
+CDmso_ OE_ 1 0.00233163 2.90363e-06  ; scaled
+CDmso OW 1 0.005016238 8.377926e-06 
+CDmso_ OW 1 0.00354702 5.92409e-06  ; scaled
+CDmso OW_ 1 0.00354702 5.92409e-06  ; scaled
+CDmso_ OW_ 1 0.00250812 4.18896e-06  ; scaled
+CDmso N 1 0.004839748 6.715762e-06 
+CDmso_ N 1 0.00342222 4.74876e-06  ; scaled
+CDmso N_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ N_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso NT 1 0.004839748 6.715762e-06 
+CDmso_ NT 1 0.00342222 4.74876e-06  ; scaled
+CDmso NT_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ NT_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso NL 1 0.004839748 6.715762e-06 
+CDmso_ NL 1 0.00342222 4.74876e-06  ; scaled
+CDmso NL_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ NL_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso NR 1 0.004839748 6.715762e-06 
+CDmso_ NR 1 0.00342222 4.74876e-06  ; scaled
+CDmso NR_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ NR_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso NZ 1 0.004839748 6.715762e-06 
+CDmso_ NZ 1 0.00342222 4.74876e-06  ; scaled
+CDmso NZ_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ NZ_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso NE 1 0.004839748 6.715762e-06 
+CDmso_ NE 1 0.00342222 4.74876e-06  ; scaled
+CDmso NE_ 1 0.00342222 4.74876e-06  ; scaled
+CDmso_ NE_ 1 0.00241987 3.35788e-06  ; scaled
+CDmso C 1 0.004743659 9.482594e-06 
+CDmso_ C 1 0.00335427 6.70521e-06  ; scaled
+CDmso C_ 1 0.00335427 6.70521e-06  ; scaled
+CDmso_ C_ 1 0.00237183 4.7413e-06  ; scaled
+CDmso CH0 1 0.004743659 9.482594e-06 
+CDmso_ CH0 1 0.00335427 6.70521e-06  ; scaled
+CDmso CH0_ 1 0.00335427 6.70521e-06  ; scaled
+CDmso_ CH0_ 1 0.00237183 4.7413e-06  ; scaled
+CDmso CH1 1 0.005290778 9.978146e-06 
+CDmso_ CH1 1 0.00374115 7.05561e-06  ; scaled
+CDmso CH1_ 1 0.00374115 7.05561e-06  ; scaled
+CDmso_ CH1_ 1 0.00264539 4.98907e-06  ; scaled
+CDmso CH2 1 0.0067389765 1.1240753e-05 
+CDmso_ CH2 1 0.00476518 7.94841e-06  ; scaled
+CDmso CH2_ 1 0.00476518 7.94841e-06  ; scaled
+CDmso_ CH2_ 1 0.00336949 5.62038e-06  ; scaled
+CDmso CH3 1 0.008116579 1.2676747e-05 
+CDmso_ CH3 1 0.00573929 8.96381e-06  ; scaled
+CDmso CH3_ 1 0.00573929 8.96381e-06  ; scaled
+CDmso_ CH3_ 1 0.00405829 6.33837e-06  ; scaled
+CDmso CH4 1 0.01125614 3.0259644e-05 
+CDmso_ CH4 1 0.00795929 2.13968e-05  ; scaled
+CDmso CH4_ 1 0.00795929 2.13968e-05  ; scaled
+CDmso_ CH4_ 1 0.00562807 1.51298e-05  ; scaled
+CDmso CH2r 1 0.0067389765 1.1240753e-05 
+CDmso_ CH2r 1 0.00476518 7.94841e-06  ; scaled
+CDmso CH2r_ 1 0.00476518 7.94841e-06  ; scaled
+CDmso_ CH2r_ 1 0.00336949 5.62038e-06  ; scaled
+CDmso CR1 1 0.0072900175 1.4897532e-05 
+CDmso_ CR1 1 0.00515482 1.05341e-05  ; scaled
+CDmso CR1_ 1 0.00515482 1.05341e-05  ; scaled
+CDmso_ CR1_ 1 0.00364501 7.44877e-06  ; scaled
+CDmso HC 1 0.00090206 6.34926e-07 
+CDmso_ HC 1 0.000637853 4.4896e-07  ; scaled
+CDmso HC_ 1 0.000637853 4.4896e-07  ; scaled
+CDmso_ HC_ 1 0.00045103 3.17463e-07  ; scaled
+CDmso H 1 0 0 
+CDmso_ H 1 0 0  ; scaled
+CDmso H_ 1 0 0  ; scaled
+CDmso_ H_ 1 0 0  ; scaled
+CDmso DUM 1 0 0 
+CDmso_ DUM 1 0 0  ; scaled
+CDmso DUM_ 1 0 0  ; scaled
+CDmso_ DUM_ 1 0 0  ; scaled
+CDmso S 1 0.009797156 1.8665792e-05 
+CDmso_ S 1 0.00692764 1.31987e-05  ; scaled
+CDmso S_ 1 0.00692764 1.31987e-05  ; scaled
+CDmso_ S_ 1 0.00489858 9.3329e-06  ; scaled
+CDmso CU1+ 1 0.0020051225 3.6954758e-07 
+CDmso_ CU1+ 1 0.00141784 2.6131e-07  ; scaled
+CDmso CU1+_ 1 0.00141784 2.6131e-07  ; scaled
+CDmso_ CU1+_ 1 0.00100256 1.84774e-07  ; scaled
+CDmso CU2+ 1 0.0020051225 3.6954758e-07 
+CDmso_ CU2+ 1 0.00141784 2.6131e-07  ; scaled
+CDmso CU2+_ 1 0.00141784 2.6131e-07  ; scaled
+CDmso_ CU2+_ 1 0.00100256 1.84774e-07  ; scaled
+CDmso FE 1 0 0 
+CDmso_ FE 1 0 0  ; scaled
+CDmso FE_ 1 0 0  ; scaled
+CDmso_ FE_ 1 0 0  ; scaled
+CDmso ZN2+ 1 0.0020051225 5.0153992e-07 
+CDmso_ ZN2+ 1 0.00141784 3.54642e-07  ; scaled
+CDmso ZN2+_ 1 0.00141784 3.54642e-07  ; scaled
+CDmso_ ZN2+_ 1 0.00100256 2.5077e-07  ; scaled
+CDmso MG2+ 1 0.000792244 3.0135756e-07 
+CDmso_ MG2+ 1 0.000560201 2.13092e-07  ; scaled
+CDmso MG2+_ 1 0.000560201 2.13092e-07  ; scaled
+CDmso_ MG2+_ 1 0.000396122 1.50679e-07  ; scaled
+CDmso CA2+ 1 0.003108185 3.6428234e-06 
+CDmso_ CA2+ 1 0.00219782 2.57587e-06  ; scaled
+CDmso CA2+_ 1 0.00219782 2.57587e-06  ; scaled
+CDmso_ CA2+_ 1 0.00155409 1.82141e-06  ; scaled
+CDmso P 1 0.01190327 2.4318182e-05 
+CDmso_ P 1 0.00841688 1.71956e-05  ; scaled
+CDmso P_ 1 0.00841688 1.71956e-05  ; scaled
+CDmso_ P_ 1 0.00595164 1.21591e-05  ; scaled
+CDmso AR 1 0.0077606575 1.6198356e-05 
+CDmso_ AR 1 0.00548761 1.1454e-05  ; scaled
+CDmso AR_ 1 0.00548761 1.1454e-05  ; scaled
+CDmso_ AR_ 1 0.00388033 8.09918e-06  ; scaled
+CDmso F 1 0.003365076 4.5022964e-06 
+CDmso_ F 1 0.00237947 3.1836e-06  ; scaled
+CDmso F_ 1 0.00237947 3.1836e-06  ; scaled
+CDmso_ F_ 1 0.00168254 2.25115e-06  ; scaled
+CDmso CL 1 0.009179441 2.0188582e-05 
+CDmso_ CL 1 0.00649084 1.42755e-05  ; scaled
+CDmso CL_ 1 0.00649084 1.42755e-05  ; scaled
+CDmso_ CL_ 1 0.00458972 1.00943e-05  ; scaled
+CDmso BR 1 0.016305715 4.1770904e-05 
+CDmso_ BR 1 0.0115299 2.95365e-05  ; scaled
+CDmso BR_ 1 0.0115299 2.95365e-05  ; scaled
+CDmso_ BR_ 1 0.00815286 2.08855e-05  ; scaled
+CDmso CMet 1 0.0092372905 2.27128e-05 
+CDmso_ CMet 1 0.00653175 1.60604e-05  ; scaled
+CDmso CMet_ 1 0.00653175 1.60604e-05  ; scaled
+CDmso_ CMet_ 1 0.00461865 1.13564e-05  ; scaled
+CDmso OMet 1 0.004663258 7.87205e-06 
+CDmso_ OMet 1 0.00329742 5.56638e-06  ; scaled
+CDmso OMet_ 1 0.00329742 5.56638e-06  ; scaled
+CDmso_ OMet_ 1 0.00233163 3.93603e-06  ; scaled
+CDmso NA+ 1 0.00083234645 7.4849e-07 
+CDmso_ NA+ 1 0.000588558 5.29262e-07  ; scaled
+CDmso NA+_ 1 0.000588558 5.29262e-07  ; scaled
+CDmso_ NA+_ 1 0.000416173 3.74245e-07  ; scaled
+CDmso CL- 1 0.011520875 5.337508e-05 
+CDmso_ CL- 1 0.00814649 3.77419e-05  ; scaled
+CDmso CL-_ 1 0.00814649 3.77419e-05  ; scaled
+CDmso_ CL-_ 1 0.00576044 2.66875e-05  ; scaled
+CDmso CChl 1 0.0050291806 1.0406592e-05 
+CDmso_ CChl 1 0.00355617 7.35857e-06  ; scaled
+CDmso CChl_ 1 0.00355617 7.35857e-06  ; scaled
+CDmso_ CChl_ 1 0.00251459 5.2033e-06  ; scaled
+CDmso CLChl 1 0.0089363751 1.9151536e-05 
+CDmso_ CLChl 1 0.00631897 1.35422e-05  ; scaled
+CDmso CLChl_ 1 0.00631897 1.35422e-05  ; scaled
+CDmso_ CLChl_ 1 0.00446819 9.57577e-06  ; scaled
+CDmso HChl 1 0.000602027 3.3849299e-07 
+CDmso_ HChl 1 0.000425697 2.39351e-07  ; scaled
+CDmso HChl_ 1 0.000425697 2.39351e-07  ; scaled
+CDmso_ HChl_ 1 0.000301013 1.69246e-07  ; scaled
+CDmso SDmso 1 0.010076599 2.3934129e-05 
+CDmso_ SDmso 1 0.00712523 1.6924e-05  ; scaled
+CDmso SDmso_ 1 0.00712523 1.6924e-05  ; scaled
+CDmso_ SDmso_ 1 0.0050383 1.19671e-05  ; scaled
+CDmso CDmso 1 0.0096138025 2.6646244e-05 
+CDmso_ CDmso 1 0.00679798 1.88417e-05  ; scaled
+CDmso CDmso_ 1 0.00679798 1.88417e-05  ; scaled
+CDmso_ CDmso_ 1 0.0048069 1.33231e-05  ; scaled
+ODmso O 1 0.0022663291 7.4645315e-07 
+ODmso_ O 1 0.00160254 5.27822e-07  ; scaled
+ODmso O_ 1 0.00160254 5.27822e-07  ; scaled
+ODmso_ O_ 1 0.00113316 3.73227e-07  ; scaled
+ODmso OM 1 0.0022663291 7.4645315e-07 
+ODmso_ OM 1 0.00160254 5.27822e-07  ; scaled
+ODmso OM_ 1 0.00160254 5.27822e-07  ; scaled
+ODmso_ OM_ 1 0.00113316 3.73227e-07  ; scaled
+ODmso OA 1 0.0022663291 9.752175e-07 
+ODmso_ OA 1 0.00160254 6.89583e-07  ; scaled
+ODmso OA_ 1 0.00160254 6.89583e-07  ; scaled
+ODmso_ OA_ 1 0.00113316 4.87609e-07  ; scaled
+ODmso OE 1 0.0022663291 9.752175e-07 
+ODmso_ OE 1 0.00160254 6.89583e-07  ; scaled
+ODmso OE_ 1 0.00160254 6.89583e-07  ; scaled
+ODmso_ OE_ 1 0.00113316 4.87609e-07  ; scaled
+ODmso OW 1 0.0024378763 1.4069138e-06 
+ODmso_ OW 1 0.00172384 9.94838e-07  ; scaled
+ODmso OW_ 1 0.00172384 9.94838e-07  ; scaled
+ODmso_ OW_ 1 0.00121894 7.03457e-07  ; scaled
+ODmso N 1 0.0023521027 1.1277849e-06 
+ODmso_ N 1 0.00166319 7.97464e-07  ; scaled
+ODmso N_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ N_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso NT 1 0.0023521027 1.1277849e-06 
+ODmso_ NT 1 0.00166319 7.97464e-07  ; scaled
+ODmso NT_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ NT_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso NL 1 0.0023521027 1.1277849e-06 
+ODmso_ NL 1 0.00166319 7.97464e-07  ; scaled
+ODmso NL_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ NL_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso NR 1 0.0023521027 1.1277849e-06 
+ODmso_ NR 1 0.00166319 7.97464e-07  ; scaled
+ODmso NR_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ NR_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso NZ 1 0.0023521027 1.1277849e-06 
+ODmso_ NZ 1 0.00166319 7.97464e-07  ; scaled
+ODmso NZ_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ NZ_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso NE 1 0.0023521027 1.1277849e-06 
+ODmso_ NE 1 0.00166319 7.97464e-07  ; scaled
+ODmso NE_ 1 0.00166319 7.97464e-07  ; scaled
+ODmso_ NE_ 1 0.00117605 5.63892e-07  ; scaled
+ODmso C 1 0.0023054038 1.5924218e-06 
+ODmso_ C 1 0.00163017 1.12601e-06  ; scaled
+ODmso C_ 1 0.00163017 1.12601e-06  ; scaled
+ODmso_ C_ 1 0.0011527 7.96211e-07  ; scaled
+ODmso CH0 1 0.0023054038 1.5924218e-06 
+ODmso_ CH0 1 0.00163017 1.12601e-06  ; scaled
+ODmso CH0_ 1 0.00163017 1.12601e-06  ; scaled
+ODmso_ CH0_ 1 0.0011527 7.96211e-07  ; scaled
+ODmso CH1 1 0.0025713019 1.6756404e-06 
+ODmso_ CH1 1 0.00181819 1.18486e-06  ; scaled
+ODmso CH1_ 1 0.00181819 1.18486e-06  ; scaled
+ODmso_ CH1_ 1 0.00128565 8.3782e-07  ; scaled
+ODmso CH2 1 0.003275122 1.8876712e-06 
+ODmso_ CH2 1 0.00231586 1.33479e-06  ; scaled
+ODmso CH2_ 1 0.00231586 1.33479e-06  ; scaled
+ODmso_ CH2_ 1 0.00163756 9.43836e-07  ; scaled
+ODmso CH3 1 0.0039446326 2.1288192e-06 
+ODmso_ CH3 1 0.00278928 1.5053e-06  ; scaled
+ODmso CH3_ 1 0.00278928 1.5053e-06  ; scaled
+ODmso_ CH3_ 1 0.00197232 1.06441e-06  ; scaled
+ODmso CH4 1 0.0054704496 5.0815333e-06 
+ODmso_ CH4 1 0.00386819 3.59319e-06  ; scaled
+ODmso CH4_ 1 0.00386819 3.59319e-06  ; scaled
+ODmso_ CH4_ 1 0.00273522 2.54077e-06  ; scaled
+ODmso CH2r 1 0.003275122 1.8876712e-06 
+ODmso_ CH2r 1 0.00231586 1.33479e-06  ; scaled
+ODmso CH2r_ 1 0.00231586 1.33479e-06  ; scaled
+ODmso_ CH2r_ 1 0.00163756 9.43836e-07  ; scaled
+ODmso CR1 1 0.0035429262 2.501758e-06 
+ODmso_ CR1 1 0.00250523 1.76901e-06  ; scaled
+ODmso CR1_ 1 0.00250523 1.76901e-06  ; scaled
+ODmso_ CR1_ 1 0.00177146 1.25088e-06  ; scaled
+ODmso HC 1 0.0004383984 1.0662378e-07 
+ODmso_ HC 1 0.000309994 7.53944e-08  ; scaled
+ODmso HC_ 1 0.000309994 7.53944e-08  ; scaled
+ODmso_ HC_ 1 0.000219199 5.33119e-08  ; scaled
+ODmso H 1 0 0 
+ODmso_ H 1 0 0  ; scaled
+ODmso H_ 1 0 0  ; scaled
+ODmso_ H_ 1 0 0  ; scaled
+ODmso DUM 1 0 0 
+ODmso_ DUM 1 0 0  ; scaled
+ODmso DUM_ 1 0 0  ; scaled
+ODmso_ DUM_ 1 0 0  ; scaled
+ODmso S 1 0.0047613878 3.1345658e-06 
+ODmso_ S 1 0.00336681 2.21647e-06  ; scaled
+ODmso S_ 1 0.00336681 2.21647e-06  ; scaled
+ODmso_ S_ 1 0.00238069 1.56728e-06  ; scaled
+ODmso CU1+ 1 0.0009744834 6.2058507e-08 
+ODmso_ CU1+ 1 0.000689064 4.3882e-08  ; scaled
+ODmso CU1+_ 1 0.000689064 4.3882e-08  ; scaled
+ODmso_ CU1+_ 1 0.000487242 3.10293e-08  ; scaled
+ODmso CU2+ 1 0.0009744834 6.2058507e-08 
+ODmso_ CU2+ 1 0.000689064 4.3882e-08  ; scaled
+ODmso CU2+_ 1 0.000689064 4.3882e-08  ; scaled
+ODmso_ CU2+_ 1 0.000487242 3.10293e-08  ; scaled
+ODmso FE 1 0 0 
+ODmso_ FE 1 0 0  ; scaled
+ODmso FE_ 1 0 0  ; scaled
+ODmso_ FE_ 1 0 0  ; scaled
+ODmso ZN2+ 1 0.0009744834 8.4224118e-08 
+ODmso_ ZN2+ 1 0.000689064 5.95554e-08  ; scaled
+ODmso ZN2+_ 1 0.000689064 5.95554e-08  ; scaled
+ODmso_ ZN2+_ 1 0.000487242 4.21121e-08  ; scaled
+ODmso MG2+ 1 0.00038502816 5.0607287e-08 
+ODmso_ MG2+ 1 0.000272256 3.57848e-08  ; scaled
+ODmso MG2+_ 1 0.000272256 3.57848e-08  ; scaled
+ODmso_ MG2+_ 1 0.000192514 2.53036e-08  ; scaled
+ODmso CA2+ 1 0.0015105684 6.117431e-07 
+ODmso_ CA2+ 1 0.00106813 4.32568e-07  ; scaled
+ODmso CA2+_ 1 0.00106813 4.32568e-07  ; scaled
+ODmso_ CA2+_ 1 0.000755284 3.05872e-07  ; scaled
+ODmso P 1 0.0057849528 4.0837775e-06 
+ODmso_ P 1 0.00409058 2.88767e-06  ; scaled
+ODmso P_ 1 0.00409058 2.88767e-06  ; scaled
+ODmso_ P_ 1 0.00289248 2.04189e-06  ; scaled
+ODmso AR 1 0.0037716558 2.7202067e-06 
+ODmso_ AR 1 0.00266696 1.92348e-06  ; scaled
+ODmso AR_ 1 0.00266696 1.92348e-06  ; scaled
+ODmso_ AR_ 1 0.00188583 1.3601e-06  ; scaled
+ODmso F 1 0.0016354166 7.5607529e-07 
+ODmso_ F 1 0.00115641 5.34626e-07  ; scaled
+ODmso F_ 1 0.00115641 5.34626e-07  ; scaled
+ODmso_ F_ 1 0.000817708 3.78038e-07  ; scaled
+ODmso CL 1 0.0044611802 3.3902895e-06 
+ODmso_ CL 1 0.00315453 2.3973e-06  ; scaled
+ODmso CL_ 1 0.00315453 2.3973e-06  ; scaled
+ODmso_ CL_ 1 0.00223059 1.69514e-06  ; scaled
+ODmso BR 1 0.0079245276 7.0146311e-06 
+ODmso_ BR 1 0.00560349 4.96009e-06  ; scaled
+ODmso BR_ 1 0.00560349 4.96009e-06  ; scaled
+ODmso_ BR_ 1 0.00396226 3.50732e-06  ; scaled
+ODmso CMet 1 0.0044892949 3.814184e-06 
+ODmso_ CMet 1 0.00317441 2.69704e-06  ; scaled
+ODmso CMet_ 1 0.00317441 2.69704e-06  ; scaled
+ODmso_ CMet_ 1 0.00224465 1.90709e-06  ; scaled
+ODmso OMet 1 0.0022663291 1.3219615e-06 
+ODmso_ OMet 1 0.00160254 9.34768e-07  ; scaled
+ODmso OMet_ 1 0.00160254 9.34768e-07  ; scaled
+ODmso_ OMet_ 1 0.00113316 6.60981e-07  ; scaled
+ODmso NA+ 1 0.00040451783 1.256947e-07 
+ODmso_ NA+ 1 0.000286037 8.88796e-08  ; scaled
+ODmso NA+_ 1 0.000286037 8.88796e-08  ; scaled
+ODmso_ NA+_ 1 0.000202259 6.28474e-08  ; scaled
+ODmso CL- 1 0.00559911 8.9633324e-06 
+ODmso_ CL- 1 0.00395917 6.33803e-06  ; scaled
+ODmso CL-_ 1 0.00395917 6.33803e-06  ; scaled
+ODmso_ CL-_ 1 0.00279956 4.48167e-06  ; scaled
+ODmso CChl 1 0.0024441664 1.7475898e-06 
+ODmso_ CChl 1 0.00172829 1.23573e-06  ; scaled
+ODmso CChl_ 1 0.00172829 1.23573e-06  ; scaled
+ODmso_ CChl_ 1 0.00122208 8.73795e-07  ; scaled
+ODmso CLChl 1 0.0043430509 3.2161373e-06 
+ODmso_ CLChl 1 0.003071 2.27415e-06  ; scaled
+ODmso CLChl_ 1 0.003071 2.27415e-06  ; scaled
+ODmso_ CLChl_ 1 0.00217153 1.60807e-06  ; scaled
+ODmso HChl 1 0.00029258328 5.6843478e-08 
+ODmso_ HChl 1 0.000206888 4.01944e-08  ; scaled
+ODmso HChl_ 1 0.000206888 4.01944e-08  ; scaled
+ODmso_ HChl_ 1 0.000146292 2.84217e-08  ; scaled
+ODmso SDmso 1 0.004897196 4.0192831e-06 
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+ODmso SDmso_ 1 0.00346284 2.84206e-06  ; scaled
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+NUrea_ FTFE 1 0.00140518 1.40552e-06  ; scaled
+NUrea FTFE_ 1 0.00140518 1.40552e-06  ; scaled
+NUrea_ FTFE_ 1 0.000993615 9.9385e-07  ; scaled
+NUrea CTFE 1 0.0028013471 3.6514049e-06 
+NUrea_ CTFE 1 0.00198085 2.58193e-06  ; scaled
+NUrea CTFE_ 1 0.00198085 2.58193e-06  ; scaled
+NUrea_ CTFE_ 1 0.00140067 1.8257e-06  ; scaled
+NUrea CHTFE 1 0.0048806439 1.0091553e-05 
+NUrea_ CHTFE 1 0.00345114 7.13581e-06  ; scaled
+NUrea CHTFE_ 1 0.00345114 7.13581e-06  ; scaled
+NUrea_ CHTFE_ 1 0.00244032 5.04578e-06  ; scaled
+NUrea OTFE 1 0.0027538667 2.4389079e-06 
+NUrea_ OTFE 1 0.00194728 1.72457e-06  ; scaled
+NUrea OTFE_ 1 0.00194728 1.72457e-06  ; scaled
+NUrea_ OTFE_ 1 0.00137693 1.21945e-06  ; scaled
+NUrea CUrea 1 0.0040477671 7.3274573e-06 
+NUrea_ CUrea 1 0.0028622 5.18129e-06  ; scaled
+NUrea CUrea_ 1 0.0028622 5.18129e-06  ; scaled
+NUrea_ CUrea_ 1 0.00202388 3.66373e-06  ; scaled
+NUrea OUrea 1 0.0028152439 2.5062909e-06 
+NUrea_ OUrea 1 0.00199068 1.77222e-06  ; scaled
+NUrea OUrea_ 1 0.00199068 1.77222e-06  ; scaled
+NUrea_ OUrea_ 1 0.00140762 1.25315e-06  ; scaled
+NUrea NUrea 1 0.0033527574 3.9509513e-06 
+NUrea_ NUrea 1 0.00237076 2.79374e-06  ; scaled
+NUrea NUrea_ 1 0.00237076 2.79374e-06  ; scaled
+NUrea_ NUrea_ 1 0.00167638 1.97548e-06  ; scaled
+SI O 1 0.005773784 4.0566421e-06 
+SI_ O 1 0.00408268 2.86848e-06  ; scaled
+SI O_ 1 0.00408268 2.86848e-06  ; scaled
+SI_ O_ 1 0.00288689 2.02832e-06  ; scaled
+SI OM 1 0.005773784 4.0566421e-06 
+SI_ OM 1 0.00408268 2.86848e-06  ; scaled
+SI OM_ 1 0.00408268 2.86848e-06  ; scaled
+SI_ OM_ 1 0.00288689 2.02832e-06  ; scaled
+SI OA 1 0.005773784 5.299875e-06 
+SI_ OA 1 0.00408268 3.74758e-06  ; scaled
+SI OA_ 1 0.00408268 3.74758e-06  ; scaled
+SI_ OA_ 1 0.00288689 2.64994e-06  ; scaled
+SI OE 1 0.005773784 5.299875e-06 
+SI_ OE 1 0.00408268 3.74758e-06  ; scaled
+SI OE_ 1 0.00408268 3.74758e-06  ; scaled
+SI_ OE_ 1 0.00288689 2.64994e-06  ; scaled
+SI OW 1 0.006210824 7.645953e-06 
+SI_ OW 1 0.00439172 5.40651e-06  ; scaled
+SI OW_ 1 0.00439172 5.40651e-06  ; scaled
+SI_ OW_ 1 0.00310541 3.82298e-06  ; scaled
+SI N 1 0.005992304 6.129011e-06 
+SI_ N 1 0.0042372 4.33387e-06  ; scaled
+SI N_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ N_ 1 0.00299615 3.06451e-06  ; scaled
+SI NT 1 0.005992304 6.129011e-06 
+SI_ NT 1 0.0042372 4.33387e-06  ; scaled
+SI NT_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ NT_ 1 0.00299615 3.06451e-06  ; scaled
+SI NL 1 0.005992304 6.129011e-06 
+SI_ NL 1 0.0042372 4.33387e-06  ; scaled
+SI NL_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ NL_ 1 0.00299615 3.06451e-06  ; scaled
+SI NR 1 0.005992304 6.129011e-06 
+SI_ NR 1 0.0042372 4.33387e-06  ; scaled
+SI NR_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ NR_ 1 0.00299615 3.06451e-06  ; scaled
+SI NZ 1 0.005992304 6.129011e-06 
+SI_ NZ 1 0.0042372 4.33387e-06  ; scaled
+SI NZ_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ NZ_ 1 0.00299615 3.06451e-06  ; scaled
+SI NE 1 0.005992304 6.129011e-06 
+SI_ NE 1 0.0042372 4.33387e-06  ; scaled
+SI NE_ 1 0.0042372 4.33387e-06  ; scaled
+SI_ NE_ 1 0.00299615 3.06451e-06  ; scaled
+SI C 1 0.005873332 8.654107e-06 
+SI_ C 1 0.00415307 6.11938e-06  ; scaled
+SI C_ 1 0.00415307 6.11938e-06  ; scaled
+SI_ C_ 1 0.00293667 4.32705e-06  ; scaled
+SI CH0 1 0.005873332 8.654107e-06 
+SI_ CH0 1 0.00415307 6.11938e-06  ; scaled
+SI CH0_ 1 0.00415307 6.11938e-06  ; scaled
+SI_ CH0_ 1 0.00293667 4.32705e-06  ; scaled
+SI CH1 1 0.006550744 9.106363e-06 
+SI_ CH1 1 0.00463208 6.43917e-06  ; scaled
+SI CH1_ 1 0.00463208 6.43917e-06  ; scaled
+SI_ CH1_ 1 0.00327537 4.55318e-06  ; scaled
+SI CH2 1 0.008343822 1.0258657e-05 
+SI_ CH2 1 0.00589997 7.25397e-06  ; scaled
+SI CH2_ 1 0.00589997 7.25397e-06  ; scaled
+SI_ CH2_ 1 0.00417191 5.12933e-06  ; scaled
+SI CH3 1 0.010049492 1.1569189e-05 
+SI_ CH3 1 0.00710606 8.18065e-06  ; scaled
+SI CH3_ 1 0.00710606 8.18065e-06  ; scaled
+SI_ CH3_ 1 0.00502475 5.78459e-06  ; scaled
+SI CH4 1 0.01393672 2.7615882e-05 
+SI_ CH4 1 0.00985475 1.95274e-05  ; scaled
+SI CH4_ 1 0.00985475 1.95274e-05  ; scaled
+SI_ CH4_ 1 0.00696836 1.38079e-05  ; scaled
+SI CH2r 1 0.008343822 1.0258657e-05 
+SI_ CH2r 1 0.00589997 7.25397e-06  ; scaled
+SI CH2r_ 1 0.00589997 7.25397e-06  ; scaled
+SI_ CH2r_ 1 0.00417191 5.12933e-06  ; scaled
+SI CR1 1 0.00902609 1.3595946e-05 
+SI_ CR1 1 0.00638241 9.61379e-06  ; scaled
+SI CR1_ 1 0.00638241 9.61379e-06  ; scaled
+SI_ CR1_ 1 0.00451305 6.79797e-06  ; scaled
+SI HC 1 0.00111688 5.79453e-07 
+SI_ HC 1 0.000789753 4.09735e-07  ; scaled
+SI HC_ 1 0.000789753 4.09735e-07  ; scaled
+SI_ HC_ 1 0.00055844 2.89726e-07  ; scaled
+SI H 1 0 0 
+SI_ H 1 0 0  ; scaled
+SI H_ 1 0 0  ; scaled
+SI_ H_ 1 0 0  ; scaled
+SI DUM 1 0 0 
+SI_ DUM 1 0 0  ; scaled
+SI DUM_ 1 0 0  ; scaled
+SI_ DUM_ 1 0 0  ; scaled
+SI S 1 0.012130288 1.7034976e-05 
+SI_ S 1 0.00857741 1.20455e-05  ; scaled
+SI S_ 1 0.00857741 1.20455e-05  ; scaled
+SI_ S_ 1 0.00606514 8.51749e-06  ; scaled
+SI CU1+ 1 0.00248263 3.3726049e-07 
+SI_ CU1+ 1 0.00175548 2.38479e-07  ; scaled
+SI CU1+_ 1 0.00175548 2.38479e-07  ; scaled
+SI_ CU1+_ 1 0.00124131 1.6863e-07  ; scaled
+SI CU2+ 1 0.00248263 3.3726049e-07 
+SI_ CU2+ 1 0.00175548 2.38479e-07  ; scaled
+SI CU2+_ 1 0.00175548 2.38479e-07  ; scaled
+SI_ CU2+_ 1 0.00124131 1.6863e-07  ; scaled
+SI FE 1 0 0 
+SI_ FE 1 0 0  ; scaled
+SI FE_ 1 0 0  ; scaled
+SI_ FE_ 1 0 0  ; scaled
+SI ZN2+ 1 0.00248263 4.5772076e-07 
+SI_ ZN2+ 1 0.00175548 3.23657e-07  ; scaled
+SI ZN2+_ 1 0.00175548 3.23657e-07  ; scaled
+SI_ ZN2+_ 1 0.00124131 2.2886e-07  ; scaled
+SI MG2+ 1 0.000980912 2.7502818e-07 
+SI_ MG2+ 1 0.00069361 1.94474e-07  ; scaled
+SI MG2+_ 1 0.00069361 1.94474e-07  ; scaled
+SI_ MG2+_ 1 0.000490456 1.37514e-07  ; scaled
+SI CA2+ 1 0.00384838 3.3245527e-06 
+SI_ CA2+ 1 0.00272122 2.35081e-06  ; scaled
+SI CA2+_ 1 0.00272122 2.35081e-06  ; scaled
+SI_ CA2+_ 1 0.00192419 1.66228e-06  ; scaled
+SI P 1 0.01473796 2.2193521e-05 
+SI_ P 1 0.0104213 1.56932e-05  ; scaled
+SI P_ 1 0.0104213 1.56932e-05  ; scaled
+SI_ P_ 1 0.00736898 1.10968e-05  ; scaled
+SI AR 1 0.00960881 1.4783118e-05 
+SI_ AR 1 0.00679445 1.04532e-05  ; scaled
+SI AR_ 1 0.00679445 1.04532e-05  ; scaled
+SI_ AR_ 1 0.00480441 7.39156e-06  ; scaled
+SI F 1 0.004166448 4.1089342e-06 
+SI_ F 1 0.00294612 2.90546e-06  ; scaled
+SI F_ 1 0.00294612 2.90546e-06  ; scaled
+SI_ F_ 1 0.00208322 2.05447e-06  ; scaled
+SI CL 1 0.011365468 1.8424721e-05 
+SI_ CL 1 0.0080366 1.30282e-05  ; scaled
+SI CL_ 1 0.0080366 1.30282e-05  ; scaled
+SI_ CL_ 1 0.00568273 9.21236e-06  ; scaled
+SI BR 1 0.02018882 3.8121412e-05 
+SI_ BR 1 0.0142757 2.69559e-05  ; scaled
+SI BR_ 1 0.0142757 2.69559e-05  ; scaled
+SI_ BR_ 1 0.0100944 1.90607e-05  ; scaled
+SI CMet 1 0.011437094 2.07284e-05 
+SI_ CMet 1 0.00808725 1.46572e-05  ; scaled
+SI CMet_ 1 0.00808725 1.46572e-05  ; scaled
+SI_ CMet_ 1 0.00571855 1.03642e-05  ; scaled
+SI OMet 1 0.005773784 7.184275e-06 
+SI_ OMet 1 0.00408268 5.08005e-06  ; scaled
+SI OMet_ 1 0.00408268 5.08005e-06  ; scaled
+SI_ OMet_ 1 0.00288689 3.59214e-06  ; scaled
+SI NA+ 1 0.0010305646 6.83095e-07 
+SI_ NA+ 1 0.000728719 4.83021e-07  ; scaled
+SI NA+_ 1 0.000728719 4.83021e-07  ; scaled
+SI_ NA+_ 1 0.000515282 3.41548e-07  ; scaled
+SI CL- 1 0.0142645 4.871174e-05 
+SI_ CL- 1 0.0100865 3.44444e-05  ; scaled
+SI CL-_ 1 0.0100865 3.44444e-05  ; scaled
+SI_ CL-_ 1 0.00713225 2.43559e-05  ; scaled
+SI CChl 1 0.0062268488 9.497376e-06 
+SI_ CChl 1 0.00440305 6.71566e-06  ; scaled
+SI CChl_ 1 0.00440305 6.71566e-06  ; scaled
+SI_ CChl_ 1 0.00311342 4.74869e-06  ; scaled
+SI CLChl 1 0.011064517 1.7478281e-05 
+SI_ CLChl 1 0.0078238 1.2359e-05  ; scaled
+SI CLChl_ 1 0.0078238 1.2359e-05  ; scaled
+SI_ CLChl_ 1 0.00553226 8.73914e-06  ; scaled
+SI HChl 1 0.000745396 3.0891911e-07 
+SI_ HChl 1 0.000527075 2.18439e-07  ; scaled
+SI HChl_ 1 0.000527075 2.18439e-07  ; scaled
+SI_ HChl_ 1 0.000372698 1.5446e-07  ; scaled
+SI SDmso 1 0.012476278 2.1843023e-05 
+SI_ SDmso 1 0.00882206 1.54453e-05  ; scaled
+SI SDmso_ 1 0.00882206 1.54453e-05  ; scaled
+SI_ SDmso_ 1 0.00623814 1.09215e-05  ; scaled
+SI CDmso 1 0.01190327 2.4318182e-05 
+SI_ CDmso 1 0.00841688 1.71956e-05  ; scaled
+SI CDmso_ 1 0.00841688 1.71956e-05  ; scaled
+SI_ CDmso_ 1 0.00595164 1.21591e-05  ; scaled
+SI ODmso 1 0.0057849528 4.0837775e-06 
+SI_ ODmso 1 0.00409058 2.88767e-06  ; scaled
+SI ODmso_ 1 0.00409058 2.88767e-06  ; scaled
+SI_ ODmso_ 1 0.00289248 2.04189e-06  ; scaled
+SI CCl4 1 0.0062268488 1.2987285e-05 
+SI_ CCl4 1 0.00440305 9.1834e-06  ; scaled
+SI CCl4_ 1 0.00440305 9.1834e-06  ; scaled
+SI_ CCl4_ 1 0.00311342 6.49364e-06  ; scaled
+SI CLCl4 1 0.010586201 1.6833345e-05 
+SI_ CLCl4 1 0.00748557 1.1903e-05  ; scaled
+SI CLCl4_ 1 0.00748557 1.1903e-05  ; scaled
+SI_ CLCl4_ 1 0.0052931 8.41667e-06  ; scaled
+SI FTFE 1 0.004166448 4.711e-06 
+SI_ FTFE 1 0.00294612 3.33118e-06  ; scaled
+SI FTFE_ 1 0.00294612 3.33118e-06  ; scaled
+SI_ FTFE_ 1 0.00208322 2.3555e-06  ; scaled
+SI CTFE 1 0.005873332 8.654107e-06 
+SI_ CTFE 1 0.00415307 6.11938e-06  ; scaled
+SI CTFE_ 1 0.00415307 6.11938e-06  ; scaled
+SI_ CTFE_ 1 0.00293667 4.32705e-06  ; scaled
+SI CHTFE 1 0.010232806 2.3917747e-05 
+SI_ CHTFE 1 0.00723569 1.69124e-05  ; scaled
+SI CHTFE_ 1 0.00723569 1.69124e-05  ; scaled
+SI_ CHTFE_ 1 0.0051164 1.19589e-05  ; scaled
+SI OTFE 1 0.005773784 5.780397e-06 
+SI_ OTFE 1 0.00408268 4.08736e-06  ; scaled
+SI OTFE_ 1 0.00408268 4.08736e-06  ; scaled
+SI_ OTFE_ 1 0.00288689 2.8902e-06  ; scaled
+SI CUrea 1 0.0084865884 1.736663e-05 
+SI_ CUrea 1 0.00600092 1.22801e-05  ; scaled
+SI CUrea_ 1 0.00600092 1.22801e-05  ; scaled
+SI_ CUrea_ 1 0.00424329 8.68331e-06  ; scaled
+SI OUrea 1 0.005902468 5.9400999e-06 
+SI_ OUrea 1 0.00417368 4.20028e-06  ; scaled
+SI OUrea_ 1 0.00417368 4.20028e-06  ; scaled
+SI_ OUrea_ 1 0.00295123 2.97005e-06  ; scaled
+SI NUrea 1 0.0070294242 9.3640547e-06 
+SI_ NUrea 1 0.00497055 6.62139e-06  ; scaled
+SI NUrea_ 1 0.00497055 6.62139e-06  ; scaled
+SI_ NUrea_ 1 0.00351471 4.68203e-06  ; scaled
+SI SI 1 0.01473796 2.2193521e-05 
+SI_ SI 1 0.0104213 1.56932e-05  ; scaled
+SI SI_ 1 0.0104213 1.56932e-05  ; scaled
+SI_ SI_ 1 0.00736898 1.10968e-05  ; scaled
+; Table 2.5.2.1
+;       GROMOS bond-stretching parameters
+;
+;
+;	Bond type code
+;	Force constant
+;	Ideal bond length
+;	Examples of usage in terms of non-bonded atom types
+;
+;
+;	ICB(H)[N]    CB[N] B0[N]
+;
+; H  -  OA      750     
+;
+; H  -  N (all) 895     
+;
+; HC  -  C      700     
+;
+; C - O (CO in heme)  2220
+;
+; C  - O        1200    
+;
+; C  - OM       1000    
+;
+; CR1  -  NR (6-ring)   1000    
+;
+; H  -  S       750     
+;
+; C  -  NT, NL  900     
+;
+; C, CR1  -  N, NR, CR1, C (peptide, 5-ring)       1000    
+;
+; C  -  N, NZ, NE       900     
+;
+; C  -  NR (no H) (6-ring)      1000    
+;
+; C  -  OA      900     
+;
+; C  -  NR (heme)       1000    
+;
+; CH2  -  C, CR1 (6-ring)       800     
+;
+; C, CR1  -  CH2, C, CR1 (6-ring)       1000    
+;
+; C, CR1, CH2  -  NR (6-ring)   800     
+;
+; CHn  -  OA    800     
+;
+; CHn  -  OM    900     
+;
+; CHn  -  OA (sugar)    600     
+;
+; CHn  -  N, NT, NL, NZ, NE     900     
+;
+; CHn  -  NR (5-ring)   600     
+;
+; CHn  -   NR (6-ring)  800     
+;
+; O, OM  -   P     900     
+;
+; O  -  S       900     
+;
+; CHn  -   CHn (sugar)  600     
+;
+; C, CHn  -   C, CHn    800     
+;
+; OA  -   P     600     
+;
+; OA  -   SI    600     
+;
+; FE  -  C (Heme)
+;
+; CH3  -   S    900     
+;
+; CH2  -   S    900     
+;
+; CH1  -   SI   600     
+;
+; NR  -   FE    120    
+;
+; NR (heme)  -  FE   120
+;
+; S  -   S      1000    
+;
+; NR  -  FE     126
+;
+; HWat  -   OWat        1110    
+;
+; HChl  -   CChl        700     
+;
+; CChl  -   CLChl       1200    
+;
+; ODmso  -   SDmso      900     
+;
+; SDmso  -   CDmso      890     
+;
+; CCl4  -   CLCl4       1200    
+;
+; CUrea  -  OUrea       1000
+;
+; CUrea  -  NUrea       900
+;
+; HWat  -   HWat        1110    
+;
+; HChl  -   CLChl        700    
+;
+; CLChl -   CLChl       1200    
+;
+; ODmso -   CDmso        890    
+;
+; CDmso -   CDmso        890    
+;
+; HMet  -   CMet         820    
+;
+; CLCl4 -   CLCl4       1200    
+;
+;---
+;       Table 2.5.3.1.
+;       GROMOS bond-angle bending parameters
+; 
+; 
+; Bond-angle type code
+; Force constant
+; Ideal bond angle
+; Example of usage in terms of non-bonded atom types
+; 
+; 
+;  ICT(H)[N]  CT[N]  (T0[N])
+;
+; NR(heme)  -  FE  -  C          90
+;
+; NR(heme)  -  FE  -  NR(heme)  100     
+;
+; H  -  S  -  CH2       95      
+;
+; CH2  -  S  -  CH3     110     
+;
+; OA  -  P  -  OA       95      
+;
+; CH2  -  S  -  S       110     
+;
+; NR, C, CR1(5-ring)    100     
+;
+; CHn  - CHn - CHn, NR(6-ring) (sugar)  60      
+;
+; CHn, OA  - CHn  - OA, NR(ring) (sugar)        68      
+;
+; H -  NL, NT  -  H, CHn  - OA  - CHn(sugar)    80      
+;
+; H  -  NL  -  C, CHn          H  -  NT  -  CHn 90      
+;
+; X  -  OA, SI  -  X    95      
+;
+; CHn,C  -  CHn  -  C, CHn, OA, OM, N, NE       110     
+;
+; OM  -  P  -  OA       95      
+;
+; CHn  -  CHn  -  C, CHn, OA, NR, NT, NL        110     
+;
+; CHn  -  CH2  -  S     110     
+;
+; NR(heme)  -  FE  - NR 10      
+;
+; H  -  N  -  CHn       90      
+;
+; CHn, C  -  C  -  OA, N, NT, NL        120     
+;
+; H  -  NE  -  CH2      90      
+;
+; CH2  -  N  -  CH1     120     
+;
+; CH3 -  N  -  C, CHn  - C  - OM        120     
+;
+; H  -  NT, NZ, NE  -  C        70      
+;
+; H  -  NT, NZ  -  H    80      
+;
+; H - N - CH3, H, HC - 6-ring, H - NT - CHn     90      
+;
+; P, SI  -  OA  -  CHn, P       95      
+;
+; N, C, CR1 (6-ring, no H)      100     
+;
+; NZ  -  C  -  NZ, NE   120     
+;
+; OM  - P  -  OM        140     
+;
+; O  -  C  -  CHn, C          CH3  -  N  -  CHn 120     
+;
+; CH1, CH2  -  N  -  C  120     
+;
+; H  - N  - C   70      
+;
+; O  - C  - OA, N, NT, NL   C - NE - CH2        120     
+;
+; FE  - NR  - CR1 (5-ring)      60      
+;
+; -     120     
+;
+; H, HC  - 5-ring       90      
+;
+; X(noH)  - 5-ring      100     
+;
+; OM  - C  - OM 120     
+;
+; 5, 6 ring connnection 100     
+;
+; SI  - OA  - SI        95      
+;
+; Fe  -  C  -  O (heme) 57
+;
+; HWat  - OWat  - HWat  92      
+;
+; HChl  - CChl  - CLChl 105     
+;
+; CLChl  - CChl  - CLChl        131     
+;
+; CDmso  - SDmso  - CDmso       110     
+;
+; CDmso  - SDmso  -  ODmso      110     
+;
+; HMet  - OMet  - CMet  95      
+;
+; CLCl4  - CCl4  - CLCl4        131     
+;
+; FTFE  -  CTFE  -  FTFE        100
+;
+; HTFE  -  OTFE  -  CHTFE        85
+;
+; OTFE  -  CHTFE  -  CTFE        97
+;
+; CHTFE  -  CTFE  -  FTFE        95
+;
+; NUrea  -  CUrea  -  NUrea     120
+;
+; OUrea  -  CUrea  -  NUrea     120
+;
+;       Table 2.5.4.1
+;       GROMOS improper (harmonic) dihedral angle parameters
+; 
+; 
+; Improper dihedral-angle type code
+; Force constant
+; Ideal improper dihedral angle
+; Example of usage
+; 
+; 
+; ICQ(H)[N] CQ[N] (Q0[N])
+;
+; planar groups 40      
+;
+; tetrahedral centres   80      
+;
+; heme iron     160     
+;
+;       Table 2.5.5.1 (Note: changes with respect to the 43A1 table)
+;       GROMOS (trigonometric) dihedral torsional angle parameters
+; 
+; 
+; Dihedral-angle type code
+; Force constant
+; Phase shift
+; Multiplicity
+; Example of usage in terms of non-bonded atom types
+; 
+; 
+; ICP(H)[N]  CP[N] PD[N] NP[N]
+; 
+; CHn-CHn-CHn-OA (sugar)  0.6
+;
+; OA-CHn-OA-CHn,H (beta sugar) 0.8
+;
+; OA-CHn-CHn-OA (sugar)	1.2
+;
+; N-CHn-CHn-OA (lipid)	1.4
+;
+; OA-CHn-CHn-OA (sugar)	2.2
+;
+; OA-CHn-OA-CHn,H (alpha sugar)  2.3
+;
+; P-O5*-C5*-C4* (dna)	0.7
+;
+; O5*-C5*-C4*-O4* (dna)	1.3
+;
+; C1-C2-CAB-CBB	(heme)	0.4
+;
+; -C-C-	1.4
+;
+; -C-OA,OE- (at ring)	1.7
+;
+; -C-OA,OE- (carboxyl)	4.0
+;
+; CHn-OE-C-CHn (ester lipid)	5.7
+;
+; -C-N,NT,NE,NZ,NR-	8.0
+;
+; -C-CR1- (6-ring)	10.0
+;
+; -CH1(sugar)-NR(base)	0.0
+;
+; O-CH1-CHn-no O	0.1
+;
+; O-CH1-CHn-O	0.5
+;
+; -OA-P-	0.75
+;
+; O-P-O- (dna, lipids)	1.2
+;
+; -S-S-	4.0
+;
+; -OA-P-	0.25
+;
+; -CHn-OA(no sugar)- 0.3
+;
+; HTFE-OTFE-CHTFE-CTFE	0.3
+;
+; O5*-C5*-C4*-O4* (dna)	0.6
+;
+; -CH2-S-	0.7
+;
+; O-P-O- (dna, lipids)	0.8
+;
+; OA-CHn-OA-CHn,H (alpha sugar)	0.9
+;
+; -C,CHn,SI-	0.9
+;
+; CHn-CHn-OA-H (sugar)	0.9
+;
+; HC-C-S-	1.0
+;
+; AO-CHn-OA-CHn,H (beta sugar)
+;
+; HC-C-C-	1.3
+;
+; -CHn,SI-CHn-	1.4
+;
+; OA-CHn-CHn-OA (sugar)	1.8
+;
+; N-CHn-CHn-OA (lipid)	2.1
+;
+; OA-CHn-CHn-OA (sugar)	2.3
+;
+; -NR-FE-	0.0
+;
+; -CHn-N,NE-	0.24
+;
+; -CHn-C,NR(ring), CR1-	0.24
+;
+; -CHn-NT-	0.9
+;
+; get the constraint distances for dummy atom constructions
+
+; These constraints are used for vsite constructions as generated by pdb2gmx.
+; Values depend on the details of the forcefield, vis. bondlengths and angles
+; These parameters are designed to be used with the GROMOS96 forcefields
+; G43a1, G43a2 and G43b1.
+
+; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass,
+; since an increased hydrogen mass translates into increased momentum of
+; inertia which translates into a larger distance between the dummy masses.
+; now the constraints for the rigid NH3 groups
+; now the constraints for the rigid CH3 groups
+; and the angle-constraints for OH and SH groups in proteins:
+
+[ constrainttypes ] 
+; now the constraints for the rigid NH3 groups
+ MNH3    C    2   0.144494 
+ MNH3  CH1    2   0.158002 
+ MNH3  CH2    2   0.158002 
+ MNH3 MNH3    2   0.079442 
+; and the angle-constraints for OH and SH groups in proteins:
+  CH2    H    2   0.19849 
+  CH1    H    2   0.19849 
+    C    H    2   0.19849 
+    P    H    2   0.21603 
+
+; bond-, angle- and dihedraltypes for specbonds:
+[ bondtypes ] 
+S      S       2    0.2040  5.0300e+06 
+NR     FE      2    0.198  0.6400e+06 
+
+[ angletypes ] 
+CH1    CH2    S     2   113.00      545.00 
+CH2    S      S     2   104.00      490.00 
+CR1    NR    FE     2	125.00      375.00 
+NR     FE    NR     2   115.00       50.00 
+
+[ dihedraltypes ] 
+S      S      1   0.000       16.7          2 
+NR     FE     1   0.000        0.0          4 
+CH2    S      1   0.000       2.93          3 
+
+[ atomtypes ] 
+;name     mass     charge ptype  c6           c12
+;
+LO 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS
+LO_ LO 15.9994 0.000 A 0.001182 7.95e-07  ; scaled
+LOM 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS
+LOM_ LOM 15.9994 0.000 A 0.001182 7.95e-07  ; scaled
+LNL 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS
+LNL_ LNL 14.0067 0.000 A 0.0016765 1.9755e-06  ; scaled
+LC 12.0110 0.000 A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS
+LC_ LC 12.0110 0.000 A 0.002444 6.795e-06  ; scaled
+LH1 13.0190 0.000 A 4.03100e-03 1.21400e-05 ;CH1, OPLS
+LH1_ LH1 13.0190 0.000 A 0.0020155 6.07e-06  ; scaled
+LH2 14.0270 0.000 A 7.00200e-03 2.48300e-05 ;CH2, OPLS
+LH2_ LH2 14.0270 0.000 A 0.003501 1.2415e-05  ; scaled
+LP 30.9738 0.000 A 9.16000e-03 2.50700e-05 ;phosphor, OPLS
+LP_ LP 30.9738 0.000 A 0.00458 1.2535e-05  ; scaled
+LOS 15.9994 0.000 A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS
+LOS_ LOS 15.9994 0.000 A 0.0012815 9.34e-07  ; scaled
+LP2 14.0270 0.000 A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ
+LP2_ LP2 14.0270 0.000 A 0.002937 1.1325e-05  ; scaled
+LP3 15.0350 0.000 A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ
+LP3_ LP3 15.0350 0.000 A 0.0043885 1.6925e-05  ; scaled
+LC3 15.0350 0.000 A 9.35700e-03 3.60900e-05 ;CH3, OPLS
+LC3_ LC3 15.0350 0.000 A 0.0046785 1.8045e-05  ; scaled
+LC2 14.0270 0.000 A 5.94700e-03 1.79000e-05 ;CH2, OPLS
+LC2_ LC2 14.0270 0.000 A 0.0029735 8.95e-06  ; scaled
+
+[ nonbond_params ] 
+; i    j    func    c6           c12
+LO LO 1 2.364000e-03 1.590000e-06 
+LO_ LO 1 0.0016716 1.1243e-06  ; scaled
+LO LO_ 1 0.0016716 1.1243e-06  ; scaled
+LO_ LO_ 1 0.001182 7.95e-07  ; scaled
+LO LOM 1 2.364000e-03 1.590000e-06 
+LO_ LOM 1 0.0016716 1.1243e-06  ; scaled
+LO LOM_ 1 0.0016716 1.1243e-06  ; scaled
+LO_ LOM_ 1 0.001182 7.95e-07  ; scaled
+LO LNL 1 2.815403e-03 2.506410e-06 
+LO_ LNL 1 0.00199079 1.7723e-06  ; scaled
+LO LNL_ 1 0.00199079 1.7723e-06  ; scaled
+LO_ LNL_ 1 0.0014077 1.25321e-06  ; scaled
+LO LC 1 3.399299e-03 4.648452e-06 
+LO_ LC 1 0.00240367 3.28695e-06  ; scaled
+LO LC_ 1 0.00240367 3.28695e-06  ; scaled
+LO_ LC_ 1 0.00169965 2.32423e-06  ; scaled
+LO LH1 1 3.086954e-03 4.393472e-06 
+LO_ LH1 1 0.00218281 3.10665e-06  ; scaled
+LO LH1_ 1 0.00218281 3.10665e-06  ; scaled
+LO_ LH1_ 1 0.00154348 2.19674e-06  ; scaled
+LO LH2 1 4.068505e-03 6.283287e-06 
+LO_ LH2 1 0.00287687 4.44295e-06  ; scaled
+LO LH2_ 1 0.00287687 4.44295e-06  ; scaled
+LO_ LH2_ 1 0.00203425 3.14164e-06  ; scaled
+LO LP 1 4.653411e-03 6.313580e-06 
+LO_ LP 1 0.00329046 4.46438e-06  ; scaled
+LO LP_ 1 0.00329046 4.46438e-06  ; scaled
+LO_ LP_ 1 0.00232671 3.15679e-06  ; scaled
+LO LOS 1 2.461490e-03 1.723404e-06 
+LO_ LOS 1 0.00174054 1.21863e-06  ; scaled
+LO LOS_ 1 0.00174054 1.21863e-06  ; scaled
+LO_ LOS_ 1 0.00123075 8.61702e-07  ; scaled
+LO LP2 1 3.726410e-03 6.001125e-06 
+LO_ LP2 1 0.00263497 4.24344e-06  ; scaled
+LO LP2_ 1 0.00263497 4.24344e-06  ; scaled
+LO_ LP2_ 1 0.0018632 3.00056e-06  ; scaled
+LO LP3 1 4.555088e-03 7.336313e-06 
+LO_ LP3 1 0.00322093 5.18756e-06  ; scaled
+LO LP3_ 1 0.00322093 5.18756e-06  ; scaled
+LO_ LP3_ 1 0.00227754 3.66816e-06  ; scaled
+LO LC3 1 4.703185e-03 7.575163e-06 
+LO_ LC3 1 0.00332565 5.35645e-06  ; scaled
+LO LC3_ 1 0.00332565 5.35645e-06  ; scaled
+LO_ LC3_ 1 0.00235159 3.78758e-06  ; scaled
+LO LC2 1 3.749494e-03 5.334885e-06 
+LO_ LC2 1 0.00265129 3.77233e-06  ; scaled
+LO LC2_ 1 0.00265129 3.77233e-06  ; scaled
+LO_ LC2_ 1 0.00187475 2.66744e-06  ; scaled
+LOM LO 1 2.364000e-03 1.590000e-06 
+LOM_ LO 1 0.0016716 1.1243e-06  ; scaled
+LOM LO_ 1 0.0016716 1.1243e-06  ; scaled
+LOM_ LO_ 1 0.001182 7.95e-07  ; scaled
+LOM LOM 1 2.364000e-03 1.590000e-06 
+LOM_ LOM 1 0.0016716 1.1243e-06  ; scaled
+LOM LOM_ 1 0.0016716 1.1243e-06  ; scaled
+LOM_ LOM_ 1 0.001182 7.95e-07  ; scaled
+LOM LNL 1 2.815403e-03 2.506410e-06 
+LOM_ LNL 1 0.00199079 1.7723e-06  ; scaled
+LOM LNL_ 1 0.00199079 1.7723e-06  ; scaled
+LOM_ LNL_ 1 0.0014077 1.25321e-06  ; scaled
+LOM LC 1 3.399299e-03 4.648452e-06 
+LOM_ LC 1 0.00240367 3.28695e-06  ; scaled
+LOM LC_ 1 0.00240367 3.28695e-06  ; scaled
+LOM_ LC_ 1 0.00169965 2.32423e-06  ; scaled
+LOM LH1 1 3.086954e-03 4.393472e-06 
+LOM_ LH1 1 0.00218281 3.10665e-06  ; scaled
+LOM LH1_ 1 0.00218281 3.10665e-06  ; scaled
+LOM_ LH1_ 1 0.00154348 2.19674e-06  ; scaled
+LOM LH2 1 4.068505e-03 6.283287e-06 
+LOM_ LH2 1 0.00287687 4.44295e-06  ; scaled
+LOM LH2_ 1 0.00287687 4.44295e-06  ; scaled
+LOM_ LH2_ 1 0.00203425 3.14164e-06  ; scaled
+LOM LP 1 4.653411e-03 6.313580e-06 
+LOM_ LP 1 0.00329046 4.46438e-06  ; scaled
+LOM LP_ 1 0.00329046 4.46438e-06  ; scaled
+LOM_ LP_ 1 0.00232671 3.15679e-06  ; scaled
+LOM LOS 1 2.461490e-03 1.723404e-06 
+LOM_ LOS 1 0.00174054 1.21863e-06  ; scaled
+LOM LOS_ 1 0.00174054 1.21863e-06  ; scaled
+LOM_ LOS_ 1 0.00123075 8.61702e-07  ; scaled
+LOM LP2 1 3.726410e-03 6.001125e-06 
+LOM_ LP2 1 0.00263497 4.24344e-06  ; scaled
+LOM LP2_ 1 0.00263497 4.24344e-06  ; scaled
+LOM_ LP2_ 1 0.0018632 3.00056e-06  ; scaled
+LOM LP3 1 4.555088e-03 7.336313e-06 
+LOM_ LP3 1 0.00322093 5.18756e-06  ; scaled
+LOM LP3_ 1 0.00322093 5.18756e-06  ; scaled
+LOM_ LP3_ 1 0.00227754 3.66816e-06  ; scaled
+LOM LC3 1 4.703185e-03 7.575163e-06 
+LOM_ LC3 1 0.00332565 5.35645e-06  ; scaled
+LOM LC3_ 1 0.00332565 5.35645e-06  ; scaled
+LOM_ LC3_ 1 0.00235159 3.78758e-06  ; scaled
+LOM LC2 1 3.749494e-03 5.334885e-06 
+LOM_ LC2 1 0.00265129 3.77233e-06  ; scaled
+LOM LC2_ 1 0.00265129 3.77233e-06  ; scaled
+LOM_ LC2_ 1 0.00187475 2.66744e-06  ; scaled
+LNL LO 1 2.815403e-03 2.506410e-06 
+LNL_ LO 1 0.00199079 1.7723e-06  ; scaled
+LNL LO_ 1 0.00199079 1.7723e-06  ; scaled
+LNL_ LO_ 1 0.0014077 1.25321e-06  ; scaled
+LNL LOM 1 2.815403e-03 2.506410e-06 
+LNL_ LOM 1 0.00199079 1.7723e-06  ; scaled
+LNL LOM_ 1 0.00199079 1.7723e-06  ; scaled
+LNL_ LOM_ 1 0.0014077 1.25321e-06  ; scaled
+LNL LNL 1 3.353000e-03 3.951000e-06 
+LNL_ LNL 1 0.00237093 2.79378e-06  ; scaled
+LNL LNL_ 1 0.00237093 2.79378e-06  ; scaled
+LNL_ LNL_ 1 0.0016765 1.9755e-06  ; scaled
+LNL LC 1 4.048390e-03 7.327625e-06 
+LNL_ LC 1 0.00286264 5.18141e-06  ; scaled
+LNL LC_ 1 0.00286264 5.18141e-06  ; scaled
+LNL_ LC_ 1 0.00202419 3.66381e-06  ; scaled
+LNL LH1 1 3.676404e-03 6.925687e-06 
+LNL_ LH1 1 0.00259961 4.8972e-06  ; scaled
+LNL LH1_ 1 0.00259961 4.8972e-06  ; scaled
+LNL_ LH1_ 1 0.0018382 3.46284e-06  ; scaled
+LNL LH2 1 4.845380e-03 9.904713e-06 
+LNL_ LH2 1 0.0034262 7.00369e-06  ; scaled
+LNL LH2_ 1 0.0034262 7.00369e-06  ; scaled
+LNL_ LH2_ 1 0.00242269 4.95236e-06  ; scaled
+LNL LP 1 5.541974e-03 9.952465e-06 
+LNL_ LP 1 0.00391877 7.03746e-06  ; scaled
+LNL LP_ 1 0.00391877 7.03746e-06  ; scaled
+LNL_ LP_ 1 0.00277099 4.97623e-06  ; scaled
+LNL LOS 1 2.931508e-03 2.716702e-06 
+LNL_ LOS 1 0.00207289 1.921e-06  ; scaled
+LNL LOS_ 1 0.00207289 1.921e-06  ; scaled
+LNL_ LOS_ 1 0.00146575 1.35835e-06  ; scaled
+LNL LP2 1 4.437963e-03 9.459924e-06 
+LNL_ LP2 1 0.00313811 6.68918e-06  ; scaled
+LNL LP2_ 1 0.00313811 6.68918e-06  ; scaled
+LNL_ LP2_ 1 0.00221898 4.72996e-06  ; scaled
+LNL LP3 1 5.424876e-03 1.156466e-05 
+LNL_ LP3 1 0.00383597 8.17745e-06  ; scaled
+LNL LP3_ 1 0.00383597 8.17745e-06  ; scaled
+LNL_ LP3_ 1 0.00271244 5.78233e-06  ; scaled
+LNL LC3 1 5.601251e-03 1.194117e-05 
+LNL_ LC3 1 0.00396068 8.44368e-06  ; scaled
+LNL LC3_ 1 0.00396068 8.44368e-06  ; scaled
+LNL_ LC3_ 1 0.00280063 5.97058e-06  ; scaled
+LNL LC2 1 4.465455e-03 8.409691e-06 
+LNL_ LC2 1 0.00315755 5.94655e-06  ; scaled
+LNL LC2_ 1 0.00315755 5.94655e-06  ; scaled
+LNL_ LC2_ 1 0.00223273 4.20485e-06  ; scaled
+LC LO 1 3.399299e-03 4.648452e-06 
+LC_ LO 1 0.00240367 3.28695e-06  ; scaled
+LC LO_ 1 0.00240367 3.28695e-06  ; scaled
+LC_ LO_ 1 0.00169965 2.32423e-06  ; scaled
+LC LOM 1 3.399299e-03 4.648452e-06 
+LC_ LOM 1 0.00240367 3.28695e-06  ; scaled
+LC LOM_ 1 0.00240367 3.28695e-06  ; scaled
+LC_ LOM_ 1 0.00169965 2.32423e-06  ; scaled
+LC LNL 1 4.048390e-03 7.327625e-06 
+LC_ LNL 1 0.00286264 5.18141e-06  ; scaled
+LC LNL_ 1 0.00286264 5.18141e-06  ; scaled
+LC_ LNL_ 1 0.00202419 3.66381e-06  ; scaled
+LC LC 1 4.888000e-03 1.359000e-05 
+LC_ LC 1 0.00345634 9.60958e-06  ; scaled
+LC LC_ 1 0.00345634 9.60958e-06  ; scaled
+LC_ LC_ 1 0.002444 6.795e-06  ; scaled
+LC LH1 1 4.438865e-03 1.284456e-05 
+LC_ LH1 1 0.00313875 9.08248e-06  ; scaled
+LC LH1_ 1 0.00313875 9.08248e-06  ; scaled
+LC_ LH1_ 1 0.00221943 6.42228e-06  ; scaled
+LC LH2 1 5.850280e-03 1.836953e-05 
+LC_ LH2 1 0.00413677 1.29892e-05  ; scaled
+LC LH2_ 1 0.00413677 1.29892e-05  ; scaled
+LC_ LH2_ 1 0.00292514 9.18476e-06  ; scaled
+LC LP 1 6.691343e-03 1.845810e-05 
+LC_ LP 1 0.00473149 1.30518e-05  ; scaled
+LC LP_ 1 0.00473149 1.30518e-05  ; scaled
+LC_ LP_ 1 0.00334567 9.22905e-06  ; scaled
+LC LOS 1 3.539483e-03 5.038464e-06 
+LC_ LOS 1 0.00250279 3.56273e-06  ; scaled
+LC LOS_ 1 0.00250279 3.56273e-06  ; scaled
+LC_ LOS_ 1 0.00176974 2.51923e-06  ; scaled
+LC LP2 1 5.358368e-03 1.754461e-05 
+LC_ LP2 1 0.00378894 1.24059e-05  ; scaled
+LC LP2_ 1 0.00378894 1.24059e-05  ; scaled
+LC_ LP2_ 1 0.00267918 8.7723e-06  ; scaled
+LC LP3 1 6.549960e-03 2.144811e-05 
+LC_ LP3 1 0.00463152 1.51661e-05  ; scaled
+LC LP3_ 1 0.00463152 1.51661e-05  ; scaled
+LC_ LP3_ 1 0.00327498 1.07241e-05  ; scaled
+LC LC3 1 6.762914e-03 2.214640e-05 
+LC_ LC3 1 0.0047821 1.56599e-05  ; scaled
+LC LC3_ 1 0.0047821 1.56599e-05  ; scaled
+LC_ LC3_ 1 0.00338146 1.10732e-05  ; scaled
+LC LC2 1 5.391561e-03 1.559683e-05 
+LC_ LC2 1 0.00381241 1.10286e-05  ; scaled
+LC LC2_ 1 0.00381241 1.10286e-05  ; scaled
+LC_ LC2_ 1 0.00269578 7.79842e-06  ; scaled
+LH1 LO 1 3.086954e-03 4.393472e-06 
+LH1_ LO 1 0.00218281 3.10665e-06  ; scaled
+LH1 LO_ 1 0.00218281 3.10665e-06  ; scaled
+LH1_ LO_ 1 0.00154348 2.19674e-06  ; scaled
+LH1 LOM 1 3.086954e-03 4.393472e-06 
+LH1_ LOM 1 0.00218281 3.10665e-06  ; scaled
+LH1 LOM_ 1 0.00218281 3.10665e-06  ; scaled
+LH1_ LOM_ 1 0.00154348 2.19674e-06  ; scaled
+LH1 LNL 1 3.676404e-03 6.925687e-06 
+LH1_ LNL 1 0.00259961 4.8972e-06  ; scaled
+LH1 LNL_ 1 0.00259961 4.8972e-06  ; scaled
+LH1_ LNL_ 1 0.0018382 3.46284e-06  ; scaled
+LH1 LC 1 4.438865e-03 1.284456e-05 
+LH1_ LC 1 0.00313875 9.08248e-06  ; scaled
+LH1 LC_ 1 0.00313875 9.08248e-06  ; scaled
+LH1_ LC_ 1 0.00221943 6.42228e-06  ; scaled
+LH1 LH1 1 4.031000e-03 1.214000e-05 
+LH1_ LH1 1 0.00285035 8.58428e-06  ; scaled
+LH1 LH1_ 1 0.00285035 8.58428e-06  ; scaled
+LH1_ LH1_ 1 0.0020155 6.07e-06  ; scaled
+LH1 LH2 1 5.312727e-03 1.736192e-05 
+LH1_ LH2 1 0.00375667 1.22767e-05  ; scaled
+LH1 LH2_ 1 0.00375667 1.22767e-05  ; scaled
+LH1_ LH2_ 1 0.00265636 8.68096e-06  ; scaled
+LH1 LP 1 6.076509e-03 1.744562e-05 
+LH1_ LP 1 0.00429674 1.23359e-05  ; scaled
+LH1 LP_ 1 0.00429674 1.23359e-05  ; scaled
+LH1_ LP_ 1 0.00303825 8.72281e-06  ; scaled
+LH1 LOS 1 3.214258e-03 4.762092e-06 
+LH1_ LOS 1 0.00227282 3.36731e-06  ; scaled
+LH1 LOS_ 1 0.00227282 3.36731e-06  ; scaled
+LH1_ LOS_ 1 0.00160713 2.38105e-06  ; scaled
+LH1 LP2 1 4.866014e-03 1.658225e-05 
+LH1_ LP2 1 0.00344079 1.17254e-05  ; scaled
+LH1 LP2_ 1 0.00344079 1.17254e-05  ; scaled
+LH1_ LP2_ 1 0.00243301 8.29112e-06  ; scaled
+LH1 LP3 1 5.948117e-03 2.027163e-05 
+LH1_ LP3 1 0.00420595 1.43342e-05  ; scaled
+LH1 LP3_ 1 0.00420595 1.43342e-05  ; scaled
+LH1_ LP3_ 1 0.00297406 1.01358e-05  ; scaled
+LH1 LC3 1 6.141504e-03 2.093162e-05 
+LH1_ LC3 1 0.0043427 1.48009e-05  ; scaled
+LH1 LC3_ 1 0.0043427 1.48009e-05  ; scaled
+LH1_ LC3_ 1 0.00307075 1.04658e-05  ; scaled
+LH1 LC2 1 4.896157e-03 1.474130e-05 
+LH1_ LC2 1 0.00346211 1.04237e-05  ; scaled
+LH1 LC2_ 1 0.00346211 1.04237e-05  ; scaled
+LH1_ LC2_ 1 0.00244808 7.37065e-06  ; scaled
+LH2 LO 1 4.068505e-03 6.283287e-06 
+LH2_ LO 1 0.00287687 4.44295e-06  ; scaled
+LH2 LO_ 1 0.00287687 4.44295e-06  ; scaled
+LH2_ LO_ 1 0.00203425 3.14164e-06  ; scaled
+LH2 LOM 1 4.068505e-03 6.283287e-06 
+LH2_ LOM 1 0.00287687 4.44295e-06  ; scaled
+LH2 LOM_ 1 0.00287687 4.44295e-06  ; scaled
+LH2_ LOM_ 1 0.00203425 3.14164e-06  ; scaled
+LH2 LNL 1 4.845380e-03 9.904713e-06 
+LH2_ LNL 1 0.0034262 7.00369e-06  ; scaled
+LH2 LNL_ 1 0.0034262 7.00369e-06  ; scaled
+LH2_ LNL_ 1 0.00242269 4.95236e-06  ; scaled
+LH2 LC 1 5.850280e-03 1.836953e-05 
+LH2_ LC 1 0.00413677 1.29892e-05  ; scaled
+LH2 LC_ 1 0.00413677 1.29892e-05  ; scaled
+LH2_ LC_ 1 0.00292514 9.18476e-06  ; scaled
+LH2 LH1 1 5.312727e-03 1.736192e-05 
+LH2_ LH1 1 0.00375667 1.22767e-05  ; scaled
+LH2 LH1_ 1 0.00375667 1.22767e-05  ; scaled
+LH2_ LH1_ 1 0.00265636 8.68096e-06  ; scaled
+LH2 LH2 1 7.002000e-03 2.483000e-05 
+LH2_ LH2 1 0.00495116 1.75575e-05  ; scaled
+LH2 LH2_ 1 0.00495116 1.75575e-05  ; scaled
+LH2_ LH2_ 1 0.003501 1.2415e-05  ; scaled
+LH2 LP 1 8.008640e-03 2.494971e-05 
+LH2_ LP 1 0.00566296 1.76421e-05  ; scaled
+LH2 LP_ 1 0.00566296 1.76421e-05  ; scaled
+LH2_ LP_ 1 0.00400432 1.24749e-05  ; scaled
+LH2 LOS 1 4.236287e-03 6.810466e-06 
+LH2_ LOS 1 0.00299551 4.81573e-06  ; scaled
+LH2 LOS_ 1 0.00299551 4.81573e-06  ; scaled
+LH2_ LOS_ 1 0.00211814 3.40523e-06  ; scaled
+LH2 LP2 1 6.413247e-03 2.371497e-05 
+LH2_ LP2 1 0.00453485 1.6769e-05  ; scaled
+LH2 LP2_ 1 0.00453485 1.6769e-05  ; scaled
+LH2_ LP2_ 1 0.00320662 1.18575e-05  ; scaled
+LH2 LP3 1 7.839423e-03 2.899130e-05 
+LH2_ LP3 1 0.00554331 2.04999e-05  ; scaled
+LH2 LP3_ 1 0.00554331 2.04999e-05  ; scaled
+LH2_ LP3_ 1 0.00391971 1.44957e-05  ; scaled
+LH2 LC3 1 8.094301e-03 2.993518e-05 
+LH2_ LC3 1 0.00572354 2.11674e-05  ; scaled
+LH2 LC3_ 1 0.00572354 2.11674e-05  ; scaled
+LH2_ LC3_ 1 0.00404715 1.49676e-05  ; scaled
+LH2 LC2 1 6.452976e-03 2.108215e-05 
+LH2_ LC2 1 0.00456294 1.49073e-05  ; scaled
+LH2 LC2_ 1 0.00456294 1.49073e-05  ; scaled
+LH2_ LC2_ 1 0.00322649 1.05411e-05  ; scaled
+LP LO 1 4.653411e-03 6.313580e-06 
+LP_ LO 1 0.00329046 4.46438e-06  ; scaled
+LP LO_ 1 0.00329046 4.46438e-06  ; scaled
+LP_ LO_ 1 0.00232671 3.15679e-06  ; scaled
+LP LOM 1 4.653411e-03 6.313580e-06 
+LP_ LOM 1 0.00329046 4.46438e-06  ; scaled
+LP LOM_ 1 0.00329046 4.46438e-06  ; scaled
+LP_ LOM_ 1 0.00232671 3.15679e-06  ; scaled
+LP LNL 1 5.541974e-03 9.952465e-06 
+LP_ LNL 1 0.00391877 7.03746e-06  ; scaled
+LP LNL_ 1 0.00391877 7.03746e-06  ; scaled
+LP_ LNL_ 1 0.00277099 4.97623e-06  ; scaled
+LP LC 1 6.691343e-03 1.845810e-05 
+LP_ LC 1 0.00473149 1.30518e-05  ; scaled
+LP LC_ 1 0.00473149 1.30518e-05  ; scaled
+LP_ LC_ 1 0.00334567 9.22905e-06  ; scaled
+LP LH1 1 6.076509e-03 1.744562e-05 
+LP_ LH1 1 0.00429674 1.23359e-05  ; scaled
+LP LH1_ 1 0.00429674 1.23359e-05  ; scaled
+LP_ LH1_ 1 0.00303825 8.72281e-06  ; scaled
+LP LH2 1 8.008640e-03 2.494971e-05 
+LP_ LH2 1 0.00566296 1.76421e-05  ; scaled
+LP LH2_ 1 0.00566296 1.76421e-05  ; scaled
+LP_ LH2_ 1 0.00400432 1.24749e-05  ; scaled
+LP LP 1 9.159999e-03 2.507000e-05 
+LP_ LP 1 0.0064771 1.77272e-05  ; scaled
+LP LP_ 1 0.0064771 1.77272e-05  ; scaled
+LP_ LP_ 1 0.00458 1.2535e-05  ; scaled
+LP LOS 1 4.845315e-03 6.843301e-06 
+LP_ LOS 1 0.00342616 4.83894e-06  ; scaled
+LP LOS_ 1 0.00342616 4.83894e-06  ; scaled
+LP_ LOS_ 1 0.00242266 3.42165e-06  ; scaled
+LP LP2 1 7.335246e-03 2.382930e-05 
+LP_ LP2 1 0.0051868 1.68499e-05  ; scaled
+LP LP2_ 1 0.0051868 1.68499e-05  ; scaled
+LP_ LP2_ 1 0.00366762 1.19146e-05  ; scaled
+LP LP3 1 8.966454e-03 2.913107e-05 
+LP_ LP3 1 0.00634024 2.05988e-05  ; scaled
+LP LP3_ 1 0.00634024 2.05988e-05  ; scaled
+LP_ LP3_ 1 0.00448323 1.45655e-05  ; scaled
+LP LC3 1 9.257976e-03 3.007950e-05 
+LP_ LC3 1 0.00654638 2.12694e-05  ; scaled
+LP LC3_ 1 0.00654638 2.12694e-05  ; scaled
+LP_ LC3_ 1 0.00462899 1.50397e-05  ; scaled
+LP LC2 1 7.380685e-03 2.118379e-05 
+LP_ LC2 1 0.00521893 1.49792e-05  ; scaled
+LP LC2_ 1 0.00521893 1.49792e-05  ; scaled
+LP_ LC2_ 1 0.00369034 1.05919e-05  ; scaled
+LOS LO 1 2.461490e-03 1.723404e-06 
+LOS_ LO 1 0.00174054 1.21863e-06  ; scaled
+LOS LO_ 1 0.00174054 1.21863e-06  ; scaled
+LOS_ LO_ 1 0.00123075 8.61702e-07  ; scaled
+LOS LOM 1 2.461490e-03 1.723404e-06 
+LOS_ LOM 1 0.00174054 1.21863e-06  ; scaled
+LOS LOM_ 1 0.00174054 1.21863e-06  ; scaled
+LOS_ LOM_ 1 0.00123075 8.61702e-07  ; scaled
+LOS LNL 1 2.931508e-03 2.716702e-06 
+LOS_ LNL 1 0.00207289 1.921e-06  ; scaled
+LOS LNL_ 1 0.00207289 1.921e-06  ; scaled
+LOS_ LNL_ 1 0.00146575 1.35835e-06  ; scaled
+LOS LC 1 3.539483e-03 5.038464e-06 
+LOS_ LC 1 0.00250279 3.56273e-06  ; scaled
+LOS LC_ 1 0.00250279 3.56273e-06  ; scaled
+LOS_ LC_ 1 0.00176974 2.51923e-06  ; scaled
+LOS LH1 1 3.214258e-03 4.762092e-06 
+LOS_ LH1 1 0.00227282 3.36731e-06  ; scaled
+LOS LH1_ 1 0.00227282 3.36731e-06  ; scaled
+LOS_ LH1_ 1 0.00160713 2.38105e-06  ; scaled
+LOS LH2 1 4.236287e-03 6.810466e-06 
+LOS_ LH2 1 0.00299551 4.81573e-06  ; scaled
+LOS LH2_ 1 0.00299551 4.81573e-06  ; scaled
+LOS_ LH2_ 1 0.00211814 3.40523e-06  ; scaled
+LOS LP 1 4.845315e-03 6.843301e-06 
+LOS_ LP 1 0.00342616 4.83894e-06  ; scaled
+LOS LP_ 1 0.00342616 4.83894e-06  ; scaled
+LOS_ LP_ 1 0.00242266 3.42165e-06  ; scaled
+LOS LOS 1 2.563000e-03 1.868000e-06 
+LOS_ LOS 1 0.00181231 1.32088e-06  ; scaled
+LOS LOS_ 1 0.00181231 1.32088e-06  ; scaled
+LOS_ LOS_ 1 0.0012815 9.34e-07  ; scaled
+LOS LP2 1 3.880085e-03 6.504630e-06 
+LOS_ LP2 1 0.00274363 4.59947e-06  ; scaled
+LOS LP2_ 1 0.00274363 4.59947e-06  ; scaled
+LOS_ LP2_ 1 0.00194004 3.25231e-06  ; scaled
+LOS LP3 1 4.742937e-03 7.951842e-06 
+LOS_ LP3 1 0.00335376 5.6228e-06  ; scaled
+LOS LP3_ 1 0.00335376 5.6228e-06  ; scaled
+LOS_ LP3_ 1 0.00237147 3.97592e-06  ; scaled
+LOS LC3 1 4.897141e-03 8.210733e-06 
+LOS_ LC3 1 0.0034628 5.80586e-06  ; scaled
+LOS LC3_ 1 0.0034628 5.80586e-06  ; scaled
+LOS_ LC3_ 1 0.00244857 4.10537e-06  ; scaled
+LOS LC2 1 3.904121e-03 5.782491e-06 
+LOS_ LC2 1 0.00276063 4.08884e-06  ; scaled
+LOS LC2_ 1 0.00276063 4.08884e-06  ; scaled
+LOS_ LC2_ 1 0.00195206 2.89125e-06  ; scaled
+LP2 LO 1 3.726410e-03 6.001125e-06 
+LP2_ LO 1 0.00263497 4.24344e-06  ; scaled
+LP2 LO_ 1 0.00263497 4.24344e-06  ; scaled
+LP2_ LO_ 1 0.0018632 3.00056e-06  ; scaled
+LP2 LOM 1 3.726410e-03 6.001125e-06 
+LP2_ LOM 1 0.00263497 4.24344e-06  ; scaled
+LP2 LOM_ 1 0.00263497 4.24344e-06  ; scaled
+LP2_ LOM_ 1 0.0018632 3.00056e-06  ; scaled
+LP2 LNL 1 4.437963e-03 9.459924e-06 
+LP2_ LNL 1 0.00313811 6.68918e-06  ; scaled
+LP2 LNL_ 1 0.00313811 6.68918e-06  ; scaled
+LP2_ LNL_ 1 0.00221898 4.72996e-06  ; scaled
+LP2 LC 1 5.358368e-03 1.754461e-05 
+LP2_ LC 1 0.00378894 1.24059e-05  ; scaled
+LP2 LC_ 1 0.00378894 1.24059e-05  ; scaled
+LP2_ LC_ 1 0.00267918 8.7723e-06  ; scaled
+LP2 LH1 1 4.866014e-03 1.658225e-05 
+LP2_ LH1 1 0.00344079 1.17254e-05  ; scaled
+LP2 LH1_ 1 0.00344079 1.17254e-05  ; scaled
+LP2_ LH1_ 1 0.00243301 8.29112e-06  ; scaled
+LP2 LH2 1 6.413247e-03 2.371497e-05 
+LP2_ LH2 1 0.00453485 1.6769e-05  ; scaled
+LP2 LH2_ 1 0.00453485 1.6769e-05  ; scaled
+LP2_ LH2_ 1 0.00320662 1.18575e-05  ; scaled
+LP2 LP 1 7.335246e-03 2.382930e-05 
+LP2_ LP 1 0.0051868 1.68499e-05  ; scaled
+LP2 LP_ 1 0.0051868 1.68499e-05  ; scaled
+LP2_ LP_ 1 0.00366762 1.19146e-05  ; scaled
+LP2 LOS 1 3.880085e-03 6.504630e-06 
+LP2_ LOS 1 0.00274363 4.59947e-06  ; scaled
+LP2 LOS_ 1 0.00274363 4.59947e-06  ; scaled
+LP2_ LOS_ 1 0.00194004 3.25231e-06  ; scaled
+LP2 LP2 1 5.874000e-03 2.265000e-05 
+LP2_ LP2 1 0.00415355 1.6016e-05  ; scaled
+LP2 LP2_ 1 0.00415355 1.6016e-05  ; scaled
+LP2_ LP2_ 1 0.002937 1.1325e-05  ; scaled
+LP2 LP3 1 7.180257e-03 2.768939e-05 
+LP2_ LP3 1 0.00507721 1.95794e-05  ; scaled
+LP2 LP3_ 1 0.00507721 1.95794e-05  ; scaled
+LP2_ LP3_ 1 0.00359013 1.38447e-05  ; scaled
+LP2 LC3 1 7.413704e-03 2.859088e-05 
+LP2_ LC3 1 0.00524228 2.02168e-05  ; scaled
+LP2 LC3_ 1 0.00524228 2.02168e-05  ; scaled
+LP2_ LC3_ 1 0.00370685 1.42954e-05  ; scaled
+LP2 LC2 1 5.910387e-03 2.013542e-05 
+LP2_ LC2 1 0.00417927 1.42379e-05  ; scaled
+LP2 LC2_ 1 0.00417927 1.42379e-05  ; scaled
+LP2_ LC2_ 1 0.00295519 1.00677e-05  ; scaled
+LP3 LO 1 4.555088e-03 7.336313e-06 
+LP3_ LO 1 0.00322093 5.18756e-06  ; scaled
+LP3 LO_ 1 0.00322093 5.18756e-06  ; scaled
+LP3_ LO_ 1 0.00227754 3.66816e-06  ; scaled
+LP3 LOM 1 4.555088e-03 7.336313e-06 
+LP3_ LOM 1 0.00322093 5.18756e-06  ; scaled
+LP3 LOM_ 1 0.00322093 5.18756e-06  ; scaled
+LP3_ LOM_ 1 0.00227754 3.66816e-06  ; scaled
+LP3 LNL 1 5.424876e-03 1.156466e-05 
+LP3_ LNL 1 0.00383597 8.17745e-06  ; scaled
+LP3 LNL_ 1 0.00383597 8.17745e-06  ; scaled
+LP3_ LNL_ 1 0.00271244 5.78233e-06  ; scaled
+LP3 LC 1 6.549960e-03 2.144811e-05 
+LP3_ LC 1 0.00463152 1.51661e-05  ; scaled
+LP3 LC_ 1 0.00463152 1.51661e-05  ; scaled
+LP3_ LC_ 1 0.00327498 1.07241e-05  ; scaled
+LP3 LH1 1 5.948117e-03 2.027163e-05 
+LP3_ LH1 1 0.00420595 1.43342e-05  ; scaled
+LP3 LH1_ 1 0.00420595 1.43342e-05  ; scaled
+LP3_ LH1_ 1 0.00297406 1.01358e-05  ; scaled
+LP3 LH2 1 7.839423e-03 2.899130e-05 
+LP3_ LH2 1 0.00554331 2.04999e-05  ; scaled
+LP3 LH2_ 1 0.00554331 2.04999e-05  ; scaled
+LP3_ LH2_ 1 0.00391971 1.44957e-05  ; scaled
+LP3 LP 1 8.966454e-03 2.913107e-05 
+LP3_ LP 1 0.00634024 2.05988e-05  ; scaled
+LP3 LP_ 1 0.00634024 2.05988e-05  ; scaled
+LP3_ LP_ 1 0.00448323 1.45655e-05  ; scaled
+LP3 LOS 1 4.742937e-03 7.951842e-06 
+LP3_ LOS 1 0.00335376 5.6228e-06  ; scaled
+LP3 LOS_ 1 0.00335376 5.6228e-06  ; scaled
+LP3_ LOS_ 1 0.00237147 3.97592e-06  ; scaled
+LP3 LP2 1 7.180257e-03 2.768939e-05 
+LP3_ LP2 1 0.00507721 1.95794e-05  ; scaled
+LP3 LP2_ 1 0.00507721 1.95794e-05  ; scaled
+LP3_ LP2_ 1 0.00359013 1.38447e-05  ; scaled
+LP3 LP3 1 8.776999e-03 3.385000e-05 
+LP3_ LP3 1 0.00620628 2.39356e-05  ; scaled
+LP3 LP3_ 1 0.00620628 2.39356e-05  ; scaled
+LP3_ LP3_ 1 0.0043885 1.6925e-05  ; scaled
+LP3 LC3 1 9.062361e-03 3.495206e-05 
+LP3_ LC3 1 0.00640806 2.47148e-05  ; scaled
+LP3 LC3_ 1 0.00640806 2.47148e-05  ; scaled
+LP3_ LC3_ 1 0.00453118 1.7476e-05  ; scaled
+LP3 LC2 1 7.224736e-03 2.461534e-05 
+LP3_ LC2 1 0.00510866 1.74057e-05  ; scaled
+LP3 LC2_ 1 0.00510866 1.74057e-05  ; scaled
+LP3_ LC2_ 1 0.00361237 1.23077e-05  ; scaled
+LC3 LO 1 4.703185e-03 7.575163e-06 
+LC3_ LO 1 0.00332565 5.35645e-06  ; scaled
+LC3 LO_ 1 0.00332565 5.35645e-06  ; scaled
+LC3_ LO_ 1 0.00235159 3.78758e-06  ; scaled
+LC3 LOM 1 4.703185e-03 7.575163e-06 
+LC3_ LOM 1 0.00332565 5.35645e-06  ; scaled
+LC3 LOM_ 1 0.00332565 5.35645e-06  ; scaled
+LC3_ LOM_ 1 0.00235159 3.78758e-06  ; scaled
+LC3 LNL 1 5.601251e-03 1.194117e-05 
+LC3_ LNL 1 0.00396068 8.44368e-06  ; scaled
+LC3 LNL_ 1 0.00396068 8.44368e-06  ; scaled
+LC3_ LNL_ 1 0.00280063 5.97058e-06  ; scaled
+LC3 LC 1 6.762914e-03 2.214640e-05 
+LC3_ LC 1 0.0047821 1.56599e-05  ; scaled
+LC3 LC_ 1 0.0047821 1.56599e-05  ; scaled
+LC3_ LC_ 1 0.00338146 1.10732e-05  ; scaled
+LC3 LH1 1 6.141504e-03 2.093162e-05 
+LC3_ LH1 1 0.0043427 1.48009e-05  ; scaled
+LC3 LH1_ 1 0.0043427 1.48009e-05  ; scaled
+LC3_ LH1_ 1 0.00307075 1.04658e-05  ; scaled
+LC3 LH2 1 8.094301e-03 2.993518e-05 
+LC3_ LH2 1 0.00572354 2.11674e-05  ; scaled
+LC3 LH2_ 1 0.00572354 2.11674e-05  ; scaled
+LC3_ LH2_ 1 0.00404715 1.49676e-05  ; scaled
+LC3 LP 1 9.257976e-03 3.007950e-05 
+LC3_ LP 1 0.00654638 2.12694e-05  ; scaled
+LC3 LP_ 1 0.00654638 2.12694e-05  ; scaled
+LC3_ LP_ 1 0.00462899 1.50397e-05  ; scaled
+LC3 LOS 1 4.897141e-03 8.210733e-06 
+LC3_ LOS 1 0.0034628 5.80586e-06  ; scaled
+LC3 LOS_ 1 0.0034628 5.80586e-06  ; scaled
+LC3_ LOS_ 1 0.00244857 4.10537e-06  ; scaled
+LC3 LP2 1 7.413704e-03 2.859088e-05 
+LC3_ LP2 1 0.00524228 2.02168e-05  ; scaled
+LC3 LP2_ 1 0.00524228 2.02168e-05  ; scaled
+LC3_ LP2_ 1 0.00370685 1.42954e-05  ; scaled
+LC3 LP3 1 9.062361e-03 3.495206e-05 
+LC3_ LP3 1 0.00640806 2.47148e-05  ; scaled
+LC3 LP3_ 1 0.00640806 2.47148e-05  ; scaled
+LC3_ LP3_ 1 0.00453118 1.7476e-05  ; scaled
+LC3 LC3 1 9.357000e-03 3.609000e-05 
+LC3_ LC3 1 0.0066164 2.55195e-05  ; scaled
+LC3 LC3_ 1 0.0066164 2.55195e-05  ; scaled
+LC3_ LC3_ 1 0.0046785 1.8045e-05  ; scaled
+LC3 LC2 1 7.459630e-03 2.541675e-05 
+LC3_ LC2 1 0.00527475 1.79724e-05  ; scaled
+LC3 LC2_ 1 0.00527475 1.79724e-05  ; scaled
+LC3_ LC2_ 1 0.00372982 1.27084e-05  ; scaled
+LC2 LO 1 3.749494e-03 5.334885e-06 
+LC2_ LO 1 0.00265129 3.77233e-06  ; scaled
+LC2 LO_ 1 0.00265129 3.77233e-06  ; scaled
+LC2_ LO_ 1 0.00187475 2.66744e-06  ; scaled
+LC2 LOM 1 3.749494e-03 5.334885e-06 
+LC2_ LOM 1 0.00265129 3.77233e-06  ; scaled
+LC2 LOM_ 1 0.00265129 3.77233e-06  ; scaled
+LC2_ LOM_ 1 0.00187475 2.66744e-06  ; scaled
+LC2 LNL 1 4.465455e-03 8.409691e-06 
+LC2_ LNL 1 0.00315755 5.94655e-06  ; scaled
+LC2 LNL_ 1 0.00315755 5.94655e-06  ; scaled
+LC2_ LNL_ 1 0.00223273 4.20485e-06  ; scaled
+LC2 LC 1 5.391561e-03 1.559683e-05 
+LC2_ LC 1 0.00381241 1.10286e-05  ; scaled
+LC2 LC_ 1 0.00381241 1.10286e-05  ; scaled
+LC2_ LC_ 1 0.00269578 7.79842e-06  ; scaled
+LC2 LH1 1 4.896157e-03 1.474130e-05 
+LC2_ LH1 1 0.00346211 1.04237e-05  ; scaled
+LC2 LH1_ 1 0.00346211 1.04237e-05  ; scaled
+LC2_ LH1_ 1 0.00244808 7.37065e-06  ; scaled
+LC2 LH2 1 6.452976e-03 2.108215e-05 
+LC2_ LH2 1 0.00456294 1.49073e-05  ; scaled
+LC2 LH2_ 1 0.00456294 1.49073e-05  ; scaled
+LC2_ LH2_ 1 0.00322649 1.05411e-05  ; scaled
+LC2 LP 1 7.380685e-03 2.118379e-05 
+LC2_ LP 1 0.00521893 1.49792e-05  ; scaled
+LC2 LP_ 1 0.00521893 1.49792e-05  ; scaled
+LC2_ LP_ 1 0.00369034 1.05919e-05  ; scaled
+LC2 LOS 1 3.904121e-03 5.782491e-06 
+LC2_ LOS 1 0.00276063 4.08884e-06  ; scaled
+LC2 LOS_ 1 0.00276063 4.08884e-06  ; scaled
+LC2_ LOS_ 1 0.00195206 2.89125e-06  ; scaled
+LC2 LP2 1 5.910387e-03 2.013542e-05 
+LC2_ LP2 1 0.00417927 1.42379e-05  ; scaled
+LC2 LP2_ 1 0.00417927 1.42379e-05  ; scaled
+LC2_ LP2_ 1 0.00295519 1.00677e-05  ; scaled
+LC2 LP3 1 7.224736e-03 2.461534e-05 
+LC2_ LP3 1 0.00510866 1.74057e-05  ; scaled
+LC2 LP3_ 1 0.00510866 1.74057e-05  ; scaled
+LC2_ LP3_ 1 0.00361237 1.23077e-05  ; scaled
+LC2 LC3 1 7.459630e-03 2.541675e-05 
+LC2_ LC3 1 0.00527475 1.79724e-05  ; scaled
+LC2 LC3_ 1 0.00527475 1.79724e-05  ; scaled
+LC2_ LC3_ 1 0.00372982 1.27084e-05  ; scaled
+LC2 LC2 1 5.947000e-03 1.790000e-05 
+LC2_ LC2 1 0.00420516 1.26572e-05  ; scaled
+LC2 LC2_ 1 0.00420516 1.26572e-05  ; scaled
+LC2_ LC2_ 1 0.0029735 8.95e-06  ; scaled
+;; paramaters for Lipid-GROMOS96 interactions
+LO O 1 2.312414e-03 1.085806e-06 
+LO_ O 1 0.00163512 7.67781e-07  ; scaled
+LO O_ 1 0.00163512 7.67781e-07  ; scaled
+LO_ O_ 1 0.00115621 5.42903e-07  ; scaled
+LO OM 1 2.312414e-03 1.085806e-06 
+LO_ OM 1 0.00163512 7.67781e-07  ; scaled
+LO OM_ 1 0.00163512 7.67781e-07  ; scaled
+LO_ OM_ 1 0.00115621 5.42903e-07  ; scaled
+LO OA 1 2.312414e-03 1.547188e-06 
+LO_ OA 1 0.00163512 1.09403e-06  ; scaled
+LO OA_ 1 0.00163512 1.09403e-06  ; scaled
+LO_ OA_ 1 0.00115621 7.73594e-07  ; scaled
+LO OW 1 2.487449e-03 2.046525e-06 
+LO_ OW 1 0.00175889 1.44711e-06  ; scaled
+LO OW_ 1 0.00175889 1.44711e-06  ; scaled
+LO_ OW_ 1 0.00124372 1.02326e-06  ; scaled
+LO N 1 2.399932e-03 2.450030e-06 
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+LC3_ CL-_ 1 0.00568298 3.10587e-05  ; scaled
+LC2 O 1 3.667675e-03 3.643176e-06 
+LC2_ O 1 0.00259344 2.57611e-06  ; scaled
+LC2 O_ 1 0.00259344 2.57611e-06  ; scaled
+LC2_ O_ 1 0.00183384 1.82159e-06  ; scaled
+LC2 OM 1 3.667675e-03 3.643176e-06 
+LC2_ OM 1 0.00259344 2.57611e-06  ; scaled
+LC2 OM_ 1 0.00259344 2.57611e-06  ; scaled
+LC2_ OM_ 1 0.00183384 1.82159e-06  ; scaled
+LC2 OA 1 3.667675e-03 4.759694e-06 
+LC2_ OA 1 0.00259344 3.36561e-06  ; scaled
+LC2 OA_ 1 0.00259344 3.36561e-06  ; scaled
+LC2_ OA_ 1 0.00183384 2.37985e-06  ; scaled
+LC2 OW 1 3.945295e-03 6.532416e-06 
+LC2_ OW 1 0.00278974 4.61912e-06  ; scaled
+LC2 OW_ 1 0.00278974 4.61912e-06  ; scaled
+LC2_ OW_ 1 0.00197265 3.26621e-06  ; scaled
+LC2 N 1 3.806485e-03 5.504322e-06 
+LC2_ N 1 0.00269159 3.89214e-06  ; scaled
+LC2 N_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ N_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 NT 1 3.806485e-03 5.504322e-06 
+LC2_ NT 1 0.00269159 3.89214e-06  ; scaled
+LC2 NT_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ NT_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 NL 1 3.806485e-03 5.504322e-06 
+LC2_ NL 1 0.00269159 3.89214e-06  ; scaled
+LC2 NL_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ NL_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 NR 1 3.806485e-03 5.504322e-06 
+LC2_ NR 1 0.00269159 3.89214e-06  ; scaled
+LC2 NR_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ NR_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 NZ 1 3.806485e-03 5.504322e-06 
+LC2_ NZ 1 0.00269159 3.89214e-06  ; scaled
+LC2 NZ_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ NZ_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 NE 1 3.806485e-03 5.504322e-06 
+LC2_ NE 1 0.00269159 3.89214e-06  ; scaled
+LC2 NE_ 1 0.00269159 3.89214e-06  ; scaled
+LC2_ NE_ 1 0.00190324 2.75216e-06  ; scaled
+LC2 C 1 3.730910e-03 7.772052e-06 
+LC2_ C 1 0.00263815 5.49567e-06  ; scaled
+LC2 C_ 1 0.00263815 5.49567e-06  ; scaled
+LC2_ C_ 1 0.00186546 3.88603e-06  ; scaled
+LC2 CH1 1 4.741141e-03 1.427062e-05 
+LC2_ CH1 1 0.00335249 1.00909e-05  ; scaled
+LC2 CH1_ 1 0.00335249 1.00909e-05  ; scaled
+LC2_ CH1_ 1 0.00237057 7.13531e-06  ; scaled
+LC2 CH2 1 6.500174e-03 2.147997e-05 
+LC2_ CH2 1 0.00459632 1.51886e-05  ; scaled
+LC2 CH2_ 1 0.00459632 1.51886e-05  ; scaled
+LC2_ CH2_ 1 0.00325009 1.074e-05  ; scaled
+LC2 CH3 1 7.679290e-03 2.451348e-05 
+LC2_ CH3 1 0.00543008 1.73336e-05  ; scaled
+LC2 CH3_ 1 0.00543008 1.73336e-05  ; scaled
+LC2_ CH3_ 1 0.00383965 1.22567e-05  ; scaled
+LC2 CH4 1 8.853008e-03 2.480118e-05 
+LC2_ CH4 1 0.00626002 1.75371e-05  ; scaled
+LC2 CH4_ 1 0.00626002 1.75371e-05  ; scaled
+LC2_ CH4_ 1 0.0044265 1.24006e-05  ; scaled
+LC2 CR1 1 5.725922e-03 1.644950e-05 
+LC2_ CR1 1 0.00404884 1.16316e-05  ; scaled
+LC2 CR1_ 1 0.00404884 1.16316e-05  ; scaled
+LC2_ CR1_ 1 0.00286296 8.22475e-06  ; scaled
+LC2 HC 1 7.094746e-04 5.203933e-07 
+LC2_ HC 1 0.000501674 3.67974e-07  ; scaled
+LC2 HC_ 1 0.000501674 3.67974e-07  ; scaled
+LC2_ HC_ 1 0.000354737 2.60197e-07  ; scaled
+LC2 H 1 0.000000e+00 0.000000e+00 
+LC2_ H 1 0 0  ; scaled
+LC2 H_ 1 0 0  ; scaled
+LC2_ H_ 1 0 0  ; scaled
+LC2 DUM 1 0.000000e+00 0.000000e+00 
+LC2_ DUM 1 0 0  ; scaled
+LC2 DUM_ 1 0 0  ; scaled
+LC2_ DUM_ 1 0 0  ; scaled
+LC2 S 1 7.705510e-03 1.529871e-05 
+LC2_ S 1 0.00544862 1.08178e-05  ; scaled
+LC2 S_ 1 0.00544862 1.08178e-05  ; scaled
+LC2_ S_ 1 0.00385275 7.64936e-06  ; scaled
+LC2 CU1+ 1 1.577038e-03 3.028858e-07 
+LC2_ CU1+ 1 0.00111513 2.14173e-07  ; scaled
+LC2 CU1+_ 1 0.00111513 2.14173e-07  ; scaled
+LC2_ CU1+_ 1 0.000788519 1.51443e-07  ; scaled
+LC2 CU2+ 1 1.577038e-03 3.028858e-07 
+LC2_ CU2+ 1 0.00111513 2.14173e-07  ; scaled
+LC2 CU2+_ 1 0.00111513 2.14173e-07  ; scaled
+LC2_ CU2+_ 1 0.000788519 1.51443e-07  ; scaled
+LC2 FE 1 0.000000e+00 0.000000e+00 
+LC2_ FE 1 0 0  ; scaled
+LC2 FE_ 1 0 0  ; scaled
+LC2_ FE_ 1 0 0  ; scaled
+LC2 ZN2+ 1 1.577038e-03 4.110684e-07 
+LC2_ ZN2+ 1 0.00111513 2.90669e-07  ; scaled
+LC2 ZN2+_ 1 0.00111513 2.90669e-07  ; scaled
+LC2_ ZN2+_ 1 0.000788519 2.05534e-07  ; scaled
+LC2 MG2+ 1 6.231037e-04 2.469964e-07 
+LC2_ MG2+ 1 0.000440601 1.74653e-07  ; scaled
+LC2 MG2+_ 1 0.000440601 1.74653e-07  ; scaled
+LC2_ MG2+_ 1 0.000311552 1.23498e-07  ; scaled
+LC2 CA2+ 1 2.444602e-03 2.985703e-06 
+LC2_ CA2+ 1 0.00172859 2.11121e-06  ; scaled
+LC2 CA2+_ 1 0.00172859 2.11121e-06  ; scaled
+LC2_ CA2+_ 1 0.0012223 1.49285e-06  ; scaled
+LC2 P 1 9.361979e-03 1.993148e-05 
+LC2_ P 1 0.00661992 1.40937e-05  ; scaled
+LC2 P_ 1 0.00661992 1.40937e-05  ; scaled
+LC2_ P_ 1 0.00468099 9.96574e-06  ; scaled
+LC2 AR 1 6.103794e-03 1.327637e-05 
+LC2_ AR 1 0.00431603 9.38781e-06  ; scaled
+LC2 AR_ 1 0.00431603 9.38781e-06  ; scaled
+LC2_ AR_ 1 0.0030519 6.63819e-06  ; scaled
+LC2 F 1 2.646649e-03 3.690138e-06 
+LC2_ F 1 0.00187146 2.60932e-06  ; scaled
+LC2 F_ 1 0.00187146 2.60932e-06  ; scaled
+LC2_ F_ 1 0.00132332 1.84507e-06  ; scaled
+LC2 CL 1 7.219675e-03 1.654681e-05 
+LC2_ CL 1 0.00510508 1.17004e-05  ; scaled
+LC2 CL_ 1 0.00510508 1.17004e-05  ; scaled
+LC2_ CL_ 1 0.00360984 8.2734e-06  ; scaled
+LC2 BR 1 2.648191e-03 3.423595e-05 
+LC2_ BR 1 0.00187255 2.42085e-05  ; scaled
+LC2 BR_ 1 0.00187255 2.42085e-05  ; scaled
+LC2_ BR_ 1 0.0013241 1.7118e-05  ; scaled
+LC2 NA+ 1 6.546444e-04 6.134717e-07 
+LC2_ NA+ 1 0.000462903 4.3379e-07  ; scaled
+LC2 NA+_ 1 0.000462903 4.3379e-07  ; scaled
+LC2_ NA+_ 1 0.000327322 3.06736e-07  ; scaled
+LC2 CL- 1 9.061224e-03 4.374688e-05 
+LC2_ CL- 1 0.00640725 3.09337e-05  ; scaled
+LC2 CL-_ 1 0.00640725 3.09337e-05  ; scaled
+LC2_ CL-_ 1 0.00453061 2.18734e-05  ; scaled
+
+[ pairtypes ] 
+; i    j    func   cs6          cs12
+LO LO 1 2.95200e-04 1.98700e-07 
+LO_ LO 1 0.000208738 1.40502e-07  ; scaled
+LO LO_ 1 0.000208738 1.40502e-07  ; scaled
+LO_ LO_ 1 0.0001476 9.935e-08  ; scaled
+LO LOM 1 2.95200e-04 1.98700e-07 
+LO_ LOM 1 0.000208738 1.40502e-07  ; scaled
+LO LOM_ 1 0.000208738 1.40502e-07  ; scaled
+LO_ LOM_ 1 0.0001476 9.935e-08  ; scaled
+LO OW 1 3.12800e-04 2.58400e-07 
+LO_ OW 1 0.000221183 1.82716e-07  ; scaled
+LO OW_ 1 0.000221183 1.82716e-07  ; scaled
+LO_ OW_ 1 0.0001564 1.292e-07  ; scaled
+LO LNL 1 3.51800e-04 3.13300e-07 
+LO_ LNL 1 0.00024876 2.21537e-07  ; scaled
+LO LNL_ 1 0.00024876 2.21537e-07  ; scaled
+LO_ LNL_ 1 0.0001759 1.5665e-07  ; scaled
+LO LC 1 4.24600e-04 5.80900e-07 
+LO_ LC 1 0.000300238 4.10758e-07  ; scaled
+LO LC_ 1 0.000300238 4.10758e-07  ; scaled
+LO_ LC_ 1 0.0002123 2.9045e-07  ; scaled
+LO LH1 1 3.85500e-04 5.49000e-07 
+LO_ LH1 1 0.00027259 3.88202e-07  ; scaled
+LO LH1_ 1 0.00027259 3.88202e-07  ; scaled
+LO_ LH1_ 1 0.00019275 2.745e-07  ; scaled
+LO LH2 1 5.08200e-04 7.85200e-07 
+LO_ LH2 1 0.000359352 5.5522e-07  ; scaled
+LO LH2_ 1 0.000359352 5.5522e-07  ; scaled
+LO_ LH2_ 1 0.0002541 3.926e-07  ; scaled
+LO H 1 0.00000e+00 0.00000e+00 
+LO_ H 1 0 0  ; scaled
+LO H_ 1 0 0  ; scaled
+LO_ H_ 1 0 0  ; scaled
+LO LP 1 5.81300e-04 7.89000e-07 
+LO_ LP 1 0.000411041 5.57907e-07  ; scaled
+LO LP_ 1 0.000411041 5.57907e-07  ; scaled
+LO_ LP_ 1 0.00029065 3.945e-07  ; scaled
+LO LOS 1 3.07500e-04 2.15300e-07 
+LO_ LOS 1 0.000217435 1.5224e-07  ; scaled
+LO LOS_ 1 0.000217435 1.5224e-07  ; scaled
+LO_ LOS_ 1 0.00015375 1.0765e-07  ; scaled
+LO LP2 1 4.65700e-04 7.50000e-07 
+LO_ LP2 1 0.0003293 5.3033e-07  ; scaled
+LO LP2_ 1 0.0003293 5.3033e-07  ; scaled
+LO_ LP2_ 1 0.00023285 3.75e-07  ; scaled
+LO LP3 1 5.69000e-04 9.16800e-07 
+LO_ LP3 1 0.000402344 6.48275e-07  ; scaled
+LO LP3_ 1 0.000402344 6.48275e-07  ; scaled
+LO_ LP3_ 1 0.0002845 4.584e-07  ; scaled
+LO LC3 1 5.87600e-04 9.46600e-07 
+LO_ LC3 1 0.000415496 6.69347e-07  ; scaled
+LO LC3_ 1 0.000415496 6.69347e-07  ; scaled
+LO_ LC3_ 1 0.0002938 4.733e-07  ; scaled
+LO LC2 1 4.68500e-04 6.66800e-07 
+LO_ LC2 1 0.00033128 4.71499e-07  ; scaled
+LO LC2_ 1 0.00033128 4.71499e-07  ; scaled
+LO_ LC2_ 1 0.00023425 3.334e-07  ; scaled
+LOM LOM 1 2.95200e-04 1.98700e-07 
+LOM_ LOM 1 0.000208738 1.40502e-07  ; scaled
+LOM LOM_ 1 0.000208738 1.40502e-07  ; scaled
+LOM_ LOM_ 1 0.0001476 9.935e-08  ; scaled
+LOM OW 1 3.12800e-04 2.58400e-07 
+LOM_ OW 1 0.000221183 1.82716e-07  ; scaled
+LOM OW_ 1 0.000221183 1.82716e-07  ; scaled
+LOM_ OW_ 1 0.0001564 1.292e-07  ; scaled
+LOM LNL 1 3.51800e-04 3.13300e-07 
+LOM_ LNL 1 0.00024876 2.21537e-07  ; scaled
+LOM LNL_ 1 0.00024876 2.21537e-07  ; scaled
+LOM_ LNL_ 1 0.0001759 1.5665e-07  ; scaled
+LOM LC 1 4.24600e-04 5.80900e-07 
+LOM_ LC 1 0.000300238 4.10758e-07  ; scaled
+LOM LC_ 1 0.000300238 4.10758e-07  ; scaled
+LOM_ LC_ 1 0.0002123 2.9045e-07  ; scaled
+LOM LH1 1 3.85500e-04 5.49000e-07 
+LOM_ LH1 1 0.00027259 3.88202e-07  ; scaled
+LOM LH1_ 1 0.00027259 3.88202e-07  ; scaled
+LOM_ LH1_ 1 0.00019275 2.745e-07  ; scaled
+LOM LH2 1 5.08200e-04 7.85200e-07 
+LOM_ LH2 1 0.000359352 5.5522e-07  ; scaled
+LOM LH2_ 1 0.000359352 5.5522e-07  ; scaled
+LOM_ LH2_ 1 0.0002541 3.926e-07  ; scaled
+LOM H 1 0.00000e+00 0.00000e+00 
+LOM_ H 1 0 0  ; scaled
+LOM H_ 1 0 0  ; scaled
+LOM_ H_ 1 0 0  ; scaled
+LOM LP 1 5.81300e-04 7.89000e-07 
+LOM_ LP 1 0.000411041 5.57907e-07  ; scaled
+LOM LP_ 1 0.000411041 5.57907e-07  ; scaled
+LOM_ LP_ 1 0.00029065 3.945e-07  ; scaled
+LOM LOS 1 3.07500e-04 2.15300e-07 
+LOM_ LOS 1 0.000217435 1.5224e-07  ; scaled
+LOM LOS_ 1 0.000217435 1.5224e-07  ; scaled
+LOM_ LOS_ 1 0.00015375 1.0765e-07  ; scaled
+LOM LP2 1 4.65700e-04 7.50000e-07 
+LOM_ LP2 1 0.0003293 5.3033e-07  ; scaled
+LOM LP2_ 1 0.0003293 5.3033e-07  ; scaled
+LOM_ LP2_ 1 0.00023285 3.75e-07  ; scaled
+LOM LP3 1 5.69000e-04 9.16800e-07 
+LOM_ LP3 1 0.000402344 6.48275e-07  ; scaled
+LOM LP3_ 1 0.000402344 6.48275e-07  ; scaled
+LOM_ LP3_ 1 0.0002845 4.584e-07  ; scaled
+LOM LC3 1 5.87600e-04 9.46600e-07 
+LOM_ LC3 1 0.000415496 6.69347e-07  ; scaled
+LOM LC3_ 1 0.000415496 6.69347e-07  ; scaled
+LOM_ LC3_ 1 0.0002938 4.733e-07  ; scaled
+LOM LC2 1 4.68500e-04 6.66800e-07 
+LOM_ LC2 1 0.00033128 4.71499e-07  ; scaled
+LOM LC2_ 1 0.00033128 4.71499e-07  ; scaled
+LOM_ LC2_ 1 0.00023425 3.334e-07  ; scaled
+; This line was in the original lipid.itp but it
+; overwrites the original [pairtypes] entry of ffG43a1
+; This is probably not desired so it is commented out.
+; (note that pairtypes for water oxygens are fairly insignificant)
+;   OW    OW     1 3.31400e-04  3.36000e-07
+OW LNL 1 3.72700e-04 4.07400e-07 
+OW_ LNL 1 0.000263539 2.88075e-07  ; scaled
+OW LNL_ 1 0.000263539 2.88075e-07  ; scaled
+OW_ LNL_ 1 0.00018635 2.037e-07  ; scaled
+OW LC 1 4.49800e-04 7.55600e-07 
+OW_ LC 1 0.000318057 5.3429e-07  ; scaled
+OW LC_ 1 0.000318057 5.3429e-07  ; scaled
+OW_ LC_ 1 0.0002249 3.778e-07  ; scaled
+OW LH1 1 4.08500e-04 7.14100e-07 
+OW_ LH1 1 0.000288853 5.04945e-07  ; scaled
+OW LH1_ 1 0.000288853 5.04945e-07  ; scaled
+OW_ LH1_ 1 0.00020425 3.5705e-07  ; scaled
+OW LH2 1 5.38500e-04 1.02100e-06 
+OW_ LH2 1 0.000380777 7.21956e-07  ; scaled
+OW LH2_ 1 0.000380777 7.21956e-07  ; scaled
+OW_ LH2_ 1 0.00026925 5.105e-07  ; scaled
+OW H 1 0.00000e+00 0.00000e+00 
+OW_ H 1 0 0  ; scaled
+OW H_ 1 0 0  ; scaled
+OW_ H_ 1 0 0  ; scaled
+OW LP 1 6.15900e-04 1.02600e-06 
+OW_ LP 1 0.000435507 7.25492e-07  ; scaled
+OW LP_ 1 0.000435507 7.25492e-07  ; scaled
+OW_ LP_ 1 0.00030795 5.13e-07  ; scaled
+OW LOS 1 3.25800e-04 2.80100e-07 
+OW_ LOS 1 0.000230375 1.98061e-07  ; scaled
+OW LOS_ 1 0.000230375 1.98061e-07  ; scaled
+OW_ LOS_ 1 0.0001629 1.4005e-07  ; scaled
+OW LP2 1 4.93400e-04 9.75400e-07 
+OW_ LP2 1 0.000348886 6.89712e-07  ; scaled
+OW LP2_ 1 0.000348886 6.89712e-07  ; scaled
+OW_ LP2_ 1 0.0002467 4.877e-07  ; scaled
+OW LP3 1 6.02900e-04 1.19200e-06 
+OW_ LP3 1 0.000426315 8.42871e-07  ; scaled
+OW LP3_ 1 0.000426315 8.42871e-07  ; scaled
+OW_ LP3_ 1 0.00030145 5.96e-07  ; scaled
+OW LC3 1 6.22600e-04 1.23100e-06 
+OW_ LC3 1 0.000440245 8.70448e-07  ; scaled
+OW LC3_ 1 0.000440245 8.70448e-07  ; scaled
+OW_ LC3_ 1 0.0003113 6.155e-07  ; scaled
+OW LC2 1 4.96400e-04 8.67300e-07 
+OW_ LC2 1 0.000351008 6.13274e-07  ; scaled
+OW LC2_ 1 0.000351008 6.13274e-07  ; scaled
+OW_ LC2_ 1 0.0002482 4.3365e-07  ; scaled
+LNL LNL 1 4.19200e-04 4.94000e-07 
+LNL_ LNL 1 0.000296419 3.49311e-07  ; scaled
+LNL LNL_ 1 0.000296419 3.49311e-07  ; scaled
+LNL_ LNL_ 1 0.0002096 2.47e-07  ; scaled
+LNL LC 1 5.05900e-04 9.16100e-07 
+LNL_ LC 1 0.000357725 6.47781e-07  ; scaled
+LNL LC_ 1 0.000357725 6.47781e-07  ; scaled
+LNL_ LC_ 1 0.00025295 4.5805e-07  ; scaled
+LNL LH1 1 4.59400e-04 8.65700e-07 
+LNL_ LH1 1 0.000324845 6.12142e-07  ; scaled
+LNL LH1_ 1 0.000324845 6.12142e-07  ; scaled
+LNL_ LH1_ 1 0.0002297 4.3285e-07  ; scaled
+LNL LH2 1 6.05600e-04 1.23800e-06 
+LNL_ LH2 1 0.000428224 8.75398e-07  ; scaled
+LNL LH2_ 1 0.000428224 8.75398e-07  ; scaled
+LNL_ LH2_ 1 0.0003028 6.19e-07  ; scaled
+LNL H 1 0.00000e+00 0.00000e+00 
+LNL_ H 1 0 0  ; scaled
+LNL H_ 1 0 0  ; scaled
+LNL_ H_ 1 0 0  ; scaled
+LNL LP 1 6.92700e-04 1.24400e-06 
+LNL_ LP 1 0.000489813 8.79641e-07  ; scaled
+LNL LP_ 1 0.000489813 8.79641e-07  ; scaled
+LNL_ LP_ 1 0.00034635 6.22e-07  ; scaled
+LNL LOS 1 3.66500e-04 3.39600e-07 
+LNL_ LOS 1 0.000259155 2.40133e-07  ; scaled
+LNL LOS_ 1 0.000259155 2.40133e-07  ; scaled
+LNL_ LOS_ 1 0.00018325 1.698e-07  ; scaled
+LNL LP2 1 5.54900e-04 1.18300e-06 
+LNL_ LP2 1 0.000392374 8.36507e-07  ; scaled
+LNL LP2_ 1 0.000392374 8.36507e-07  ; scaled
+LNL_ LP2_ 1 0.00027745 5.915e-07  ; scaled
+LNL LP3 1 6.78100e-04 1.44600e-06 
+LNL_ LP3 1 0.000479489 1.02248e-06  ; scaled
+LNL LP3_ 1 0.000479489 1.02248e-06  ; scaled
+LNL_ LP3_ 1 0.00033905 7.23e-07  ; scaled
+LNL LC3 1 7.00300e-04 1.49300e-06 
+LNL_ LC3 1 0.000495187 1.05571e-06  ; scaled
+LNL LC3_ 1 0.000495187 1.05571e-06  ; scaled
+LNL_ LC3_ 1 0.00035015 7.465e-07  ; scaled
+LNL LC2 1 5.58300e-04 1.05100e-06 
+LNL_ LC2 1 0.000394778 7.43169e-07  ; scaled
+LNL LC2_ 1 0.000394778 7.43169e-07  ; scaled
+LNL_ LC2_ 1 0.00027915 5.255e-07  ; scaled
+LC LC 1 6.10600e-04 1.69900e-06 
+LC_ LC 1 0.000431759 1.20137e-06  ; scaled
+LC LC_ 1 0.000431759 1.20137e-06  ; scaled
+LC_ LC_ 1 0.0003053 8.495e-07  ; scaled
+LC LH1 1 5.54500e-04 1.60500e-06 
+LC_ LH1 1 0.000392091 1.13491e-06  ; scaled
+LC LH1_ 1 0.000392091 1.13491e-06  ; scaled
+LC_ LH1_ 1 0.00027725 8.025e-07  ; scaled
+LC LH2 1 7.30800e-04 2.29600e-06 
+LC_ LH2 1 0.000516754 1.62352e-06  ; scaled
+LC LH2_ 1 0.000516754 1.62352e-06  ; scaled
+LC_ LH2_ 1 0.0003654 1.148e-06  ; scaled
+LC H 1 0.00000e+00 0.00000e+00 
+LC_ H 1 0 0  ; scaled
+LC H_ 1 0 0  ; scaled
+LC_ H_ 1 0 0  ; scaled
+LC LP 1 8.36000e-04 2.30700e-06 
+LC_ LP 1 0.000591141 1.6313e-06  ; scaled
+LC LP_ 1 0.000591141 1.6313e-06  ; scaled
+LC_ LP_ 1 0.000418 1.1535e-06  ; scaled
+LC LOS 1 4.42200e-04 6.29700e-07 
+LC_ LOS 1 0.000312683 4.45265e-07  ; scaled
+LC LOS_ 1 0.000312683 4.45265e-07  ; scaled
+LC_ LOS_ 1 0.0002211 3.1485e-07  ; scaled
+LC LP2 1 6.69700e-04 2.19300e-06 
+LC_ LP2 1 0.000473549 1.55069e-06  ; scaled
+LC LP2_ 1 0.000473549 1.55069e-06  ; scaled
+LC_ LP2_ 1 0.00033485 1.0965e-06  ; scaled
+LC LP3 1 8.18300e-04 2.68100e-06 
+LC_ LP3 1 0.000578625 1.89575e-06  ; scaled
+LC LP3_ 1 0.000578625 1.89575e-06  ; scaled
+LC_ LP3_ 1 0.00040915 1.3405e-06  ; scaled
+LC LC3 1 8.45100e-04 2.76800e-06 
+LC_ LC3 1 0.000597576 1.95727e-06  ; scaled
+LC LC3_ 1 0.000597576 1.95727e-06  ; scaled
+LC_ LC3_ 1 0.00042255 1.384e-06  ; scaled
+LC LC2 1 6.73700e-04 1.95000e-06 
+LC_ LC2 1 0.000476378 1.37886e-06  ; scaled
+LC LC2_ 1 0.000476378 1.37886e-06  ; scaled
+LC_ LC2_ 1 0.00033685 9.75e-07  ; scaled
+LH1 LH1 1 5.03500e-04 1.51700e-06 
+LH1_ LH1 1 0.000356028 1.07268e-06  ; scaled
+LH1 LH1_ 1 0.000356028 1.07268e-06  ; scaled
+LH1_ LH1_ 1 0.00025175 7.585e-07  ; scaled
+LH1 LH2 1 6.63700e-04 2.17000e-06 
+LH1_ LH2 1 0.000469307 1.53442e-06  ; scaled
+LH1 LH2_ 1 0.000469307 1.53442e-06  ; scaled
+LH1_ LH2_ 1 0.00033185 1.085e-06  ; scaled
+LH1 H 1 0.00000e+00 0.00000e+00 
+LH1_ H 1 0 0  ; scaled
+LH1 H_ 1 0 0  ; scaled
+LH1_ H_ 1 0 0  ; scaled
+LH1 LP 1 7.59200e-04 2.18000e-06 
+LH1_ LP 1 0.000536835 1.54149e-06  ; scaled
+LH1 LP_ 1 0.000536835 1.54149e-06  ; scaled
+LH1_ LP_ 1 0.0003796 1.09e-06  ; scaled
+LH1 LOS 1 4.01600e-04 5.95100e-07 
+LH1_ LOS 1 0.000283974 4.20799e-07  ; scaled
+LH1 LOS_ 1 0.000283974 4.20799e-07  ; scaled
+LH1_ LOS_ 1 0.0002008 2.9755e-07  ; scaled
+LH1 LP2 1 6.08200e-04 2.07300e-06 
+LH1_ LP2 1 0.000430062 1.46583e-06  ; scaled
+LH1 LP2_ 1 0.000430062 1.46583e-06  ; scaled
+LH1_ LP2_ 1 0.0003041 1.0365e-06  ; scaled
+LH1 LP3 1 7.43100e-04 2.53400e-06 
+LH1_ LP3 1 0.000525451 1.79181e-06  ; scaled
+LH1 LP3_ 1 0.000525451 1.79181e-06  ; scaled
+LH1_ LP3_ 1 0.00037155 1.267e-06  ; scaled
+LH1 LC3 1 7.67400e-04 2.61600e-06 
+LH1_ LC3 1 0.000542634 1.84979e-06  ; scaled
+LH1 LC3_ 1 0.000542634 1.84979e-06  ; scaled
+LH1_ LC3_ 1 0.0003837 1.308e-06  ; scaled
+LH1 LC2 1 6.11800e-04 1.84300e-06 
+LH1_ LC2 1 0.000432608 1.3032e-06  ; scaled
+LH1 LC2_ 1 0.000432608 1.3032e-06  ; scaled
+LH1_ LC2_ 1 0.0003059 9.215e-07  ; scaled
+LH2 LH2 1 8.74800e-04 3.10400e-06 
+LH2_ LH2 1 0.000618577 2.19486e-06  ; scaled
+LH2 LH2_ 1 0.000618577 2.19486e-06  ; scaled
+LH2_ LH2_ 1 0.0004374 1.552e-06  ; scaled
+LH2 H 1 0.00000e+00 0.00000e+00 
+LH2_ H 1 0 0  ; scaled
+LH2 H_ 1 0 0  ; scaled
+LH2_ H_ 1 0 0  ; scaled
+LH2 LP 1 1.00100e-03 3.11900e-06 
+LH2_ LP 1 0.000707814 2.20547e-06  ; scaled
+LH2 LP_ 1 0.000707814 2.20547e-06  ; scaled
+LH2_ LP_ 1 0.0005005 1.5595e-06  ; scaled
+LH2 LOS 1 5.29400e-04 8.51200e-07 
+LH2_ LOS 1 0.000374342 6.01889e-07  ; scaled
+LH2 LOS_ 1 0.000374342 6.01889e-07  ; scaled
+LH2_ LOS_ 1 0.0002647 4.256e-07  ; scaled
+LH2 LP2 1 8.01600e-04 2.96400e-06 
+LH2_ LP2 1 0.000566817 2.09586e-06  ; scaled
+LH2 LP2_ 1 0.000566817 2.09586e-06  ; scaled
+LH2_ LP2_ 1 0.0004008 1.482e-06  ; scaled
+LH2 LP3 1 9.79500e-04 3.62400e-06 
+LH2_ LP3 1 0.000692611 2.56255e-06  ; scaled
+LH2 LP3_ 1 0.000692611 2.56255e-06  ; scaled
+LH2_ LP3_ 1 0.00048975 1.812e-06  ; scaled
+LH2 LC3 1 1.01200e-03 3.74200e-06 
+LH2_ LC3 1 0.000715592 2.64599e-06  ; scaled
+LH2 LC3_ 1 0.000715592 2.64599e-06  ; scaled
+LH2_ LC3_ 1 0.000506 1.871e-06  ; scaled
+LH2 LC2 1 8.06500e-04 2.63600e-06 
+LH2_ LC2 1 0.000570282 1.86393e-06  ; scaled
+LH2 LC2_ 1 0.000570282 1.86393e-06  ; scaled
+LH2_ LC2_ 1 0.00040325 1.318e-06  ; scaled
+H H 1 0.00000e+00 0.00000e+00 
+H_ H 1 0 0  ; scaled
+H H_ 1 0 0  ; scaled
+H_ H_ 1 0 0  ; scaled
+H LP 1 0.00000e+00 0.00000e+00 
+H_ LP 1 0 0  ; scaled
+H LP_ 1 0 0  ; scaled
+H_ LP_ 1 0 0  ; scaled
+H LOS 1 0.00000e+00 0.00000e+00 
+H_ LOS 1 0 0  ; scaled
+H LOS_ 1 0 0  ; scaled
+H_ LOS_ 1 0 0  ; scaled
+H LP2 1 0.00000e+00 0.00000e+00 
+H_ LP2 1 0 0  ; scaled
+H LP2_ 1 0 0  ; scaled
+H_ LP2_ 1 0 0  ; scaled
+H LP3 1 0.00000e+00 0.00000e+00 
+H_ LP3 1 0 0  ; scaled
+H LP3_ 1 0 0  ; scaled
+H_ LP3_ 1 0 0  ; scaled
+H LC3 1 0.00000e+00 0.00000e+00 
+H_ LC3 1 0 0  ; scaled
+H LC3_ 1 0 0  ; scaled
+H_ LC3_ 1 0 0  ; scaled
+H LC2 1 0.00000e+00 0.00000e+00 
+H_ LC2 1 0 0  ; scaled
+H LC2_ 1 0 0  ; scaled
+H_ LC2_ 1 0 0  ; scaled
+LP LP 1 1.14500e-03 3.13300e-06 
+LP_ LP 1 0.000809637 2.21537e-06  ; scaled
+LP LP_ 1 0.000809637 2.21537e-06  ; scaled
+LP_ LP_ 1 0.0005725 1.5665e-06  ; scaled
+LP LOS 1 6.05500e-04 8.55200e-07 
+LP_ LOS 1 0.000428153 6.04718e-07  ; scaled
+LP LOS_ 1 0.000428153 6.04718e-07  ; scaled
+LP_ LOS_ 1 0.00030275 4.276e-07  ; scaled
+LP LP2 1 9.16900e-04 2.97800e-06 
+LP_ LP2 1 0.000648346 2.10576e-06  ; scaled
+LP LP2_ 1 0.000648346 2.10576e-06  ; scaled
+LP_ LP2_ 1 0.00045845 1.489e-06  ; scaled
+LP LP3 1 1.12000e-03 3.64100e-06 
+LP_ LP3 1 0.00079196 2.57458e-06  ; scaled
+LP LP3_ 1 0.00079196 2.57458e-06  ; scaled
+LP_ LP3_ 1 0.00056 1.8205e-06  ; scaled
+LP LC3 1 1.15700e-03 3.76000e-06 
+LP_ LC3 1 0.000818123 2.65872e-06  ; scaled
+LP LC3_ 1 0.000818123 2.65872e-06  ; scaled
+LP_ LC3_ 1 0.0005785 1.88e-06  ; scaled
+LP LC2 1 9.22500e-04 2.64800e-06 
+LP_ LC2 1 0.000652306 1.87242e-06  ; scaled
+LP LC2_ 1 0.000652306 1.87242e-06  ; scaled
+LP_ LC2_ 1 0.00046125 1.324e-06  ; scaled
+LOS LOS 1 3.20300e-04 2.33400e-07 
+LOS_ LOS 1 0.000226486 1.65039e-07  ; scaled
+LOS LOS_ 1 0.000226486 1.65039e-07  ; scaled
+LOS_ LOS_ 1 0.00016015 1.167e-07  ; scaled
+LOS LP2 1 4.85100e-04 8.12900e-07 
+LOS_ LP2 1 0.000343017 5.74807e-07  ; scaled
+LOS LP2_ 1 0.000343017 5.74807e-07  ; scaled
+LOS_ LP2_ 1 0.00024255 4.0645e-07  ; scaled
+LOS LP3 1 5.92700e-04 9.93800e-07 
+LOS_ LP3 1 0.000419102 7.02723e-07  ; scaled
+LOS LP3_ 1 0.000419102 7.02723e-07  ; scaled
+LOS_ LP3_ 1 0.00029635 4.969e-07  ; scaled
+LOS LC3 1 6.12100e-04 1.02600e-06 
+LOS_ LC3 1 0.00043282 7.25492e-07  ; scaled
+LOS LC3_ 1 0.00043282 7.25492e-07  ; scaled
+LOS_ LC3_ 1 0.00030605 5.13e-07  ; scaled
+LOS LC2 1 4.88000e-04 7.22800e-07 
+LOS_ LC2 1 0.000345068 5.11097e-07  ; scaled
+LOS LC2_ 1 0.000345068 5.11097e-07  ; scaled
+LOS_ LC2_ 1 0.000244 3.614e-07  ; scaled
+LP2 LP2 1 7.34600e-04 2.83100e-06 
+LP2_ LP2 1 0.000519441 2.00182e-06  ; scaled
+LP2 LP2_ 1 0.000519441 2.00182e-06  ; scaled
+LP2_ LP2_ 1 0.0003673 1.4155e-06  ; scaled
+LP2 LP3 1 8.97500e-04 3.46100e-06 
+LP2_ LP3 1 0.000634628 2.4473e-06  ; scaled
+LP2 LP3_ 1 0.000634628 2.4473e-06  ; scaled
+LP2_ LP3_ 1 0.00044875 1.7305e-06  ; scaled
+LP2 LC3 1 9.26900e-04 3.57400e-06 
+LP2_ LC3 1 0.000655417 2.5272e-06  ; scaled
+LP2 LC3_ 1 0.000655417 2.5272e-06  ; scaled
+LP2_ LC3_ 1 0.00046345 1.787e-06  ; scaled
+LP2 LC2 1 7.39000e-04 2.51700e-06 
+LP2_ LC2 1 0.000522552 1.77979e-06  ; scaled
+LP2 LC2_ 1 0.000522552 1.77979e-06  ; scaled
+LP2_ LC2_ 1 0.0003695 1.2585e-06  ; scaled
+LP3 LP3 1 1.09700e-03 4.23100e-06 
+LP3_ LP3 1 0.000775696 2.99177e-06  ; scaled
+LP3 LP3_ 1 0.000775696 2.99177e-06  ; scaled
+LP3_ LP3_ 1 0.0005485 2.1155e-06  ; scaled
+LP3 LC3 1 1.13300e-03 4.36900e-06 
+LP3_ LC3 1 0.000801152 3.08935e-06  ; scaled
+LP3 LC3_ 1 0.000801152 3.08935e-06  ; scaled
+LP3_ LC3_ 1 0.0005665 2.1845e-06  ; scaled
+LP3 LC2 1 9.03000e-04 3.07700e-06 
+LP3_ LC2 1 0.000638517 2.17577e-06  ; scaled
+LP3 LC2_ 1 0.000638517 2.17577e-06  ; scaled
+LP3_ LC2_ 1 0.0004515 1.5385e-06  ; scaled
+LC3 LC3 1 1.17000e-03 4.51100e-06 
+LC3_ LC3 1 0.000827315 3.18976e-06  ; scaled
+LC3 LC3_ 1 0.000827315 3.18976e-06  ; scaled
+LC3_ LC3_ 1 0.000585 2.2555e-06  ; scaled
+LC3 LC2 1 9.32500e-04 3.17700e-06 
+LC3_ LC2 1 0.000659377 2.24648e-06  ; scaled
+LC3 LC2_ 1 0.000659377 2.24648e-06  ; scaled
+LC3_ LC2_ 1 0.00046625 1.5885e-06  ; scaled
+LC2 LC2 1 7.43500e-04 2.23800e-06 
+LC2_ LC2 1 0.000525734 1.5825e-06  ; scaled
+LC2 LC2_ 1 0.000525734 1.5825e-06  ; scaled
+LC2_ LC2_ 1 0.00037175 1.119e-06  ; scaled
+
+[ dihedraltypes ] 
+LP2 LP2  3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495 
+LH2 LH2  3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495 
+
+
+;
+; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+PVPE                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PVPE rtp PVPE q  0.0
+     1          H      1   PVPE     H1      1        0.4      1.008   
+     2          H      1   PVPE     H2      1        0.4      1.008   
+     3          H      1   PVPE     H3      1        0.4      1.008   
+     4         NL      1   PVPE     N4      1       -0.5    14.0067   
+     5        CH2      1   PVPE     C5      1        0.3     14.027   
+     6        CH2      1   PVPE     C6      2        0.4     14.027   
+     7         OA      1   PVPE     O7      2       -0.8    15.9994   
+     8          P      1   PVPE     P8      2        1.7    30.9738   
+     9         OM      1   PVPE     O9      2       -0.8    15.9994   
+    10         OM      1   PVPE    O10      2       -0.8    15.9994   
+    11         OA      1   PVPE    O11      2       -0.7    15.9994   
+    12        CH2      1   PVPE    C12      3        0.4     14.027   
+    13        CH1      1   PVPE    C13      3        0.3     13.019   
+    14         OE      1   PVPE    O14      3       -0.7    15.9994   
+    15        CH0      1   PVPE    C15      3        0.7     12.011   
+    16          O      1   PVPE    O16      3       -0.7    15.9994   
+    17        CH2      1   PVPE    C17      4          0     14.027   
+    18        CH2      1   PVPE    C18      4          0     14.027   
+    19        CH2      1   PVPE    C19      5          0     14.027   
+    20        CH2      1   PVPE    C20      5          0     14.027   
+    21        CH2      1   PVPE    C21      6          0     14.027   
+    22        CH2      1   PVPE    C22      6          0     14.027   
+    23        CH2      1   PVPE    C23      7          0     14.027   
+    24        CH2      1   PVPE    C24      7          0     14.027   
+    25        CH2      1   PVPE    C25      8          0     14.027   
+    26        CR1      1   PVPE    C26      8          0     13.019   
+    27        CR1      1   PVPE    C27      9          0     13.019   
+    28        CH2      1   PVPE    C28      9          0     14.027   
+    29        CH2      1   PVPE    C29     10          0     14.027   
+    30        CH2      1   PVPE    C30     10          0     14.027   
+    31        CH2      1   PVPE    C31     11          0     14.027   
+    32        CH2      1   PVPE    CA1     11          0     14.027   
+    33        CH3      1   PVPE    CA2     12          0     15.035   
+    34        CH2      1   PVPE    C32     13        0.5     14.027   
+    35         OE      1   PVPE    O33     13       -0.7    15.9994   
+    36        CH0      1   PVPE    C34     13        0.8     12.011   
+    37          O      1   PVPE    O35     13       -0.6    15.9994   
+    38        CH2      1   PVPE    C36     14          0     14.027   
+    39        CH2      1   PVPE    C37     14          0     14.027   
+    40        CH2      1   PVPE    C38     15          0     14.027   
+    41        CH2      1   PVPE    C39     15          0     14.027   
+    42        CH2      1   PVPE    C40     16          0     14.027   
+    43        CH2      1   PVPE    C41     16          0     14.027   
+    44        CH2      1   PVPE    C42     17          0     14.027   
+    45        CH2      1   PVPE    C43     17          0     14.027   
+    46        CH2      1   PVPE    C44     18          0     14.027   
+    47        CH2      1   PVPE    C45     18          0     14.027   
+    48        CH2      1   PVPE    C46     19          0     14.027   
+    49        CH2      1   PVPE    C47     19          0     14.027   
+    50        CH2      1   PVPE    C48     20          0     14.027   
+    51        CH2      1   PVPE    C49     20          0     14.027   
+    52        CH3      1   PVPE    C50     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07 
+    2     4     2    0.1000  1.8700e+07 
+    3     4     2    0.1000  1.8700e+07 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    34     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1330  1.1800e+07	 ; double bond
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   34    35     2    0.1430  8.1800e+06 
+   35    36     2    0.1330  1.1800e+07 
+   36    37     2    0.1230  1.6600e+07 
+   36    38     2    0.1480  7.6400e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+;
+; No need for hydrogen pairs
+;
+;    1     6     1 
+;    2     6     1 
+;    3     6     1 
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    34     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    17     1  
+   13    36     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+;
+; No pair around double bond
+;
+;   25    28     1 
+;
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   34    37     1  
+   34    38     1  
+   35    39     1  
+   36    40     1  
+   37    39     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00 
+    1     4     3     2    109.50      380.00 
+    1     4     5     2    109.50      425.00 
+    2     4     3     2    109.50      380.00 
+    2     4     5     2    109.50      425.00 
+    3     4     5     2    109.50      425.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    34     2    109.50      520.00 
+   14    13    34     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    120.00      560.00	 ; double bond
+   26    27    28     2    120.00      560.00	 ; double bond
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   13    34    35     2    111.00      530.00 
+   34    35    36     2    117.00      635.00 
+   35    36    37     2    122.00      700.00 
+   35    36    38     2    113.00      545.00 
+   37    36    38     2    125.00      750.00 
+   36    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 34 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 34 35 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+;
+; double bond parameters below
+;
+;   23    24    25    26     1 	 0      3.350     1		     
+;   23    24    25    26     1 	 180    1.660     2		     
+;   23    24    25    26     1 	 0      7.333     3		     
+;   24    25    26    27     3 	 2.885  4.17  7.8  4.4  0.0  0.0     
+;   26    27    28    29     3 	 2.885  4.17  7.8  4.4  0.0  0.0     
+;   27    28    29    30     1 	 0      3.350     1		     
+;   27    28    29    30     1 	 180    1.660     2		     
+;   27    28    29    30     1 	 0      7.333     3 
+;
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 1 6 
+26 27 28 29 1 0.000 1 6 
+27 28 29 30 1 0.000 5.92 3 
+;
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+13 34 35 36 1 0.000 3.77 3 
+34 35 36 38 1 180.000 24 2 
+35 36 38 39 1 0.000 1 6 
+36 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+12 34 14 13 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+25 26 27 28 2 0.0 167.42309 
+36 35 38 37 2 0.0 167.42309 
+;
+; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+PVPG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PVPG rtp PVPG q -1.0
+     1          H      1   PVPG     H0      1      0.417      1.008   
+     2         OA      1   PVPG     O1      1     -0.574    15.9994   
+     3        CH2      1   PVPG     C2      1      0.157     14.027   
+     4        CH1      1   PVPG     C3      2      0.157     13.019   
+     5         OA      1   PVPG     O4      2     -0.574    15.9994   
+     6          H      1   PVPG     H5      2      0.417      1.008   
+     7        CH2      1   PVPG     C6      3        0.4     14.027   
+     8         OA      1   PVPG     O7      3       -0.8    15.9994   
+     9          P      1   PVPG     P8      3        1.7    30.9738   
+    10         OM      1   PVPG     O9      3       -0.8    15.9994   
+    11         OM      1   PVPG    O10      3       -0.8    15.9994   
+    12         OA      1   PVPG    O11      3       -0.7    15.9994   
+    13        CH2      1   PVPG    C12      4        0.4     14.027   
+    14        CH1      1   PVPG    C13      4        0.3     13.019   
+    15         OE      1   PVPG    O14      4       -0.7    15.9994   
+    16        CH0      1   PVPG    C15      4        0.7     12.011   
+    17          O      1   PVPG    O16      4       -0.7    15.9994   
+    18        CH2      1   PVPG    C17      5          0     14.027   
+    19        CH2      1   PVPG    C18      5          0     14.027   
+    20        CH2      1   PVPG    C19      6          0     14.027   
+    21        CH2      1   PVPG    C20      6          0     14.027   
+    22        CH2      1   PVPG    C21      7          0     14.027   
+    23        CH2      1   PVPG    C22      7          0     14.027   
+    24        CH2      1   PVPG    C23      8          0     14.027   
+    25        CH2      1   PVPG    C24      8          0     14.027   
+    26        CH2      1   PVPG    C25      9          0     14.027   
+    27        CR1      1   PVPG    C26      9          0     13.019   
+    28        CR1      1   PVPG    C27     10          0     13.019   
+    29        CH2      1   PVPG    C28     10          0     14.027   
+    30        CH2      1   PVPG    C29     11          0     14.027   
+    31        CH2      1   PVPG    C30     11          0     14.027   
+    32        CH2      1   PVPG    C31     12          0     14.027   
+    33        CH2      1   PVPG    CA1     12          0     14.027   
+    34        CH3      1   PVPG    CA2     13          0     15.035   
+    35        CH2      1   PVPG    C32     14        0.5     14.027   
+    36         OE      1   PVPG    O33     14       -0.7    15.9994   
+    37        CH0      1   PVPG    C34     14        0.8     12.011   
+    38          O      1   PVPG    O35     14       -0.6    15.9994   
+    39        CH2      1   PVPG    C36     15          0     14.027   
+    40        CH2      1   PVPG    C37     15          0     14.027   
+    41        CH2      1   PVPG    C38     16          0     14.027   
+    42        CH2      1   PVPG    C39     16          0     14.027   
+    43        CH2      1   PVPG    C40     17          0     14.027   
+    44        CH2      1   PVPG    C41     17          0     14.027   
+    45        CH2      1   PVPG    C42     18          0     14.027   
+    46        CH2      1   PVPG    C43     18          0     14.027   
+    47        CH2      1   PVPG    C44     19          0     14.027   
+    48        CH2      1   PVPG    C45     19          0     14.027   
+    49        CH2      1   PVPG    C46     20          0     14.027   
+    50        CH2      1   PVPG    C47     20          0     14.027   
+    51        CH2      1   PVPG    C48     21          0     14.027   
+    52        CH2      1   PVPG    C49     21          0     14.027   
+    53        CH3      1   PVPG    C50     22          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07 
+    2     3     2    0.1430  8.1800e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1430  8.1800e+06 
+    4     7     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.5700e+07 
+    7     8     2    0.1430  8.1800e+06 
+    8     9     2    0.1610  4.8400e+06 
+    9    10     2    0.1480  8.6000e+06 
+    9    11     2    0.1480  8.6000e+06 
+    9    12     2    0.1610  4.8400e+06 
+   12    13     2    0.1430  8.1800e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1430  8.1800e+06 
+   14    35     2    0.1530  7.1500e+06 
+   15    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1230  1.6600e+07 
+   16    18     2    0.1480  7.6400e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1330  1.1800e+07	 ; double bond
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   35    36     2    0.1430  8.1800e+06 
+   36    37     2    0.1330  1.1800e+07 
+   37    38     2    0.1230  1.6600e+07 
+   37    39     2    0.1480  7.6400e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    36     1  
+   14    17     1  
+   14    18     1  
+   14    37     1  
+   15    19     1  
+   15    36     1  
+   16    20     1  
+   16    35     1  
+   17    19     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+;
+; No pair around double bond
+;
+;   26    29     1 
+;
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   35    38     1  
+   35    39     1  
+   36    40     1  
+   37    41     1  
+   38    40     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    3     4     7     2    109.50      520.00 
+    5     4     7     2    109.50      520.00 
+    4     5     6     2    109.50      450.00 
+    4     7     8     2    109.50      520.00 
+    7     8     9     2    120.00      530.00 
+    8     9    10     2    109.60      450.00 
+    8     9    11     2    109.60      450.00 
+    8     9    12     2    103.00      420.00 
+   10     9    11     2    120.00      780.00 
+   10     9    12     2    109.60      450.00 
+   11     9    12     2    109.60      450.00 
+    9    12    13     2    120.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    109.50      520.00 
+   13    14    35     2    109.50      520.00 
+   15    14    35     2    109.50      520.00 
+   14    15    16     2    117.00      635.00 
+   15    16    17     2    122.00      700.00 
+   15    16    18     2    113.00      545.00 
+   17    16    18     2    125.00      750.00 
+   16    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    120.00      560.00	 ; double bond
+   27    28    29     2    120.00      560.00	 ; double bond
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   14    35    36     2    111.00      530.00 
+   35    36    37     2    117.00      635.00 
+   36    37    38     2    122.00      700.00 
+   36    37    39     2    113.00      545.00 
+   38    37    39     2    125.00      750.00 
+   37    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 7 1 0.000 5.92 3 
+3 4 5 6 1 0.000 1.26 3 
+3 4 7 8 1 0.000 5.92 3 
+4 7 8 9 1 0.000 3.77 3 
+7 8 9 12 1 0.000 5.09 2 
+7 8 9 12 1 0.000 3.19 3 
+8 9 12 13 1 0.000 5.09 2 
+8 9 12 13 1 0.000 3.19 3 
+9 12 13 14 1 0.000 3.77 3 
+12 13 14 35 1 0.000 5.92 3 
+13 14 15 16 1 0.000 3.77 3 
+13 14 35 36 1 0.000 5.92 3 
+14 15 16 18 1 180.000 24 2 
+15 16 18 19 1 0.000 1 6 
+16 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+;
+; double bond parameters below
+;
+24 25 26 27 1 0 3.35 1 
+24 25 26 27 1 180 1.66 2 
+24 25 26 27 1 0 7.333 3 
+25 26 27 28 3 2.885 4.17 7.8 4.4 0 0 
+27 28 29 30 3 2.885 4.17 7.8 4.4 0 0 
+28 29 30 31 1 0 3.35 1 
+28 29 30 31 1 180 1.66 2 
+28 29 30 31 1 0 7.333 3 
+;
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 1 6 
+27 28 29 30 1 0.000 1 6 
+28 29 30 31 1 0.000 5.92 3 
+;
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+14 35 36 37 1 0.000 3.77 3 
+35 36 37 39 1 180.000 24 2 
+36 37 39 40 1 0.000 1 6 
+37 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG
+13 35 15 14 2 35.26439 334.84617 
+16 15 18 17 2 0.0 167.42309 
+26 27 28 29 2 0.0 167.42309 
+37 36 39 38 2 0.0 167.42309 
+
+;
+; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+POPC                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPC rtp POPC q  0.0
+1 CH3_ 1 POPC C1 1 0.282843 15.035 ; qtot 0.4
+2 CH3_ 1 POPC C2 1 0.282843 15.035 ; qtot 0.8
+3 CH3_ 1 POPC C3 1 0.282843 15.035 ; qtot 1.2
+4 NL_ 1 POPC N4 1 -0.353553 14.0067 ; qtot 0.7
+5 CH2_ 1 POPC C5 1 0.212132 14.027 ; qtot 1
+6 CH2_ 1 POPC C6 2 0.282843 14.027 ; qtot 1.4
+7 OA_ 1 POPC O7 2 -0.565685 15.9994 ; qtot 0.6
+8 P_ 1 POPC P8 2 1.20208 30.9738 ; qtot 2.3
+9 OM_ 1 POPC O9 2 -0.565685 15.9994 ; qtot 1.5
+10 OM_ 1 POPC O10 2 -0.565685 15.9994 ; qtot 0.7
+11 OA_ 1 POPC O11 2 -0.494975 15.9994 ; qtot 0
+12 CH2_ 1 POPC C12 3 0.282843 14.027 ; qtot 0.4
+13 CH1_ 1 POPC C13 3 0.212132 13.019 ; qtot 0.7
+14 OE_ 1 POPC O14 3 -0.494975 15.9994 ; qtot 0
+15 CH0_ 1 POPC C15 3 0.494975 12.011 ; qtot 0.7
+16 O_ 1 POPC O16 3 -0.494975 15.9994 ; qtot 0
+17 CH2_ 1 POPC C17 4 0 14.027 ; qtot 0
+18 CH2_ 1 POPC C18 4 0 14.027 ; qtot 0
+19 CH2_ 1 POPC C19 5 0 14.027 ; qtot 0
+20 CH2_ 1 POPC C20 5 0 14.027 ; qtot 0
+21 CH2_ 1 POPC C21 6 0 14.027 ; qtot 0
+22 CH2_ 1 POPC C22 6 0 14.027 ; qtot 0
+23 CH2_ 1 POPC C23 7 0 14.027 ; qtot 0
+24 CR1_ 1 POPC C24 7 0 13.019 ; qtot 0		; double bond
+25 CR1_ 1 POPC C25 8 0 13.019 ; qtot 0		; double bond
+26 CH2_ 1 POPC C26 8 0 14.027 ; qtot 0
+27 CH2_ 1 POPC C27 9 0 14.027 ; qtot 0		
+28 CH2_ 1 POPC C28 9 0 14.027 ; qtot 0
+29 CH2_ 1 POPC C29 10 0 14.027 ; qtot 0
+30 CH2_ 1 POPC C30 10 0 14.027 ; qtot 0
+31 CH2_ 1 POPC C31 11 0 14.027 ; qtot 0
+32 CH2_ 1 POPC CA1 11 0 14.027 ; qtot 0
+33 CH3_ 1 POPC CA2 12 0 15.035 ; qtot 0
+34 CH2_ 1 POPC C32 13 0.353553 14.027 ; qtot 0.5
+35 OE_ 1 POPC O33 13 -0.494975 15.9994 ; qtot -0.2
+36 CH0_ 1 POPC C34 13 0.565685 12.011 ; qtot 0.6
+37 O_ 1 POPC O35 13 -0.424264 15.9994 ; qtot 0
+38 CH2_ 1 POPC C36 14 0 14.027 ; qtot 0
+39 CH2_ 1 POPC C37 14 0 14.027 ; qtot 0
+40 CH2_ 1 POPC C38 15 0 14.027 ; qtot 0
+41 CH2_ 1 POPC C39 15 0 14.027 ; qtot 0
+42 CH2_ 1 POPC C40 16 0 14.027 ; qtot 0
+43 CH2_ 1 POPC C41 16 0 14.027 ; qtot 0
+44 CH2_ 1 POPC C42 17 0 14.027 ; qtot 0
+45 CH2_ 1 POPC C43 17 0 14.027 ; qtot 0
+46 CH2_ 1 POPC C44 18 0 14.027 ; qtot 0
+47 CH2_ 1 POPC C45 18 0 14.027 ; qtot 0
+48 CH2_ 1 POPC C46 19 0 14.027 ; qtot 0
+49 CH2_ 1 POPC C47 19 0 14.027 ; qtot 0
+50 CH2_ 1 POPC C48 20 0 14.027 ; qtot 0
+51 CH2_ 1 POPC C49 20 0 14.027 ; qtot 0
+52 CH3_ 1 POPC C50 21 0 15.035 ; qtot 0
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06 
+    2     4     2    0.1470  8.7100e+06 
+    3     4     2    0.1470  8.7100e+06 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    34     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1330  1.1800e+07	 ; double bond
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   34    35     2    0.1430  8.1800e+06 
+   35    36     2    0.1330  1.1800e+07 
+   36    37     2    0.1230  1.6600e+07 
+   36    38     2    0.1480  7.6400e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1  
+    2     6     1  
+    3     6     1  
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    34     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    17     1  
+   13    36     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+;
+; No pair around double bond
+;
+;   23    26     1 
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   34    37     1  
+   34    38     1  
+   35    39     1  
+   36    40     1  
+   37    39     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00 
+    1     4     3     2    109.50      520.00 
+    1     4     5     2    109.50      520.00 
+    2     4     3     2    109.50      520.00 
+    2     4     5     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    34     2    109.50      520.00 
+   14    13    34     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    120.00      560.00	 ; double bond
+   24    25    26     2    120.00      560.00	 ; double bond
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   13    34    35     2    111.00      530.00 
+   34    35    36     2    117.00      635.00 
+   35    36    37     2    122.00      700.00 
+   35    36    38     2    113.00      545.00 
+   37    36    38     2    125.00      750.00 
+   36    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 1.885 3 
+4 5 6 7 1 180.000 2.93 1 
+4 5 6 7 1 0.000 4.31 3 
+5 6 7 8 1 0.000 1.885 3 
+6 7 8 11 1 0.000 2.545 2 
+6 7 8 11 1 0.000 1.595 3 
+7 8 11 12 1 0.000 2.545 2 
+7 8 11 12 1 0.000 1.595 3 
+8 11 12 13 1 0.000 1.885 3 
+11 12 13 34 1 0.000 2.96 3 
+12 13 14 15 1 0.000 1.885 3 
+12 13 34 35 1 0.000 2.96 3 
+13 14 15 17 1 180.000 12 2 
+14 15 17 18 1 0.000 0.5 6 
+15 17 18 19 1 0.000 2.96 3 
+17 18 19 20 1 0.000 2.96 3 
+18 19 20 21 1 0.000 2.96 3 
+19 20 21 22 1 0.000 2.96 3 
+20 21 22 23 1 0.000 2.96 3 
+
+21 22 23 24 1 0.000 2.96 3 
+22 23 24 25 1 0.000 0.5 6 
+24 25 26 27 1 0.000 0.5 6 
+25 26 27 28 1 0.000 2.96 3 
+
+26 27 28 29 1 0.000 2.96 3 
+27 28 29 30 1 0.000 2.96 3 
+28 29 30 31 1 0.000 2.96 3 
+29 30 31 32 1 0.000 2.96 3 
+30 31 32 33 1 0.000 2.96 3 
+13 34 35 36 1 0.000 1.885 3 
+34 35 36 38 1 180.000 12 2 
+35 36 38 39 1 0.000 0.5 6 
+36 38 39 40 1 0.000 2.96 3 
+38 39 40 41 1 0.000 2.96 3 
+39 40 41 42 1 0.000 2.96 3 
+40 41 42 43 1 0.000 2.96 3 
+41 42 43 44 1 0.000 2.96 3 
+42 43 44 45 1 0.000 2.96 3 
+43 44 45 46 1 0.000 2.96 3 
+44 45 46 47 1 0.000 2.96 3 
+45 46 47 48 1 0.000 2.96 3 
+46 47 48 49 1 0.000 2.96 3 
+47 48 49 50 1 0.000 2.96 3 
+48 49 50 51 1 0.000 2.96 3 
+49 50 51 52 1 0.000 2.96 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+12 34 14 13 2 35.26439 167.423085 
+15 14 17 16 2 0.0 83.711545 
+23 24 25 26 2 0.0 83.711545 ; double bond
+36 35 38 37 2 0.0 83.711545 
+;
+; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+POPE                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPE rtp POPE q  0.0
+     1          H      1   POPE     H1      1        0.4      1.008   
+     2          H      1   POPE     H2      1        0.4      1.008   
+     3          H      1   POPE     H3      1        0.4      1.008   
+     4         NL      1   POPE     N4      1       -0.5    14.0067   
+     5        CH2      1   POPE     C5      1        0.3     14.027   
+     6        CH2      1   POPE     C6      2        0.4     14.027   
+     7         OA      1   POPE     O7      2       -0.8    15.9994   
+     8          P      1   POPE     P8      2        1.7    30.9738   
+     9         OM      1   POPE     O9      2       -0.8    15.9994   
+    10         OM      1   POPE    O10      2       -0.8    15.9994   
+    11         OA      1   POPE    O11      2       -0.7    15.9994   
+    12        CH2      1   POPE    C12      3        0.4     14.027   
+    13        CH1      1   POPE    C13      3        0.3     13.019   
+    14         OE      1   POPE    O14      3       -0.7    15.9994   
+    15        CH0      1   POPE    C15      3        0.7     12.011   
+    16          O      1   POPE    O16      3       -0.7    15.9994   
+    17        CH2      1   POPE    C17      4          0     14.027   
+    18        CH2      1   POPE    C18      4          0     14.027   
+    19        CH2      1   POPE    C19      5          0     14.027   
+    20        CH2      1   POPE    C20      5          0     14.027   
+    21        CH2      1   POPE    C21      6          0     14.027   
+    22        CH2      1   POPE    C22      6          0     14.027   
+    23        CH2      1   POPE    C23      7          0     14.027   
+    24        CR1      1   POPE    C24      7          0     13.019   
+    25        CR1      1   POPE    C25      8          0     13.019   
+    26        CH2      1   POPE    C26      8          0     14.027   
+    27        CH2      1   POPE    C27      9          0     14.027   
+    28        CH2      1   POPE    C28      9          0     14.027   
+    29        CH2      1   POPE    C29     10          0     14.027   
+    30        CH2      1   POPE    C30     10          0     14.027   
+    31        CH2      1   POPE    C31     11          0     14.027   
+    32        CH2      1   POPE    CA1     11          0     14.027   
+    33        CH3      1   POPE    CA2     12          0     15.035   
+    34        CH2      1   POPE    C32     13        0.5     14.027   
+    35         OE      1   POPE    O33     13       -0.7    15.9994   
+    36        CH0      1   POPE    C34     13        0.8     12.011   
+    37          O      1   POPE    O35     13       -0.6    15.9994   
+    38        CH2      1   POPE    C36     14          0     14.027   
+    39        CH2      1   POPE    C37     14          0     14.027   
+    40        CH2      1   POPE    C38     15          0     14.027   
+    41        CH2      1   POPE    C39     15          0     14.027   
+    42        CH2      1   POPE    C40     16          0     14.027   
+    43        CH2      1   POPE    C41     16          0     14.027   
+    44        CH2      1   POPE    C42     17          0     14.027   
+    45        CH2      1   POPE    C43     17          0     14.027   
+    46        CH2      1   POPE    C44     18          0     14.027   
+    47        CH2      1   POPE    C45     18          0     14.027   
+    48        CH2      1   POPE    C46     19          0     14.027   
+    49        CH2      1   POPE    C47     19          0     14.027   
+    50        CH2      1   POPE    C48     20          0     14.027   
+    51        CH2      1   POPE    C49     20          0     14.027   
+    52        CH3      1   POPE    C50     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07 
+    2     4     2    0.1000  1.8700e+07 
+    3     4     2    0.1000  1.8700e+07 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    34     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1330  1.1800e+07	 ; double bond
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   34    35     2    0.1430  8.1800e+06 
+   35    36     2    0.1330  1.1800e+07 
+   36    37     2    0.1230  1.6600e+07 
+   36    38     2    0.1480  7.6400e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+;
+; No need for hydrogen pairs
+;
+;    1     6     1 
+;    2     6     1 
+;    3     6     1 
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    34     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    17     1  
+   13    36     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+;
+; No pair around double bond
+;
+;   23    26     1 
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   34    37     1  
+   34    38     1  
+   35    39     1  
+   36    40     1  
+   37    39     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00 
+    1     4     3     2    109.50      380.00 
+    1     4     5     2    109.50      425.00 
+    2     4     3     2    109.50      380.00 
+    2     4     5     2    109.50      425.00 
+    3     4     5     2    109.50      425.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    34     2    109.50      520.00 
+   14    13    34     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    120.00      560.00	 ; double bond
+   24    25    26     2    120.00      560.00	 ; double bond
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   13    34    35     2    111.00      530.00 
+   34    35    36     2    117.00      635.00 
+   35    36    37     2    122.00      700.00 
+   35    36    38     2    113.00      545.00 
+   37    36    38     2    125.00      750.00 
+   36    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 34 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 34 35 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 1 6 
+24 25 26 27 1 0.000 1 6 
+25 26 27 28 1 0.000 5.92 3 
+
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+13 34 35 36 1 0.000 3.77 3 
+34 35 36 38 1 180.000 24 2 
+35 36 38 39 1 0.000 1 6 
+36 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+12 34 14 13 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+23 24 25 26 2 0.0 167.42309 ; double bond
+36 35 38 37 2 0.0 167.42309 
+;
+; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+POPG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPG rtp POPG q -1.0
+     1          H      1   POPG     H0      1      0.417      1.008   
+     2         OA      1   POPG     O1      1     -0.574    15.9994   
+     3        CH2      1   POPG     C2      1      0.157     14.027   
+     4        CH1      1   POPG     C3      2      0.157     13.019   
+     5         OA      1   POPG     O4      2     -0.574    15.9994   
+     6          H      1   POPG     H5      2      0.417      1.008   
+     7        CH2      1   POPG     C6      3        0.4     14.027   
+     8         OA      1   POPG     O7      3       -0.8    15.9994   
+     9          P      1   POPG     P8      3        1.7    30.9738   
+    10         OM      1   POPG     O9      3       -0.8    15.9994   
+    11         OM      1   POPG    O10      3       -0.8    15.9994   
+    12         OA      1   POPG    O11      3       -0.7    15.9994   
+    13        CH2      1   POPG    C12      4        0.4     14.027   
+    14        CH1      1   POPG    C13      4        0.3     13.019   
+    15         OE      1   POPG    O14      4       -0.7    15.9994   
+    16        CH0      1   POPG    C15      4        0.7     12.011   
+    17          O      1   POPG    O16      4       -0.7    15.9994   
+    18        CH2      1   POPG    C17      5          0     14.027   
+    19        CH2      1   POPG    C18      5          0     14.027   
+    20        CH2      1   POPG    C19      6          0     14.027   
+    21        CH2      1   POPG    C20      6          0     14.027   
+    22        CH2      1   POPG    C21      7          0     14.027   
+    23        CH2      1   POPG    C22      7          0     14.027   
+    24        CH2      1   POPG    C23      8          0     14.027   
+    25        CR1      1   POPG    C24      8          0     13.019   
+    26        CR1      1   POPG    C25      9          0     13.019   
+    27        CH2      1   POPG    C26      9          0     14.027   
+    28        CH2      1   POPG    C27     10          0     14.027   
+    29        CH2      1   POPG    C28     10          0     14.027   
+    30        CH2      1   POPG    C29     11          0     14.027   
+    31        CH2      1   POPG    C30     11          0     14.027   
+    32        CH2      1   POPG    C31     12          0     14.027   
+    33        CH2      1   POPG    CA1     12          0     14.027   
+    34        CH3      1   POPG    CA2     13          0     15.035   
+    35        CH2      1   POPG    C32     14        0.5     14.027   
+    36         OE      1   POPG    O33     14       -0.7    15.9994   
+    37        CH0      1   POPG    C34     14        0.8     12.011   
+    38          O      1   POPG    O35     14       -0.6    15.9994   
+    39        CH2      1   POPG    C36     15          0     14.027   
+    40        CH2      1   POPG    C37     15          0     14.027   
+    41        CH2      1   POPG    C38     16          0     14.027   
+    42        CH2      1   POPG    C39     16          0     14.027   
+    43        CH2      1   POPG    C40     17          0     14.027   
+    44        CH2      1   POPG    C41     17          0     14.027   
+    45        CH2      1   POPG    C42     18          0     14.027   
+    46        CH2      1   POPG    C43     18          0     14.027   
+    47        CH2      1   POPG    C44     19          0     14.027   
+    48        CH2      1   POPG    C45     19          0     14.027   
+    49        CH2      1   POPG    C46     20          0     14.027   
+    50        CH2      1   POPG    C47     20          0     14.027   
+    51        CH2      1   POPG    C48     21          0     14.027   
+    52        CH2      1   POPG    C49     21          0     14.027   
+    53        CH3      1   POPG    C50     22          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07 
+    2     3     2    0.1430  8.1800e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1430  8.1800e+06 
+    4     7     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.5700e+07 
+    7     8     2    0.1430  8.1800e+06 
+    8     9     2    0.1610  4.8400e+06 
+    9    10     2    0.1480  8.6000e+06 
+    9    11     2    0.1480  8.6000e+06 
+    9    12     2    0.1610  4.8400e+06 
+   12    13     2    0.1430  8.1800e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1430  8.1800e+06 
+   14    35     2    0.1530  7.1500e+06 
+   15    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1230  1.6600e+07 
+   16    18     2    0.1480  7.6400e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1330  1.1800e+07  ; double bond
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   35    36     2    0.1430  8.1800e+06 
+   36    37     2    0.1330  1.1800e+07 
+   37    38     2    0.1230  1.6600e+07 
+   37    39     2    0.1480  7.6400e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    36     1  
+   14    17     1  
+   14    18     1  
+   14    37     1  
+   15    19     1  
+   15    36     1  
+   16    20     1  
+   16    35     1  
+   17    19     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+;
+; No pair around double bond
+;
+;   24    27     1 
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   35    38     1  
+   35    39     1  
+   36    40     1  
+   37    41     1  
+   38    40     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    3     4     7     2    109.50      520.00 
+    5     4     7     2    109.50      520.00 
+    4     5     6     2    109.50      450.00 
+    4     7     8     2    109.50      520.00 
+    7     8     9     2    120.00      530.00 
+    8     9    10     2    109.60      450.00 
+    8     9    11     2    109.60      450.00 
+    8     9    12     2    103.00      420.00 
+   10     9    11     2    120.00      780.00 
+   10     9    12     2    109.60      450.00 
+   11     9    12     2    109.60      450.00 
+    9    12    13     2    120.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    109.50      520.00 
+   13    14    35     2    109.50      520.00 
+   15    14    35     2    109.50      520.00 
+   14    15    16     2    117.00      635.00 
+   15    16    17     2    122.00      700.00 
+   15    16    18     2    113.00      545.00 
+   17    16    18     2    125.00      750.00 
+   16    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    120.00      560.00	 ; double bond
+   25    26    27     2    120.00      560.00	 ; double bond
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   14    35    36     2    111.00      530.00 
+   35    36    37     2    117.00      635.00 
+   36    37    38     2    122.00      700.00 
+   36    37    39     2    113.00      545.00 
+   38    37    39     2    125.00      750.00 
+   37    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 7 1 0.000 5.92 3 
+3 4 5 6 1 0.000 1.26 3 
+3 4 7 8 1 0.000 5.92 3 
+4 7 8 9 1 0.000 3.77 3 
+7 8 9 12 1 0.000 5.09 2 
+7 8 9 12 1 0.000 3.19 3 
+8 9 12 13 1 0.000 5.09 2 
+8 9 12 13 1 0.000 3.19 3 
+9 12 13 14 1 0.000 3.77 3 
+12 13 14 35 1 0.000 5.92 3 
+13 14 15 16 1 0.000 3.77 3 
+13 14 35 36 1 0.000 5.92 3 
+14 15 16 18 1 180.000 24 2 
+15 16 18 19 1 0.000 1 6 
+16 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+;
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 1 6 
+25 26 27 28 1 0.000 1 6 
+26 27 28 29 1 0.000 5.92 3 
+;
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+14 35 36 37 1 0.000 3.77 3 
+35 36 37 39 1 180.000 24 2 
+36 37 39 40 1 0.000 1 6 
+37 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG
+13 35 15 14 2 35.26439 334.84617 
+16 15 18 17 2 0.0 167.42309 
+24 25 26 27 2 0.0 167.42309 
+37 36 39 38 2 0.0 167.42309 
+
+
+;
+; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.).
+;
+; This is made from the combination of two PVPG molecules (both in this topology and in E. coli).
+;
+[ moleculetype ] 
+; Name            nrexcl
+CARD                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 CARD rtp CARD q -2.0
+     1        CH3      1   CARD   C50'      1          0     15.035   
+     2        CH2      1   CARD   C49'      2          0     14.027   
+     3        CH2      1   CARD   C48'      2          0     14.027   
+     4        CH2      1   CARD   C47'      3          0     14.027   
+     5        CH2      1   CARD   C46'      3          0     14.027   
+     6        CH2      1   CARD   C45'      4          0     14.027   
+     7        CH2      1   CARD   C44'      4          0     14.027   
+     8        CH2      1   CARD   C43'      5          0     14.027   
+     9        CH2      1   CARD   C42'      5          0     14.027   
+    10        CH2      1   CARD   C41'      6          0     14.027   
+    11        CH2      1   CARD   C40'      6          0     14.027   
+    12        CH2      1   CARD   C39'      7          0     14.027   
+    13        CH2      1   CARD   C38'      7          0     14.027   
+    14        CH2      1   CARD   C37'      8          0     14.027   
+    15        CH2      1   CARD   C36'      8          0     14.027   
+    16          O      1   CARD   O35'      9       -0.6    15.9994   
+    17        CH0      1   CARD   C34'      9        0.8     12.011   
+    18         OE      1   CARD   O33'      9       -0.7    15.9994   
+    19        CH2      1   CARD   C32'      9        0.5     14.027   
+    20        CH3      1   CARD   CA2'     10          0     15.035   
+    21        CH2      1   CARD   CA1'     11          0     14.027   
+    22        CH2      1   CARD   C31'     11          0     14.027   
+    23        CH2      1   CARD   C30'     12          0     14.027   
+    24        CH2      1   CARD   C29'     12          0     14.027   
+    25        CH2      1   CARD   C28'     13          0     14.027   
+    26        CR1      1   CARD   C27'     13          0     13.019   
+    27        CR1      1   CARD   C26'     14          0     13.019   
+    28        CH2      1   CARD   C25'     14          0     14.027   
+    29        CH2      1   CARD   C24'     15          0     14.027   
+    30        CH2      1   CARD   C23'     15          0     14.027   
+    31        CH2      1   CARD   C22'     16          0     14.027   
+    32        CH2      1   CARD   C21'     16          0     14.027   
+    33        CH2      1   CARD   C20'     17          0     14.027   
+    34        CH2      1   CARD   C19'     17          0     14.027   
+    35        CH2      1   CARD   C18'     18          0     14.027   
+    36        CH2      1   CARD   C17'     18          0     14.027   
+    37          O      1   CARD   O16'     19       -0.7    15.9994   
+    38        CH0      1   CARD   C15'     19        0.7     12.011   
+    39         OE      1   CARD   O14'     19       -0.7    15.9994   
+    40        CH1      1   CARD   C13'     19        0.3     13.019   
+    41        CH2      1   CARD   C12'     19        0.4     14.027   
+    42         OA      1   CARD   O11'     20       -0.7    15.9994   
+    43         OM      1   CARD   O10'     20       -0.8    15.9994   
+    44         OM      1   CARD    O9'     20       -0.8    15.9994   
+    45          P      1   CARD    P8'     20        1.7    30.9738   
+    46         OA      1   CARD    O7'     20       -0.8    15.9994   
+    47        CH2      1   CARD    C6'     20        0.4     14.027   
+    48        CH1      1   CARD     C3     21      0.157     13.019   
+    49         OA      1   CARD     O4     21     -0.574    15.9994   
+    50          H      1   CARD     H5     21      0.417      1.008   
+    51        CH2      1   CARD     C6     22        0.4     14.027   
+    52         OA      1   CARD     O7     22       -0.8    15.9994   
+    53          P      1   CARD     P8     22        1.7    30.9738   
+    54         OM      1   CARD     O9     22       -0.8    15.9994   
+    55         OM      1   CARD    O10     22       -0.8    15.9994   
+    56         OA      1   CARD    O11     22       -0.7    15.9994   
+    57        CH2      1   CARD    C12     23        0.4     14.027   
+    58        CH1      1   CARD    C13     23        0.3     13.019   
+    59         OE      1   CARD    O14     23       -0.7    15.9994   
+    60        CH0      1   CARD    C15     23        0.7     12.011   
+    61          O      1   CARD    O16     23       -0.7    15.9994   
+    62        CH2      1   CARD    C17     24          0     14.027   
+    63        CH2      1   CARD    C18     24          0     14.027   
+    64        CH2      1   CARD    C19     25          0     14.027   
+    65        CH2      1   CARD    C20     25          0     14.027   
+    66        CH2      1   CARD    C21     26          0     14.027   
+    67        CH2      1   CARD    C22     26          0     14.027   
+    68        CH2      1   CARD    C23     27          0     14.027   
+    69        CH2      1   CARD    C24     27          0     14.027   
+    70        CH2      1   CARD    C25     28          0     14.027   
+    71        CR1      1   CARD    C26     28          0     13.019   
+    72        CR1      1   CARD    C27     29          0     13.019   
+    73        CH2      1   CARD    C28     29          0     14.027   
+    74        CH2      1   CARD    C29     30          0     14.027   
+    75        CH2      1   CARD    C30     30          0     14.027   
+    76        CH2      1   CARD    C31     31          0     14.027   
+    77        CH2      1   CARD    CA1     31          0     14.027   
+    78        CH3      1   CARD    CA2     32          0     15.035   
+    79        CH2      1   CARD    C32     33        0.5     14.027   
+    80         OE      1   CARD    O33     33       -0.7    15.9994   
+    81        CH0      1   CARD    C34     33        0.8     12.011   
+    82          O      1   CARD    O35     33       -0.6    15.9994   
+    83        CH2      1   CARD    C36     34          0     14.027   
+    84        CH2      1   CARD    C37     34          0     14.027   
+    85        CH2      1   CARD    C38     35          0     14.027   
+    86        CH2      1   CARD    C39     35          0     14.027   
+    87        CH2      1   CARD    C40     36          0     14.027   
+    88        CH2      1   CARD    C41     36          0     14.027   
+    89        CH2      1   CARD    C42     37          0     14.027   
+    90        CH2      1   CARD    C43     37          0     14.027   
+    91        CH2      1   CARD    C44     38          0     14.027   
+    92        CH2      1   CARD    C45     38          0     14.027   
+    93        CH2      1   CARD    C46     39          0     14.027   
+    94        CH2      1   CARD    C47     39          0     14.027   
+    95        CH2      1   CARD    C48     40          0     14.027   
+    96        CH2      1   CARD    C49     40          0     14.027   
+    97        CH3      1   CARD    C50     41          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1530  7.1500e+06 
+    2     3     2    0.1530  7.1500e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1530  7.1500e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1530  7.1500e+06 
+    7     8     2    0.1530  7.1500e+06 
+    8     9     2    0.1530  7.1500e+06 
+    9    10     2    0.1530  7.1500e+06 
+   10    11     2    0.1530  7.1500e+06 
+   11    12     2    0.1530  7.1500e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1530  7.1500e+06 
+   15    17     2    0.1480  7.6400e+06 
+   16    17     2    0.1230  1.6600e+07 
+   17    18     2    0.1330  1.1800e+07 
+   18    19     2    0.1430  8.1800e+06 
+   19    40     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1330  1.1800e+07	 ; double bond
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    38     2    0.1480  7.6400e+06 
+   37    38     2    0.1230  1.6600e+07 
+   38    39     2    0.1330  1.1800e+07 
+   39    40     2    0.1430  8.1800e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1430  8.1800e+06 
+   42    45     2    0.1610  4.8400e+06 
+   43    45     2    0.1480  8.6000e+06 
+   44    45     2    0.1480  8.6000e+06 
+   45    46     2    0.1610  4.8400e+06 
+   46    47     2    0.1430  8.1800e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1430  8.1800e+06 
+   48    51     2    0.1530  7.1500e+06 
+   49    50     2    0.1000  1.5700e+07 
+   51    52     2    0.1430  8.1800e+06 
+   52    53     2    0.1610  4.8400e+06 
+   53    54     2    0.1480  8.6000e+06 
+   53    55     2    0.1480  8.6000e+06 
+   53    56     2    0.1610  4.8400e+06 
+   56    57     2    0.1430  8.1800e+06 
+   57    58     2    0.1530  7.1500e+06 
+   58    59     2    0.1430  8.1800e+06 
+   58    79     2    0.1530  7.1500e+06 
+   59    60     2    0.1330  1.1800e+07 
+   60    61     2    0.1230  1.6600e+07 
+   60    62     2    0.1480  7.6400e+06 
+   62    63     2    0.1530  7.1500e+06 
+   63    64     2    0.1530  7.1500e+06 
+   64    65     2    0.1530  7.1500e+06 
+   65    66     2    0.1530  7.1500e+06 
+   66    67     2    0.1530  7.1500e+06 
+   67    68     2    0.1530  7.1500e+06 
+   68    69     2    0.1530  7.1500e+06 
+   69    70     2    0.1530  7.1500e+06 
+   70    71     2    0.1530  7.1500e+06 
+   71    72     2    0.1330  1.1800e+07	 ; double bond
+   72    73     2    0.1530  7.1500e+06 
+   73    74     2    0.1530  7.1500e+06 
+   74    75     2    0.1530  7.1500e+06 
+   75    76     2    0.1530  7.1500e+06 
+   76    77     2    0.1530  7.1500e+06 
+   77    78     2    0.1530  7.1500e+06 
+   79    80     2    0.1430  8.1800e+06 
+   80    81     2    0.1330  1.1800e+07 
+   81    82     2    0.1230  1.6600e+07 
+   81    83     2    0.1480  7.6400e+06 
+   83    84     2    0.1530  7.1500e+06 
+   84    85     2    0.1530  7.1500e+06 
+   85    86     2    0.1530  7.1500e+06 
+   86    87     2    0.1530  7.1500e+06 
+   87    88     2    0.1530  7.1500e+06 
+   88    89     2    0.1530  7.1500e+06 
+   89    90     2    0.1530  7.1500e+06 
+   90    91     2    0.1530  7.1500e+06 
+   91    92     2    0.1530  7.1500e+06 
+   92    93     2    0.1530  7.1500e+06 
+   93    94     2    0.1530  7.1500e+06 
+   94    95     2    0.1530  7.1500e+06 
+   95    96     2    0.1530  7.1500e+06 
+   96    97     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    3     6     1  
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    7    10     1  
+    8    11     1  
+    9    12     1  
+   10    13     1  
+   11    14     1  
+   12    15     1  
+   13    17     1  
+   14    16     1  
+   14    18     1  
+   15    19     1  
+   16    19     1  
+   17    40     1  
+   18    39     1  
+   18    41     1  
+   19    38     1  
+   19    42     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+;
+; No pair around double bond
+;
+;   25    28     1 
+;
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   32    35     1  
+   33    36     1  
+   34    38     1  
+   35    37     1  
+   35    39     1  
+   36    40     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    45     1  
+   41    43     1  
+   41    44     1  
+   41    46     1  
+   42    47     1  
+   43    47     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   46    51     1  
+   47    50     1  
+   47    52     1  
+   48    53     1  
+   49    52     1  
+   50    51     1  
+   51    54     1  
+   51    55     1  
+   51    56     1  
+   52    57     1  
+   53    58     1  
+   54    57     1  
+   55    57     1  
+   56    59     1  
+   56    79     1  
+   57    60     1  
+   57    80     1  
+   58    61     1  
+   58    62     1  
+   58    81     1  
+   59    63     1  
+   59    80     1  
+   60    64     1  
+   60    79     1  
+   61    63     1  
+   62    65     1  
+   63    66     1  
+   64    67     1  
+   65    68     1  
+   66    69     1  
+   67    70     1  
+   68    71     1  
+   69    72     1  
+;
+; No pair around double bond
+;
+;   70    73     1 
+;
+   71    74     1  
+   72    75     1  
+   73    76     1  
+   74    77     1  
+   75    78     1  
+   79    82     1  
+   79    83     1  
+   80    84     1  
+   81    85     1  
+   82    84     1  
+   83    86     1  
+   84    87     1  
+   85    88     1  
+   86    89     1  
+   87    90     1  
+   88    91     1  
+   89    92     1  
+   90    93     1  
+   91    94     1  
+   92    95     1  
+   93    96     1  
+   94    97     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    111.00      530.00 
+    2     3     4     2    111.00      530.00 
+    3     4     5     2    111.00      530.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    111.00      530.00 
+    7     8     9     2    111.00      530.00 
+    8     9    10     2    111.00      530.00 
+    9    10    11     2    111.00      530.00 
+   10    11    12     2    111.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    17     2    111.00      530.00 
+   15    17    16     2    125.00      750.00 
+   15    17    18     2    113.00      545.00 
+   16    17    18     2    122.00      700.00 
+   17    18    19     2    117.00      635.00 
+   18    19    40     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    120.00      560.00	 ; double bond
+   26    27    28     2    120.00      560.00	 ; double bond
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   33    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    38     2    111.00      530.00 
+   36    38    37     2    125.00      750.00 
+   36    38    39     2    113.00      545.00 
+   37    38    39     2    122.00      700.00 
+   38    39    40     2    117.00      635.00 
+   19    40    39     2    109.50      520.00 
+   19    40    41     2    109.50      520.00 
+   39    40    41     2    109.50      520.00 
+   40    41    42     2    111.00      530.00 
+   41    42    45     2    120.00      530.00 
+   42    45    43     2    109.60      450.00 
+   42    45    44     2    109.60      450.00 
+   42    45    46     2    103.00      420.00 
+   43    45    44     2    120.00      780.00 
+   43    45    46     2    109.60      450.00 
+   44    45    46     2    109.60      450.00 
+   45    46    47     2    120.00      530.00 
+   46    47    48     2    109.50      520.00 
+   47    48    49     2    109.50      520.00 
+   47    48    51     2    109.50      520.00 
+   49    48    51     2    109.50      520.00 
+   48    49    50     2    109.50      450.00 
+   48    51    52     2    109.50      520.00 
+   51    52    53     2    120.00      530.00 
+   52    53    54     2    109.60      450.00 
+   52    53    55     2    109.60      450.00 
+   52    53    56     2    103.00      420.00 
+   54    53    55     2    120.00      780.00 
+   54    53    56     2    109.60      450.00 
+   55    53    56     2    109.60      450.00 
+   53    56    57     2    120.00      530.00 
+   56    57    58     2    111.00      530.00 
+   57    58    59     2    109.50      520.00 
+   57    58    79     2    109.50      520.00 
+   59    58    79     2    109.50      520.00 
+   58    59    60     2    117.00      635.00 
+   59    60    61     2    122.00      700.00 
+   59    60    62     2    113.00      545.00 
+   61    60    62     2    125.00      750.00 
+   60    62    63     2    111.00      530.00 
+   62    63    64     2    111.00      530.00 
+   63    64    65     2    111.00      530.00 
+   64    65    66     2    111.00      530.00 
+   65    66    67     2    111.00      530.00 
+   66    67    68     2    111.00      530.00 
+   67    68    69     2    111.00      530.00 
+   68    69    70     2    111.00      530.00 
+   69    70    71     2    111.00      530.00 
+   70    71    72     2    120.00      560.00	 ; double bond
+   71    72    73     2    120.00      560.00	 ; double bond
+   72    73    74     2    111.00      530.00 
+   73    74    75     2    111.00      530.00 
+   74    75    76     2    111.00      530.00 
+   75    76    77     2    111.00      530.00 
+   76    77    78     2    111.00      530.00 
+   58    79    80     2    111.00      530.00 
+   79    80    81     2    117.00      635.00 
+   80    81    82     2    122.00      700.00 
+   80    81    83     2    113.00      545.00 
+   82    81    83     2    125.00      750.00 
+   81    83    84     2    111.00      530.00 
+   83    84    85     2    111.00      530.00 
+   84    85    86     2    111.00      530.00 
+   85    86    87     2    111.00      530.00 
+   86    87    88     2    111.00      530.00 
+   87    88    89     2    111.00      530.00 
+   88    89    90     2    111.00      530.00 
+   89    90    91     2    111.00      530.00 
+   90    91    92     2    111.00      530.00 
+   91    92    93     2    111.00      530.00 
+   92    93    94     2    111.00      530.00 
+   93    94    95     2    111.00      530.00 
+   94    95    96     2    111.00      530.00 
+   95    96    97     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 5.92 3 
+2 3 4 5 1 0.000 5.92 3 
+3 4 5 6 1 0.000 5.92 3 
+4 5 6 7 1 0.000 5.92 3 
+5 6 7 8 1 0.000 5.92 3 
+6 7 8 9 1 0.000 5.92 3 
+7 8 9 10 1 0.000 5.92 3 
+8 9 10 11 1 0.000 5.92 3 
+9 10 11 12 1 0.000 5.92 3 
+10 11 12 13 1 0.000 5.92 3 
+11 12 13 14 1 0.000 5.92 3 
+12 13 14 15 1 0.000 5.92 3 
+13 14 15 17 1 0.000 5.92 3 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 180.000 24 2 
+17 18 19 40 1 0.000 3.77 3 
+18 19 40 41 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+;
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 1 6 
+26 27 28 29 1 0.000 1 6 
+27 28 29 30 1 0.000 5.92 3 
+;
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+32 33 34 35 1 0.000 5.92 3 
+33 34 35 36 1 0.000 5.92 3 
+34 35 36 38 1 0.000 5.92 3 
+35 36 38 39 1 0.000 1 6 
+36 38 39 40 1 180.000 24 2 
+38 39 40 41 1 0.000 3.77 3 
+19 40 41 42 1 0.000 5.92 3 
+40 41 42 45 1 0.000 3.77 3 
+41 42 45 46 1 0.000 3.19 3 
+41 42 45 46 1 0.000 5.09 2 
+42 45 46 47 1 0.000 3.19 3 
+42 45 46 47 1 0.000 5.09 2 
+45 46 47 48 1 0.000 3.77 3 
+46 47 48 51 1 0.000 5.92 3 
+47 48 49 50 1 0.000 1.26 3 
+47 48 51 52 1 0.000 5.92 3 
+48 51 52 53 1 0.000 3.77 3 
+51 52 53 56 1 0.000 5.09 2 
+51 52 53 56 1 0.000 3.19 3 
+52 53 56 57 1 0.000 5.09 2 
+52 53 56 57 1 0.000 3.19 3 
+53 56 57 58 1 0.000 3.77 3 
+56 57 58 79 1 0.000 5.92 3 
+57 58 59 60 1 0.000 3.77 3 
+57 58 79 80 1 0.000 5.92 3 
+58 59 60 62 1 180.000 24 2 
+59 60 62 63 1 0.000 1 6 
+60 62 63 64 1 0.000 5.92 3 
+62 63 64 65 1 0.000 5.92 3 
+63 64 65 66 1 0.000 5.92 3 
+64 65 66 67 1 0.000 5.92 3 
+65 66 67 68 1 0.000 5.92 3 
+66 67 68 69 1 0.000 5.92 3 
+67 68 69 70 1 0.000 5.92 3 
+;   
+68 69 70 71 1 0.000 5.92 3 
+69 70 71 72 1 0.000 1 6 
+71 72 73 74 1 0.000 1 6 
+72 73 74 75 1 0.000 5.92 3 
+; 
+73 74 75 76 1 0.000 5.92 3 
+74 75 76 77 1 0.000 5.92 3 
+75 76 77 78 1 0.000 5.92 3 
+58 79 80 81 1 0.000 3.77 3 
+79 80 81 83 1 180.000 24 2 
+80 81 83 84 1 0.000 1 6 
+81 83 84 85 1 0.000 5.92 3 
+83 84 85 86 1 0.000 5.92 3 
+84 85 86 87 1 0.000 5.92 3 
+85 86 87 88 1 0.000 5.92 3 
+86 87 88 89 1 0.000 5.92 3 
+87 88 89 90 1 0.000 5.92 3 
+88 89 90 91 1 0.000 5.92 3 
+89 90 91 92 1 0.000 5.92 3 
+90 91 92 93 1 0.000 5.92 3 
+91 92 93 94 1 0.000 5.92 3 
+92 93 94 95 1 0.000 5.92 3 
+93 94 95 96 1 0.000 5.92 3 
+94 95 96 97 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+16 15 18 17 2 0.0 167.42309 
+25 26 27 28 2 0.0 167.42309 
+37 36 39 38 2 0.0 167.42309 
+40 39 19 41 2 35.26439 334.84617 ; R
+47 49 51 48 2 35.26439 334.84617 ; S (well, not a true chiral centre in CARD)
+57 59 79 58 2 35.26439 334.84617 ; S
+60 59 62 61 2 0.0 167.42309 
+70 71 72 73 2 0.0 167.42309 
+81 80 83 82 2 0.0 167.42309 
+
+
+
+[ moleculetype ] 
+; Name   nrexcl
+CHOL     3 
+[ atoms ] 
+;  nr  type  resnr  resid  atom  cgnr  charge    mass    total_charge
+    1  CH2r    1     CHOL    C1    1    0.000  14.0270 
+    2  CH2r    1     CHOL    C2    1    0.000  14.0270 
+    3   CH1    1     CHOL    C3    1    0.250  13.0190 
+    4    OA    1     CHOL    O1    1   -0.650  15.9994 
+    5     H    1     CHOL   HO1    1    0.400   1.0080 
+    6  CH2r    1     CHOL    C4    1    0.000  14.0270      
+    7     C    1     CHOL    C5    2    0.100  12.0110 
+    8   CR1    1     CHOL    C6    2   -0.100  13.0190 
+    9  CH2r    1     CHOL    C7    2    0.000  14.0270 
+   10   CH1    1     CHOL    C8    2    0.000  13.0190 
+   11   CH1    1     CHOL    C9    2    0.000  13.0190 
+   12   CH0    1     CHOL   C10    2    0.000  12.0110 
+   13   CH3    1     CHOL   C19    2    0.000  15.0350      
+   14  CH2r    1     CHOL   C11    3    0.000  14.0270 
+   15   CH1    1     CHOL   C14    3    0.000  13.0190 
+   16  CH2r    1     CHOL   C12    3    0.000  14.0270 
+   17   CH0    1     CHOL   C13    3    0.000  12.0110 
+   18   CH3    1     CHOL   C18    3    0.000  15.0350      
+   19  CH2r    1     CHOL   C15    4    0.000  14.0270 
+   20  CH2r    1     CHOL   C16    4    0.000  14.0270 
+   21   CH1    1     CHOL   C17    4    0.000  13.0190      
+   22   CH1    1     CHOL   C20    5    0.000  13.0190 
+   23   CH3    1     CHOL   C21    5    0.000  15.0350 
+   24   CH2    1     CHOL   C22    5    0.000  14.0270 
+   25   CH2    1     CHOL   C23    5    0.000  14.0270 
+   26   CH2    1     CHOL   C24    5    0.000  14.0270 
+   27   CH1    1     CHOL   C25    5    0.000  13.0190 
+   28   CH3    1     CHOL   C26    5    0.000  15.0350 
+   29   CH3    1     CHOL   C27    5    0.000  15.0350      
+; total charge of the molecule:   0.000
+[ bonds ] 
+;  ai   aj  funct   c0         c1
+    1    2    2   0.1530   7.1500e+06 
+    1   12    2   0.1530   7.1500e+06 
+    2    3    2   0.1530   7.1500e+06 
+    3    4    2   0.1430   8.1800e+06 
+    3    6    2   0.1530   7.1500e+06 
+    4    5    2   0.1000   1.5700e+07 
+    6    7    2   0.1530   7.1500e+06 
+    7    8    2   0.1330   1.1800e+07 
+    7   12    2   0.1530   7.1500e+06 
+    8    9    2   0.1530   7.1500e+06 
+    9   10    2   0.1530   7.1500e+06 
+   10   11    2   0.1530   7.1500e+06 
+   10   15    2   0.1530   7.1500e+06 
+   11   12    2   0.1530   7.1500e+06 
+   11   14    2   0.1530   7.1500e+06 
+   12   13    2   0.1530   7.1500e+06 
+   14   16    2   0.1530   7.1500e+06 
+   15   17    2   0.1530   7.1500e+06 
+   15   19    2   0.1530   7.1500e+06 
+   16   17    2   0.1530   7.1500e+06 
+   17   18    2   0.1530   7.1500e+06 
+   17   21    2   0.1530   7.1500e+06 
+   19   20    2   0.1530   7.1500e+06 
+   20   21    2   0.1530   7.1500e+06 
+   21   22    2   0.1530   7.1500e+06 
+   22   23    2   0.1530   7.1500e+06 
+   22   24    2   0.1530   7.1500e+06 
+   24   25    2   0.1530   7.1500e+06 
+   25   26    2   0.1530   7.1500e+06 
+   26   27    2   0.1530   7.1500e+06 
+   27   29    2   0.1530   7.1500e+06 
+   27   28    2   0.1530   7.1500e+06 
+[ pairs ] 
+;  ai   aj  funct  ;  all 1-4 pairs but the ones excluded in GROMOS itp
+    1    4    1 
+    1    6    1 
+    1    8    1 
+    1   10    1 
+    1   14    1 
+    2    5    1 
+    2    7    1 
+    2   11    1 
+    2   13    1 
+    3    8    1 
+    3   12    1 
+    4    7    1 
+    5    6    1 
+    6   11    1 
+    6   13    1 
+    7   10    1 
+    7   14    1 
+    8   11    1 
+    8   13    1 
+    8   15    1 
+    9   14    1 
+    9   17    1 
+    9   19    1 
+   10   13    1 
+   10   16    1 
+   10   18    1 
+   10   20    1 
+   10   21    1 
+   11   17    1 
+   11   19    1 
+   12   15    1 
+   12   16    1 
+   13   14    1 
+   14   15    1 
+   14   18    1 
+   14   21    1 
+   15   22    1 
+   16   19    1 
+   16   20    1 
+   16   22    1 
+   17   23    1 
+   17   24    1 
+   18   19    1 
+   18   20    1 
+   18   22    1 
+   19   22    1 
+   20   23    1 
+   20   24    1 
+   21   25    1 
+   22   26    1 
+   23   25    1 
+   24   27    1 
+   25   28    1 
+   25   29    1 
+[ angles ] 
+;  ai   aj   ak  funct   angle     fc
+    2    1   12    2    111.00   530.00 
+    1    2    3    2    111.00   530.00 
+    2    3    4    2    111.00   530.00 
+    2    3    6    2    111.00   530.00 
+    4    3    6    2    111.00   530.00 
+    3    4    5    2    109.50   450.00 
+    3    6    7    2    111.00   530.00 
+    6    7    8    2    120.00   560.00 
+    6    7   12    2    120.00   560.00 
+    8    7   12    2    120.00   560.00 
+    7    8    9    2    120.00   560.00 
+    8    9   10    2    111.00   530.00 
+    9   10   11    2    111.00   530.00 
+    9   10   15    2    111.00   530.00 
+   11   10   15    2    111.00   530.00 
+   10   11   12    2    111.00   530.00 
+   10   11   14    2    111.00   530.00 
+   12   11   14    2    111.00   530.00 
+    1   12    7    2    111.00   530.00 
+    1   12   11    2    111.00   530.00 
+    1   12   13    2    111.00   530.00 
+    7   12   11    2    111.00   530.00 
+    7   12   13    2    111.00   530.00 
+   11   12   13    2    111.00   530.00 
+   11   14   16    2    111.00   530.00 
+   10   15   17    2    111.00   530.00 
+   10   15   19    2    116.00   465.00 
+   17   15   19    2    103.00   420.00 
+   14   16   17    2    111.00   530.00 
+   15   17   16    2    111.00   530.00 
+   15   17   18    2    111.00   530.00 
+   15   17   21    2    103.00   420.00 
+   16   17   18    2    111.00   530.00 
+   16   17   21    2    116.00   465.00 
+   18   17   21    2    111.00   530.00 
+   15   19   20    2    103.00   420.00 
+   19   20   21    2    108.00   465.00 
+   17   21   20    2    103.00   420.00 
+   17   21   22    2    111.00   530.00 
+   20   21   22    2    111.00   530.00 
+   21   22   23    2    111.00   530.00 
+   21   22   24    2    111.00   530.00 
+   23   22   24    2    111.00   530.00 
+   22   24   25    2    111.00   530.00 
+   24   25   26    2    111.00   530.00 
+   25   26   27    2    111.00   530.00 
+   26   27   28    2    111.00   530.00 
+   26   27   29    2    111.00   530.00 
+   28   27   29    2    111.00   530.00 
+[ dihedrals ] 
+; GROMOS improper dihedrals
+;  ai   aj   ak   al  funct   angle     fc
+12 7 8 9 2 0.00 167.36 
+7 6 8 12 2 0.00 167.36 
+3 2 4 6 2 35.26 334.72 
+10 9 11 15 2 35.26 334.72 
+11 12 10 14 2 35.26 334.72 
+15 17 10 19 2 35.26 334.72 
+21 17 20 22 2 35.26 334.72 
+22 21 23 24 2 35.26 334.72 
+27 26 28 29 2 35.26 334.72 
+[ dihedrals ] 
+;  ai   aj   ak   al  funct    ph0      cp     mult
+12 1 2 3 1 0.00 5.92 3 
+2 1 12 7 1 0.00 5.92 3 
+1 2 3 6 1 0.00 5.92 3 
+2 3 4 5 1 0.00 1.26 3 
+2 3 6 7 1 0.00 5.92 3 
+3 6 7 12 1 0.00 1 6 
+6 7 12 1 1 0.00 1 6 
+7 8 9 10 1 0.00 1 6 
+8 9 10 11 1 0.00 5.92 3 
+9 10 11 12 1 0.00 5.92 3 
+9 10 15 17 1 0.00 5.92 3 
+10 11 12 7 1 0.00 5.92 3 
+10 11 14 16 1 0.00 5.92 3 
+11 14 16 17 1 0.00 5.92 3 
+10 15 17 16 1 0.00 5.92 3 
+17 15 19 20 1 0.00 5.92 3 
+14 16 17 15 1 0.00 5.92 3 
+15 17 21 20 1 0.00 5.92 3 
+15 19 20 21 1 0.00 5.92 3 
+19 20 21 17 1 0.00 5.92 3 
+17 21 22 24 1 0.00 5.92 3 
+21 22 24 25 1 0.00 5.92 3 
+22 24 25 26 1 0.00 5.92 3 
+24 25 26 27 1 0.00 5.92 3 
+25 26 27 28 1 0.00 5.92 3 
+[ exclusions ] 
+;  ai   aj  funct  ;  GROMOS 1-4 exclusions
+    6    9 
+    9   12 
+
+;
+; GROMOS-CKP L-POPS. Thomas Piggot 2011
+;
+[ moleculetype ] 
+; Name            nrexcl
+POPS                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1         OM      1   POPS     O1      1     -0.635    15.9994   
+     2         OM      1   POPS     O2      1     -0.635    15.9994   
+     3          C      1   POPS     C3      1       0.27     12.011   
+     4        CH1      1   POPS     C4      2        0.3     13.019   
+     5         NL      1   POPS     N5      2       -0.5    14.0067   
+     6          H      1   POPS    HN1      2        0.4      1.008   
+     7          H      1   POPS    HN2      2        0.4      1.008   
+     8          H      1   POPS    HN3      2        0.4      1.008   
+     9        CH2      1   POPS     C6      3        0.4     14.027   
+    10         OA      1   POPS     O7      3       -0.8    15.9994   
+    11          P      1   POPS     P8      3        1.7    30.9738   
+    12         OM      1   POPS     O9      3       -0.8    15.9994   
+    13         OM      1   POPS    O10      3       -0.8    15.9994   
+    14         OA      1   POPS    O11      3       -0.7    15.9994   
+    15        CH2      1   POPS    C12      4        0.4     14.027   
+    16        CH1      1   POPS    C13      4        0.3     13.019   
+    17         OE      1   POPS    O14      4       -0.7    15.9994   
+    18        CH0      1   POPS    C15      4        0.7     12.011   
+    19          O      1   POPS    O16      4       -0.7    15.9994   
+    20        CH2      1   POPS    C17      5          0     14.027   
+    21        CH2      1   POPS    C18      5          0     14.027   
+    22        CH2      1   POPS    C19      6          0     14.027   
+    23        CH2      1   POPS    C20      6          0     14.027   
+    24        CH2      1   POPS    C21      7          0     14.027   
+    25        CH2      1   POPS    C22      7          0     14.027   
+    26        CH2      1   POPS    C23      8          0     14.027   
+    27        CR1      1   POPS    C24      8          0     13.019   
+    28        CR1      1   POPS    C25      9          0     13.019   
+    29        CH2      1   POPS    C26      9          0     14.027   
+    30        CH2      1   POPS    C27     10          0     14.027   
+    31        CH2      1   POPS    C28     10          0     14.027   
+    32        CH2      1   POPS    C29     11          0     14.027   
+    33        CH2      1   POPS    C30     11          0     14.027   
+    34        CH2      1   POPS    C31     12          0     14.027   
+    35        CH2      1   POPS    CA1     12          0     14.027   
+    36        CH3      1   POPS    CA2     13          0     15.035   
+    37        CH2      1   POPS    C32     14        0.5     14.027   
+    38         OE      1   POPS    O33     14       -0.7    15.9994   
+    39        CH0      1   POPS    C34     14        0.8     12.011   
+    40          O      1   POPS    O35     14       -0.6    15.9994   
+    41        CH2      1   POPS    C36     15          0     14.027   
+    42        CH2      1   POPS    C37     15          0     14.027   
+    43        CH2      1   POPS    C38     16          0     14.027   
+    44        CH2      1   POPS    C39     16          0     14.027   
+    45        CH2      1   POPS    C40     17          0     14.027   
+    46        CH2      1   POPS    C41     17          0     14.027   
+    47        CH2      1   POPS    C42     18          0     14.027   
+    48        CH2      1   POPS    C43     18          0     14.027   
+    49        CH2      1   POPS    C44     19          0     14.027   
+    50        CH2      1   POPS    C45     19          0     14.027   
+    51        CH2      1   POPS    C46     20          0     14.027   
+    52        CH2      1   POPS    C47     20          0     14.027   
+    53        CH2      1   POPS    C48     21          0     14.027   
+    54        CH2      1   POPS    C49     21          0     14.027   
+    55        CH3      1   POPS    C50     22          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     3     2    0.1250  1.3400e+07 
+    2     3     2    0.1250  1.3400e+07 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1470  8.7100e+06 
+    4     9     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.8700e+07 
+    5     7     2    0.1000  1.8700e+07 
+    5     8     2    0.1000  1.8700e+07 
+    9    10     2    0.1430  8.1800e+06 
+   10    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1480  8.6000e+06 
+   11    13     2    0.1480  8.6000e+06 
+   11    14     2    0.1610  4.8400e+06 
+   14    15     2    0.1430  8.1800e+06 
+   15    16     2    0.1530  7.1500e+06 
+   16    17     2    0.1430  8.1800e+06 
+   16    37     2    0.1530  7.1500e+06 
+   17    18     2    0.1330  1.1800e+07 
+   18    19     2    0.1230  1.6600e+07 
+   18    20     2    0.1480  7.6400e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1330  1.1800e+07 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   37    38     2    0.1430  8.1800e+06 
+   38    39     2    0.1330  1.1800e+07 
+   39    40     2    0.1230  1.6600e+07 
+   39    41     2    0.1480  7.6400e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1530  7.1500e+06 
+   54    55     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     5     1  
+    1     9     1  
+    2     5     1  
+    2     9     1  
+    3    10     1  
+    4    11     1  
+    5    10     1  
+    9    12     1  
+    9    13     1  
+    9    14     1  
+   10    15     1  
+   11    16     1  
+   12    15     1  
+   13    15     1  
+   14    17     1  
+   14    37     1  
+   15    18     1  
+   15    38     1  
+   16    19     1  
+   16    20     1  
+   16    39     1  
+   17    21     1  
+   17    38     1  
+   18    22     1  
+   18    37     1  
+   19    21     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   32    35     1  
+   33    36     1  
+   37    40     1  
+   37    41     1  
+   38    42     1  
+   39    43     1  
+   40    42     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+   51    54     1  
+   52    55     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     3     2     2    126.00      770.00 
+    1     3     4     2    117.00      635.00 
+    2     3     4     2    117.00      635.00 
+    3     4     5     2    109.50      520.00 
+    3     4     9     2    109.50      520.00 
+    5     4     9     2    109.50      520.00 
+    4     5     6     2    109.50      425.00 
+    4     5     7     2    109.50      425.00 
+    4     5     8     2    109.50      425.00 
+    6     5     7     2    109.50      380.00 
+    6     5     8     2    109.50      380.00 
+    7     5     8     2    109.50      380.00 
+    4     9    10     2    109.50      520.00 
+    9    10    11     2    120.00      530.00 
+   10    11    12     2    109.60      450.00 
+   10    11    13     2    109.60      450.00 
+   10    11    14     2    103.00      420.00 
+   12    11    13     2    120.00      780.00 
+   12    11    14     2    109.60      450.00 
+   13    11    14     2    109.60      450.00 
+   11    14    15     2    120.00      530.00 
+   14    15    16     2    111.00      530.00 
+   15    16    17     2    109.50      520.00 
+   15    16    37     2    109.50      520.00 
+   17    16    37     2    109.50      520.00 
+   16    17    18     2    117.00      635.00 
+   17    18    19     2    122.00      700.00 
+   17    18    20     2    113.00      545.00 
+   19    18    20     2    125.00      750.00 
+   18    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    120.00      560.00 
+   27    28    29     2    120.00      560.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   33    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   16    37    38     2    111.00      530.00 
+   37    38    39     2    117.00      635.00 
+   38    39    40     2    122.00      700.00 
+   38    39    41     2    113.00      545.00 
+   40    39    41     2    125.00      750.00 
+   39    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+   52    53    54     2    111.00      530.00 
+   53    54    55     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+2 3 4 5 1 0.000 1 6 
+3 4 5 6 1 0.000 3.77 3 
+5 4 9 10 1 0.000 5.92 3 
+4 9 10 11 1 0.000 3.77 3 
+9 10 11 14 1 0.000 5.09 2 
+9 10 11 14 1 0.000 3.19 3 
+10 11 14 15 1 0.000 5.09 2 
+10 11 14 15 1 0.000 3.19 3 
+11 14 15 16 1 0.000 3.77 3 
+14 15 16 37 1 0.000 5.92 3 
+15 16 17 18 1 0.000 3.77 3 
+15 16 37 38 1 0.000 5.92 3 
+16 17 18 20 1 180.000 24 2 
+17 18 20 21 1 0.000 1 6 
+18 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 1 6 
+27 28 29 30 1 0.000 1 6 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+32 33 34 35 1 0.000 5.92 3 
+33 34 35 36 1 0.000 5.92 3 
+16 37 38 39 1 0.000 3.77 3 
+37 38 39 41 1 180.000 24 2 
+38 39 41 42 1 0.000 1 6 
+39 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+51 52 53 54 1 0.000 5.92 3 
+52 53 54 55 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+1 2 4 3 2 0.0 167.42309 
+4 5 3 9 2 35.26439 334.84617 ; L
+15 37 17 16 2 35.26439 334.84617 
+18 17 20 19 2 0.0 167.42309 
+26 27 28 29 2 0.0 167.42309 
+39 38 41 40 2 0.0 167.42309 
+
+[ moleculetype ] 
+; Name            nrexcl
+POPA                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPA rtp POPA q  0.0
+     1         OM      1   POPA     O7      2       -1.001  15.9994   
+     2          P      1   POPA     P1      2        1.596  30.9738   
+     3         OM      1   POPA     O9      2       -1.001  15.9994   
+     4         OM      1   POPA    O10      2       -1.001  15.9994   
+     5         OA      1   POPA    O11      2       -0.823  15.9994   
+     6        CH2      1   POPA    C12      3        0.53     14.027   
+     7        CH1      1   POPA    C13      3        0.4     13.019   
+     8         OE      1   POPA    O14      3       -0.7    15.9994   
+     9        CH0      1   POPA    C15      3        0.7     12.011   
+    10          O      1   POPA    O16      3       -0.7    15.9994   
+    11        CH2      1   POPA    C17      4          0     14.027   
+    12        CH2      1   POPA    C18      4          0     14.027   
+    13        CH2      1   POPA    C19      5          0     14.027   
+    14        CH2      1   POPA    C20      5          0     14.027   
+    15        CH2      1   POPA    C21      6          0     14.027   
+    16        CH2      1   POPA    C22      6          0     14.027   
+    17        CH2      1   POPA    C23      7          0     14.027   
+    18        CR1      1   POPA    C24      7          0     13.019   
+    19        CR1      1   POPA    C25      8          0     13.019   
+    20        CH2      1   POPA    C26      8          0     14.027   
+    21        CH2      1   POPA    C27      9          0     14.027   
+    22        CH2      1   POPA    C28      9          0     14.027   
+    23        CH2      1   POPA    C29     10          0     14.027   
+    24        CH2      1   POPA    C30     10          0     14.027   
+    25        CH2      1   POPA    C31     11          0     14.027   
+    26        CH2      1   POPA    CA1     11          0     14.027   
+    27        CH3      1   POPA    CA2     12          0     15.035   
+    28        CH2      1   POPA    C32     13        0.5     14.027   
+    29         OE      1   POPA    O33     13       -0.7    15.9994   
+    30        CH0      1   POPA    C34     13        0.8     12.011   
+    31          O      1   POPA    O35     13       -0.6    15.9994   
+    32        CH2      1   POPA    C36     14          0     14.027   
+    33        CH2      1   POPA    C37     14          0     14.027   
+    34        CH2      1   POPA    C38     15          0     14.027   
+    35        CH2      1   POPA    C39     15          0     14.027   
+    36        CH2      1   POPA    C40     16          0     14.027   
+    37        CH2      1   POPA    C41     16          0     14.027   
+    38        CH2      1   POPA    C42     17          0     14.027   
+    39        CH2      1   POPA    C43     17          0     14.027   
+    40        CH2      1   POPA    C44     18          0     14.027   
+    41        CH2      1   POPA    C45     18          0     14.027   
+    42        CH2      1   POPA    C46     19          0     14.027   
+    43        CH2      1   POPA    C47     19          0     14.027   
+    44        CH2      1   POPA    C48     20          0     14.027   
+    45        CH2      1   POPA    C49     20          0     14.027   
+    46        CH3      1   POPA    C50     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1480  8.6000e+06 
+    2     3     2    0.1480  8.6000e+06 
+    2    4     2    0.1480  8.6000e+06 
+    2    5     2    0.1610  4.8400e+06 
+   5    6     2    0.1430  8.1800e+06 
+   6    7     2    0.1530  7.1500e+06 
+   7    8     2    0.1430  8.1800e+06 
+   7    28     2    0.1530  7.1500e+06 
+   8    9     2    0.1330  1.1800e+07 
+   9    10     2    0.1230  1.6600e+07 
+   9    11     2    0.1480  7.6400e+06 
+   11    12     2    0.1530  7.1500e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1530  7.1500e+06 
+   15    16     2    0.1530  7.1500e+06 
+   16    17     2    0.1530  7.1500e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1330  1.1800e+07	 ; double bond
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   28    29     2    0.1430  8.1800e+06 
+   29    30     2    0.1330  1.1800e+07 
+   30    31     2    0.1230  1.6600e+07 
+   30    32     2    0.1480  7.6400e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1    6     1  
+    2    7     1  
+    3    6     1  
+   4    6     1  
+   5    8     1  
+   5    28     1  
+   6    9     1  
+   6    29     1  
+   7    10     1  
+   7    11     1  
+   7    30     1  
+   8    12     1  
+   8    29     1  
+   9    13     1  
+   9    28     1  
+   10    12     1  
+   11    14     1  
+   12    15     1  
+   13    16     1  
+   14    17     1  
+   15    18     1  
+   16    19     1  
+;
+; No pair around double bond
+;
+;   17    20     1 
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   28    31     1  
+   28    32     1  
+   29    33     1  
+   30    34     1  
+   31    33     1  
+   32    35     1  
+   33    36     1  
+   34    37     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    120.00      1338.88 
+    1     2    4     2    120.00      1338.88 
+    1     2    5     2    109.60      932.53  
+    3     2    4     2    120.00      1338.88 
+    3     2    5     2    109.60      932.53  
+   4     2    5     2    109.60      932.53  
+    2    5    6     2    120.00      530.00 
+   5    6    7     2    111.00      530.00 
+   6    7    8     2    109.50      520.00 
+   6    7    28     2    109.50      520.00 
+   8    7    28     2    109.50      520.00 
+   7    8    9     2    117.00      635.00 
+   8    9    10     2    122.00      700.00 
+   8    9    11     2    113.00      545.00 
+   10    9    11     2    125.00      750.00 
+   9    11    12     2    111.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    16     2    111.00      530.00 
+   15    16    17     2    111.00      530.00 
+   16    17    18     2    111.00      530.00 
+   17    18    19     2    120.00      560.00	 ; double bond
+   18    19    20     2    120.00      560.00	 ; double bond
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   7    28    29     2    111.00      530.00 
+   28    29    30     2    117.00      635.00 
+   29    30    31     2    122.00      700.00 
+   29    30    32     2    113.00      545.00 
+   31    30    32     2    125.00      750.00 
+   30    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   33    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 5 6 1 0.000 1.05 3 
+2 5 6 7 1 0.000 3.77 3 
+5 6 7 28 1 0.000 5.92 3 
+6 7 8 9 1 0.000 3.77 3 
+6 7 28 29 1 0.000 5.92 3 
+7 8 9 11 1 180.000 24 2 
+8 9 11 12 1 0.000 1 6 
+9 11 12 13 1 0.000 5.92 3 
+11 12 13 14 1 0.000 5.92 3 
+12 13 14 15 1 0.000 5.92 3 
+13 14 15 16 1 0.000 5.92 3 
+14 15 16 17 1 0.000 5.92 3 
+15 16 17 18 1 0.000 5.92 3 
+16 17 18 19 1 0.000 1 6 
+18 19 20 21 1 0.000 1 6 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+7 28 29 30 1 0.000 3.77 3 
+28 29 30 32 1 180.000 24 2 
+29 30 32 33 1 0.000 1 6 
+30 32 33 34 1 0.000 5.92 3 
+32 33 34 35 1 0.000 5.92 3 
+33 34 35 36 1 0.000 5.92 3 
+34 35 36 37 1 0.000 5.92 3 
+35 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+6 28 8 7 2 35.26439 334.84617 
+9 8 11 10 2 0.0 167.42309 
+17 18 19 20 2 0.0 167.42309 ; double bond
+30 29 32 31 2 0.0 167.42309 
+
+[ moleculetype ] 
+; Name            nrexcl
+DAG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DAG rtp DAG q  0.0
+    1           H      1   DAG    H1A      1        0.4     1.000    
+    2          OA      1   DAG    O11      1       -0.63   15.9994   
+    3         CH2      1   DAG    C12      1        0.4     14.027   
+    4         CH1      1   DAG    C13      2        0.33     13.019   
+    5          OE      1   DAG    O14      2       -0.6    15.9994   
+    6         CH0      1   DAG    C15      2        0.7     12.011   
+    7           O      1   DAG    O16      2       -0.6    15.9994   
+    8         CH2      1   DAG    C17      4          0     14.027   
+    9         CH2      1   DAG    C18      4          0     14.027   
+    10        CH2      1   DAG    C19      5          0     14.027   
+    11        CH2      1   DAG    C20      5          0     14.027   
+    12        CH2      1   DAG    C21      6          0     14.027   
+    13        CH2      1   DAG    C22      6          0     14.027   
+    14        CH2      1   DAG    C23      7          0     14.027   
+    15        CR1      1   DAG    C24      7          0     13.019   
+    16        CR1      1   DAG    C25      8          0     13.019   
+    17        CH2      1   DAG    C26      8          0     14.027   
+    18        CH2      1   DAG    C27      9          0     14.027   
+    19        CH2      1   DAG    C28      9          0     14.027   
+    20        CH2      1   DAG    C29     10          0     14.027   
+    21        CH2      1   DAG    C30     10          0     14.027   
+    22        CH2      1   DAG    C31     11          0     14.027   
+    23        CH2      1   DAG    CA1     11          0     14.027   
+    24        CH3      1   DAG    CA2     12          0     15.035   
+    25        CH2      1   DAG    C32     13        0.5     14.027   
+    26         OE      1   DAG    O33     13       -0.7    15.9994   
+    27        CH0      1   DAG    C34     13        0.8     12.011   
+    28          O      1   DAG    O35     13       -0.6    15.9994   
+    29        CH2      1   DAG    C36     14          0     14.027   
+    30        CH2      1   DAG    C37     14          0     14.027   
+    31        CH2      1   DAG    C38     15          0     14.027   
+    32        CH2      1   DAG    C39     15          0     14.027   
+    33        CH2      1   DAG    C40     16          0     14.027   
+    34        CH2      1   DAG    C41     16          0     14.027   
+    35        CH2      1   DAG    C42     17          0     14.027   
+    36        CH2      1   DAG    C43     17          0     14.027   
+    37        CH2      1   DAG    C44     18          0     14.027   
+    38        CH2      1   DAG    C45     18          0     14.027   
+    39        CH2      1   DAG    C46     19          0     14.027   
+    40        CH2      1   DAG    C47     19          0     14.027   
+    41        CH2      1   DAG    C48     20          0     14.027   
+    42        CH2      1   DAG    C49     20          0     14.027   
+    43        CH3      1   DAG    C50     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     2     2    0.1000  1.5700e+07 
+   2     3     2    0.1430  8.1800e+06 
+   3     4     2    0.1530  7.1500e+06 
+   4     5     2    0.1430  8.1800e+06 
+   4    25     2    0.1530  7.1500e+06 
+   5     6     2    0.1330  1.1800e+07 
+   6     7     2    0.1230  1.6600e+07 
+   6     8     2    0.1480  7.6400e+06 
+   8     9     2    0.1530  7.1500e+06 
+   9    10     2    0.1530  7.1500e+06 
+   10   11     2    0.1530  7.1500e+06 
+   11   12     2    0.1530  7.1500e+06 
+   12   13     2    0.1530  7.1500e+06 
+   13   14     2    0.1530  7.1500e+06 
+   14   15     2    0.1530  7.1500e+06 
+   15   16     2    0.1330  1.1800e+07	 ; double bond
+   16   17     2    0.1530  7.1500e+06 
+   17   18     2    0.1530  7.1500e+06 
+   18   19     2    0.1530  7.1500e+06 
+   19   20     2    0.1530  7.1500e+06 
+   20   21     2    0.1530  7.1500e+06 
+   21   22     2    0.1530  7.1500e+06 
+   22   23     2    0.1530  7.1500e+06 
+   23   24     2    0.1530  7.1500e+06 
+   25   26     2    0.1430  8.1800e+06 
+   26   27     2    0.1330  1.1800e+07 
+   27   28     2    0.1230  1.6600e+07 
+   27   29     2    0.1480  7.6400e+06 
+   29   30     2    0.1530  7.1500e+06 
+   30   31     2    0.1530  7.1500e+06 
+   31   32     2    0.1530  7.1500e+06 
+   32   33     2    0.1530  7.1500e+06 
+   33   34     2    0.1530  7.1500e+06 
+   34   35     2    0.1530  7.1500e+06 
+   35   36     2    0.1530  7.1500e+06 
+   36   37     2    0.1530  7.1500e+06 
+   37   38     2    0.1530  7.1500e+06 
+   38   39     2    0.1530  7.1500e+06 
+   39   40     2    0.1530  7.1500e+06 
+   40   41     2    0.1530  7.1500e+06 
+   41   42     2    0.1530  7.1500e+06 
+   42   43     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     3     1  
+   2     5     1  
+   2    25     1  
+   3     6     1  
+   3    26     1  
+   4     7     1  
+   4     8     1  
+   4    27     1  
+   5     9     1  
+   5    26     1  
+   6    10     1  
+   6    25     1  
+   7     9     1  
+   8    11     1  
+   9    12     1  
+   10   13     1  
+   11   14     1  
+   12   15     1  
+   13   16     1  
+;
+; No pair around double bond
+;
+;   14    17     1 
+   15    18     1  
+   16    19     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   25    28     1  
+   25    29     1  
+   26    30     1  
+   27    31     1  
+   28    30     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   32    35     1  
+   33    36     1  
+   34    37     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    111.00      530.00 
+    3     4     5     2    109.50      520.00 
+    3     4    25     2    109.50      520.00 
+    5     4    25     2    109.50      520.00 
+    4     5     6     2    117.00      635.00 
+    5     6     7     2    122.00      700.00 
+    5     6     8     2    113.00      545.00 
+    7     6     8     2    125.00      750.00 
+    6     8     9     2    111.00      530.00 
+    8     9    10     2    111.00      530.00 
+    9    10    11     2    111.00      530.00 
+   10    11    12     2    111.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    16     2    120.00      560.00	 ; double bond
+   15    16    17     2    120.00      560.00	 ; double bond
+   16    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+    4    25    26     2    111.00      530.00 
+   25    26    27     2    117.00      635.00 
+   26    27    28     2    122.00      700.00 
+   26    27    29     2    113.00      545.00 
+   28    27    29     2    125.00      750.00 
+   27    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   33    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 25 1 0.000 5.92 3 
+3 4 5 6 1 0.000 3.77 3 
+3 4 25 26 1 0.000 5.92 3 
+4 5 6 8 1 180.000 24 2 
+5 6 8 9 1 0.000 1 6 
+6 8 9 10 1 0.000 5.92 3 
+8 9 10 11 1 0.000 5.92 3 
+9 10 11 12 1 0.000 5.92 3 
+10 11 12 13 1 0.000 5.92 3 
+11 12 13 14 1 0.000 5.92 3 
+12 13 14 15 1 0.000 5.92 3 
+13 14 15 16 1 0.000 1 6 
+15 16 17 18 1 0.000 1 6 
+16 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+4 25 26 27 1 0.000 3.77 3 
+25 26 27 29 1 180.000 24 2 
+26 27 29 30 1 0.000 1 6 
+27 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+32 33 34 35 1 0.000 5.92 3 
+33 34 35 36 1 0.000 5.92 3 
+34 35 36 37 1 0.000 5.92 3 
+35 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 25 5 4 2 35.26439 334.84617 
+6 5 8 7 2 0.0 167.42309 
+14 15 16 17 2 0.0 167.42309 ; double bond
+27 26 29 28 2 0.0 167.42309 
+
+;
+; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012
+;
+; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters:
+; 
+; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study
+; http://pubs.acs.org/doi/abs/10.1021/bi101743w
+;
+; and for the rest of the lipid parameters:
+;
+; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study
+; http://pubs.acs.org/doi/abs/10.1021/ct3003157
+;
+[ moleculetype ] 
+; Name            nrexcl
+PIP2                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PIP2 rtp PIP2 q -5.0
+1 CH1_ 1 PIP2 C1 1 0.164049 13.019 ; qtot 0.232
+2 OA_ 1 PIP2 OP11 1 -0.446891 15.9994 ; qtot -0.4
+3 P_ 1 PIP2 P1 1 1.20208 30.9738 ; qtot 1.3
+4 OM_ 1 PIP2 OP12 1 -0.565685 15.9994 ; qtot 0.5
+5 OM_ 1 PIP2 OP13 1 -0.565685 15.9994 ; qtot -0.3
+6 OA_ 1 PIP2 OP14 1 -0.494975 15.9994 ; qtot -1
+7 CH2_ 1 PIP2 C7 2 0.282843 14.027 ; qtot -0.6
+8 CH1_ 1 PIP2 C8 2 0.212132 13.019 ; qtot -0.3
+9 OE_ 1 PIP2 O9 2 -0.494975 15.9994 ; qtot -1
+10 CH0_ 1 PIP2 C10 2 0.494975 12.011 ; qtot -0.3
+11 O_ 1 PIP2 O11 2 -0.494975 15.9994 ; qtot -1
+12 CH2_ 1 PIP2 C12 3 0 14.027 ; qtot -1
+13 CH2_ 1 PIP2 C13 3 0 14.027 ; qtot -1
+14 CH2_ 1 PIP2 C14 4 0 14.027 ; qtot -1
+15 CH2_ 1 PIP2 C15 4 0 14.027 ; qtot -1
+16 CH2_ 1 PIP2 C16 5 0 14.027 ; qtot -1
+17 CH2_ 1 PIP2 C17 5 0 14.027 ; qtot -1
+18 CH2_ 1 PIP2 C18 6 0 14.027 ; qtot -1
+19 CH2_ 1 PIP2 C19 6 0 14.027 ; qtot -1
+20 CH2_ 1 PIP2 C20 7 0 14.027 ; qtot -1
+21 CH2_ 1 PIP2 C21 7 0 14.027 ; qtot -1
+22 CH2_ 1 PIP2 C22 8 0 14.027 ; qtot -1
+23 CH2_ 1 PIP2 C23 8 0 14.027 ; qtot -1
+24 CH2_ 1 PIP2 C24 9 0 14.027 ; qtot -1
+25 CH2_ 1 PIP2 C25 9 0 14.027 ; qtot -1
+26 CH2_ 1 PIP2 C26 10 0 14.027 ; qtot -1
+27 CH2_ 1 PIP2 CA1 10 0 14.027 ; qtot -1
+28 CH3_ 1 PIP2 CA2 11 0 15.035 ; qtot -1
+29 CH2_ 1 PIP2 C27 12 0.353553 14.027 ; qtot -0.5
+30 OE_ 1 PIP2 O28 12 -0.494975 15.9994 ; qtot -1.2
+31 CH0_ 1 PIP2 C29 12 0.565685 12.011 ; qtot -0.4
+32 O_ 1 PIP2 O30 12 -0.424264 15.9994 ; qtot -1
+33 CH2_ 1 PIP2 C31 13 0 14.027 ; qtot -1
+34 CH2_ 1 PIP2 C32 13 0 14.027 ; qtot -1
+35 CH2_ 1 PIP2 C33 14 0 14.027 ; qtot -1
+36 CH2_ 1 PIP2 C34 14 0 14.027 ; qtot -1
+37 CH2_ 1 PIP2 C35 15 0 14.027 ; qtot -1
+38 CH2_ 1 PIP2 C36 15 0 14.027 ; qtot -1
+39 CH2_ 1 PIP2 C37 16 0 14.027 ; qtot -1
+40 CH2_ 1 PIP2 C38 16 0 14.027 ; qtot -1
+41 CH2_ 1 PIP2 C39 17 0 14.027 ; qtot -1
+42 CH2_ 1 PIP2 C40 17 0 14.027 ; qtot -1
+43 CH2_ 1 PIP2 C41 18 0 14.027 ; qtot -1
+44 CH2_ 1 PIP2 C42 18 0 14.027 ; qtot -1
+45 CH2_ 1 PIP2 C43 19 0 14.027 ; qtot -1
+46 CH2_ 1 PIP2 C44 19 0 14.027 ; qtot -1
+47 CH3_ 1 PIP2 C45 20 0 15.035 ; qtot -1
+48 CH1_ 1 PIP2 C2 21 0.164049 13.019 ; qtot -0.768
+49 OA_ 1 PIP2 O2 21 -0.453963 15.9994 ; qtot -1.41
+50 H_ 1 PIP2 HO2 21 0.289914 1.008 ; qtot -1
+51 CH1_ 1 PIP2 C3 22 0.164049 13.019 ; qtot -0.768
+52 OA_ 1 PIP2 O3 22 -0.453963 15.9994 ; qtot -1.41
+53 H_ 1 PIP2 HO3 22 0.289914 1.008 ; qtot -1
+54 CH1_ 1 PIP2 C4 23 0.164049 13.019 ; qtot -0.768
+55 OA_ 1 PIP2 OP41 23 -0.583363 15.9994 ; qtot -1.593
+56 P_ 1 PIP2 P4 23 1.12854 30.9738 ; qtot 0.003
+57 OM_ 1 PIP2 OP42 23 -0.707814 15.9994 ; qtot -0.998
+58 OM_ 1 PIP2 OP43 23 -0.707814 15.9994 ; qtot -1.999
+59 OM_ 1 PIP2 OP44 23 -0.707814 15.9994 ; qtot -3
+60 CH1_ 1 PIP2 C5 24 0.164049 13.019 ; qtot -2.768
+61 OA_ 1 PIP2 OP51 24 -0.583363 15.9994 ; qtot -3.593
+62 P_ 1 PIP2 P5 24 1.12854 30.9738 ; qtot -1.997
+63 OM_ 1 PIP2 OP52 24 -0.707814 15.9994 ; qtot -2.998
+64 OM_ 1 PIP2 OP53 24 -0.707814 15.9994 ; qtot -3.999
+65 OM_ 1 PIP2 OP54 24 -0.707814 15.9994 ; qtot -5
+66 CH1_ 1 PIP2 C6 25 0.164049 13.019 ; qtot -4.768
+67 OA_ 1 PIP2 O6 25 -0.453963 15.9994 ; qtot -5.41
+68 H_ 1 PIP2 HO6 25 0.289914 1.008 ; qtot -5
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1430  8.1800e+06 
+    1    48     2    0.1520  5.4300e+06 
+    1    66     2    0.1520  5.4300e+06 
+    2     3     2    0.1610  4.8400e+06 
+    3     4     2    0.1480  8.6000e+06 
+    3     5     2    0.1480  8.6000e+06 
+    3     6     2    0.1610  4.8400e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1530  7.1500e+06 
+    8     9     2    0.1430  8.1800e+06 
+    8    29     2    0.1530  7.1500e+06 
+    9    10     2    0.1330  1.1800e+07 
+   10    11     2    0.1230  1.6600e+07 
+   10    12     2    0.1480  7.6400e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1530  7.1500e+06 
+   15    16     2    0.1530  7.1500e+06 
+   16    17     2    0.1530  7.1500e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   29    30     2    0.1430  8.1800e+06 
+   30    31     2    0.1330  1.1800e+07 
+   31    32     2    0.1230  1.6600e+07 
+   31    33     2    0.1480  7.6400e+06 
+   33    34     2    0.1530  7.1500e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   48    49     2    0.1435  6.1000e+06 
+   48    51     2    0.1520  5.4300e+06 
+   49    50     2    0.1000  1.5700e+07 
+   51    52     2    0.1435  6.1000e+06 
+   51    54     2    0.1520  5.4300e+06 
+   52    53     2    0.1000  1.5700e+07 
+   54    55     2    0.1430  8.1800e+06 
+   54    60     2    0.1520  5.4300e+06 
+   55    56     2    0.1610  4.8400e+06 
+   56    57     2    0.1480  8.6000e+06 
+   56    58     2    0.1480  8.6000e+06 
+   56    59     2    0.1480  8.6000e+06 
+   60    61     2    0.1430  8.1800e+06 
+   60    66     2    0.1520  5.4300e+06 
+   61    62     2    0.1610  4.8400e+06 
+   62    63     2    0.1480  8.6000e+06 
+   62    64     2    0.1480  8.6000e+06 
+   62    65     2    0.1480  8.6000e+06 
+   66    67     2    0.1435  6.1000e+06 
+   67    68     2    0.1000  1.5700e+07 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    1     5     1  
+    1     6     1  
+    1    50     1  
+    1    52     1  
+    1    54     1  
+    1    61     1  
+    1    68     1  
+    2     7     1  
+    2    49     1  
+    2    51     1  
+    2    60     1  
+    2    67     1  
+    3     8     1  
+    3    48     1  
+    3    66     1  
+    4     7     1  
+    5     7     1  
+    6     9     1  
+    6    29     1  
+    7    10     1  
+    7    30     1  
+    8    11     1  
+    8    12     1  
+    8    31     1  
+    9    13     1  
+    9    30     1  
+   10    14     1  
+   10    29     1  
+   11    13     1  
+   12    15     1  
+   13    16     1  
+   14    17     1  
+   15    18     1  
+   16    19     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   29    32     1  
+   29    33     1  
+   30    34     1  
+   31    35     1  
+   32    34     1  
+   33    36     1  
+   34    37     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   48    53     1  
+   48    55     1  
+   48    60     1  
+   48    67     1  
+   49    52     1  
+   49    54     1  
+   49    66     1  
+   50    51     1  
+   51    56     1  
+   51    61     1  
+   51    66     1  
+   52    55     1  
+   52    60     1  
+   53    54     1  
+   54    57     1  
+   54    58     1  
+   54    59     1  
+   54    62     1  
+   54    67     1  
+   55    61     1  
+   55    66     1  
+   56    60     1  
+   60    63     1  
+   60    64     1  
+   60    65     1  
+   60    68     1  
+   61    67     1  
+   62    66     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1    48     2    109.50      320.00 
+    2     1    66     2    109.50      320.00 
+   48     1    66     2    109.50      285.00 
+    1     2     3     2    120.00      530.00 
+    2     3     4     2    109.60      450.00 
+    2     3     5     2    109.60      450.00 
+    2     3     6     2    103.00      420.00 
+    4     3     5     2    120.00      780.00 
+    4     3     6     2    109.60      450.00 
+    5     3     6     2    109.60      450.00 
+    3     6     7     2    120.00      530.00 
+    6     7     8     2    111.00      530.00 
+    7     8     9     2    109.50      520.00 
+    7     8    29     2    109.50      520.00 
+    9     8    29     2    109.50      520.00 
+    8     9    10     2    117.00      635.00 
+    9    10    11     2    122.00      700.00 
+    9    10    12     2    113.00      545.00 
+   11    10    12     2    125.00      750.00 
+   10    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    16     2    111.00      530.00 
+   15    16    17     2    111.00      530.00 
+   16    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+    8    29    30     2    111.00      530.00 
+   29    30    31     2    117.00      635.00 
+   30    31    32     2    122.00      700.00 
+   30    31    33     2    113.00      545.00 
+   32    31    33     2    125.00      750.00 
+   31    33    34     2    111.00      530.00 
+   33    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+    1    48    49     2    109.50      320.00 
+    1    48    51     2    109.50      285.00 
+   49    48    51     2    109.50      320.00 
+   48    49    50     2    109.50      450.00 
+   48    51    52     2    109.50      320.00 
+   48    51    54     2    109.50      285.00 
+   52    51    54     2    109.50      320.00 
+   51    52    53     2    109.50      450.00 
+   51    54    55     2    109.50      320.00 
+   51    54    60     2    109.50      285.00 
+   55    54    60     2    109.50      320.00 
+   54    55    56     2    120.00      530.00 
+   55    56    57     2    109.60      932.53  
+   55    56    58     2    109.60      932.53  
+   55    56    59     2    109.60      932.53  
+   57    56    58     2    120.00      1338.88 
+   57    56    59     2    120.00      1338.88 
+   58    56    59     2    120.00      1338.88 
+   54    60    61     2    109.50      320.00 
+   54    60    66     2    109.50      285.00 
+   61    60    66     2    109.50      320.00 
+   60    61    62     2    120.00      530.00 
+   61    62    63     2    109.60      932.53  
+   61    62    64     2    109.60      932.53  
+   61    62    65     2    109.60      932.53  
+   63    62    64     2    120.00      1338.88 
+   63    62    65     2    120.00      1338.88 
+   64    62    65     2    120.00      1338.88 
+    1    66    60     2    109.50      285.00 
+    1    66    67     2    109.50      320.00 
+   60    66    67     2    109.50      320.00 
+   66    67    68     2    109.50      450.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+66 1 2 3 1 0.000 1.95 3 
+2 1 48 49 1 0.000 1.045 2 
+2 1 48 51 1 0.000 0.209 2 
+66 1 48 49 1 0.000 0.209 2 
+66 1 48 51 1 0.000 2.96 3 
+2 1 66 60 1 0.000 0.209 2 
+48 1 66 60 1 0.000 2.96 3 
+48 1 66 67 1 0.000 0.209 2 
+1 2 3 6 1 0.000 2.545 2 
+1 2 3 6 1 0.000 1.595 3 
+2 3 6 7 1 0.000 2.545 2 
+2 3 6 7 1 0.000 1.595 3 
+3 6 7 8 1 0.000 1.885 3 
+6 7 8 29 1 0.000 2.96 3 
+7 8 9 10 1 0.000 1.885 3 
+7 8 29 30 1 0.000 2.96 3 
+8 9 10 12 1 180.000 12 2 
+9 10 12 13 1 0.000 0.5 6 
+10 12 13 14 1 0.000 2.96 3 
+12 13 14 15 1 0.000 2.96 3 
+13 14 15 16 1 0.000 2.96 3 
+14 15 16 17 1 0.000 2.96 3 
+15 16 17 18 1 0.000 2.96 3 
+16 17 18 19 1 0.000 2.96 3 
+17 18 19 20 1 0.000 2.96 3 
+18 19 20 21 1 0.000 2.96 3 
+19 20 21 22 1 0.000 2.96 3 
+20 21 22 23 1 0.000 2.96 3 
+21 22 23 24 1 0.000 2.96 3 
+22 23 24 25 1 0.000 2.96 3 
+23 24 25 26 1 0.000 2.96 3 
+24 25 26 27 1 0.000 2.96 3 
+25 26 27 28 1 0.000 2.96 3 
+8 29 30 31 1 0.000 1.885 3 
+29 30 31 33 1 180.000 12 2 
+30 31 33 34 1 0.000 0.5 6 
+31 33 34 35 1 0.000 2.96 3 
+33 34 35 36 1 0.000 2.96 3 
+34 35 36 37 1 0.000 2.96 3 
+35 36 37 38 1 0.000 2.96 3 
+36 37 38 39 1 0.000 2.96 3 
+37 38 39 40 1 0.000 2.96 3 
+38 39 40 41 1 0.000 2.96 3 
+39 40 41 42 1 0.000 2.96 3 
+40 41 42 43 1 0.000 2.96 3 
+41 42 43 44 1 0.000 2.96 3 
+42 43 44 45 1 0.000 2.96 3 
+43 44 45 46 1 0.000 2.96 3 
+44 45 46 47 1 0.000 2.96 3 
+1 48 49 50 1 0.000 1.95 3 
+1 48 51 52 1 0.000 0.209 2 
+1 48 51 54 1 0.000 2.96 3 
+49 48 51 52 1 0.000 1.045 2 
+49 48 51 54 1 0.000 0.209 2 
+48 51 52 53 1 0.000 1.95 3 
+48 51 54 55 1 0.000 0.209 2 
+48 51 54 60 1 0.000 2.96 3 
+52 51 54 60 1 0.000 0.209 2 
+51 54 55 56 1 0.000 1.95 3 
+51 54 60 61 1 0.000 0.209 2 
+51 54 60 66 1 0.000 2.96 3 
+55 54 60 61 1 0.000 1.045 2 
+55 54 60 66 1 0.000 0.209 2 
+54 55 56 57 1 0.000 0.525 3 
+54 60 61 62 1 0.000 1.95 3 
+54 60 66 1 1 0.000 2.96 3 
+54 60 66 67 1 0.000 0.209 2 
+61 60 66 1 1 0.000 0.209 2 
+61 60 66 67 1 0.000 1.045 2 
+60 61 62 63 1 0.000 0.525 3 
+60 66 67 68 1 0.000 1.95 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+1 66 2 48 2 35.26439 167.423085 
+1 60 67 66 2 35.26439 167.423085 
+7 29 9 8 2 35.26439 167.423085 
+10 9 12 11 2 0.0 83.711545 
+31 30 33 32 2 0.0 83.711545 
+48 1 49 51 2 35.26439 167.423085 
+51 48 52 54 2 35.26439 167.423085 
+54 55 51 60 2 35.26439 167.423085 
+60 54 61 66 2 35.26439 167.423085 
+
+[ moleculetype ] 
+; Name   nrexcl
+SDS      3 
+[ atoms ] 
+;  nr  type  resnr  resid  atom  cgnr  charge    mass    total_charge
+    1   CH2    1     SDS    CAC    1    0.071  14.0270 
+    2   CH3    1     SDS    CAB    1   -0.071  15.0350      
+    3   CH2    1     SDS    CAD    2    0.000  14.0270      
+    4   CH2    1     SDS    CAE    3    0.000  14.0270      
+    5   CH2    1     SDS    CAF    4    0.000  14.0270      
+    6   CH2    1     SDS    CAG    5    0.000  14.0270      
+    7   CH2    1     SDS    CAH    6    0.000  14.0270      
+    8   CH2    1     SDS    CAI    7    0.000  14.0270      
+    9   CH2    1     SDS    CAJ    8    0.000  14.0270      
+   10   CH2    1     SDS    CAK    9    0.000  14.0270      
+   11   CH2    1     SDS    CAL   10    0.000  14.0270      
+   12   CH2    1     SDS    CAM   11    0.262  14.0270 
+   13    OA    1     SDS    OAN   11   -0.445  15.9994 
+   14 SDmso    1     SDS    SAO   11    0.950  32.0600 
+   15    OM    1     SDS    OAP   11   -0.589  15.9994 
+   16    OM    1     SDS    OAA   11   -0.589  15.9994 
+   17    OM    1     SDS    OAQ   11   -0.589  15.9994      
+; total charge of the molecule:  -1.000
+[ bonds ] 
+;  ai   aj  funct   c0         c1
+    1    2    2   0.1530   7.1500e+06 
+    1    3    2   0.1530   7.1500e+06 
+    3    4    2   0.1530   7.1500e+06 
+    4    5    2   0.1530   7.1500e+06 
+    5    6    2   0.1530   7.1500e+06 
+    6    7    2   0.1530   7.1500e+06 
+    7    8    2   0.1530   7.1500e+06 
+    8    9    2   0.1530   7.1500e+06 
+    9   10    2   0.1530   7.1500e+06 
+   10   11    2   0.1530   7.1500e+06 
+   11   12    2   0.1520   5.4300e+06 
+   12   13    2   0.1435   6.1000e+06 
+   13   14    2   0.1640   3.3800e+06 
+   14   15    2   0.1500   8.3700e+06 
+   14   16    2   0.1500   8.3700e+06 
+   14   17    2   0.1500   8.3700e+06 
+[ pairs ] 
+;  ai   aj  funct  ;  all 1-4 pairs but the ones excluded in GROMOS itp
+    1    5    1 
+    2    4    1 
+    3    6    1 
+    4    7    1 
+    5    8    1 
+    6    9    1 
+    7   10    1 
+    8   11    1 
+    9   12    1 
+   10   13    1 
+   11   14    1 
+   12   15    1 
+   12   16    1 
+   12   17    1 
+[ angles ] 
+;  ai   aj   ak  funct   angle     fc
+    2    1    3    2    111.00   530.00 
+    1    3    4    2    120.00   560.00 
+    3    4    5    2    120.00   560.00 
+    4    5    6    2    111.00   530.00 
+    5    6    7    2    111.00   530.00 
+    6    7    8    2    111.00   530.00 
+    7    8    9    2    111.00   530.00 
+    8    9   10    2    111.00   530.00 
+    9   10   11    2    111.00   530.00 
+   10   11   12    2    111.00   530.00 
+   11   12   13    2    109.50   320.00 
+   12   13   14    2    115.00    50.00 
+   13   14   15    2    105.00  1320.00 
+   13   14   16    2    105.00  1320.00 
+   13   14   17    2    105.00  1320.00 
+   15   14   16    2    113.00  2120.00 
+   15   14   17    2    113.00  2120.00 
+   16   14   17    2    113.00  2120.00 
+[ dihedrals ] 
+; GROMOS improper dihedrals
+;  ai   aj   ak   al  funct   angle     fc
+[ dihedrals ] 
+;  ai   aj   ak   al  funct    ph0      cp     mult
+2 1 3 4 1 0.00 3.77 3 
+1 3 4 5 1 0.00 3.77 3 
+3 4 5 6 1 0.00 3.77 3 
+4 5 6 7 1 0.00 3.77 3 
+5 6 7 8 1 0.00 3.77 3 
+6 7 8 9 1 0.00 3.77 3 
+7 8 9 10 1 0.00 3.77 3 
+8 9 10 11 1 0.00 3.77 3 
+9 10 11 12 1 0.00 3.77 3 
+10 11 12 13 1 0.00 3.77 3 
+11 12 13 14 1 0.00 1.26 3 
+12 13 14 15 1 0.00 1.05 3 
+
+;
+; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+DSPG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPG rtp DSPG q -1.0
+     1          H      1   DSPG     H0      1      0.417      1.008   
+     2         OA      1   DSPG     O1      1     -0.574    15.9994   
+     3        CH2      1   DSPG     C2      1      0.157     14.027   
+     4        CH1      1   DSPG     C3      2      0.157     13.019   
+     5         OA      1   DSPG     O4      2     -0.574    15.9994   
+     6          H      1   DSPG     H5      2      0.417      1.008   
+     7        CH2      1   DSPG     C6      3        0.4     14.027   
+     8         OA      1   DSPG     O7      3       -0.8    15.9994   
+     9          P      1   DSPG     P8      3        1.7    30.9738   
+    10         OM      1   DSPG     O9      3       -0.8    15.9994   
+    11         OM      1   DSPG    O10      3       -0.8    15.9994   
+    12         OA      1   DSPG    O11      3       -0.7    15.9994   
+    13        CH2      1   DSPG    C12      4        0.4     14.027   
+    14        CH1      1   DSPG    C13      4        0.3     13.019   
+    15         OE      1   DSPG    O14      4       -0.7    15.9994   
+    16        CH0      1   DSPG    C15      4        0.7     12.011   
+    17          O      1   DSPG    O16      4       -0.7    15.9994   
+    18        CH2      1   DSPG    C17      5          0     14.027   
+    19        CH2      1   DSPG    C18      5          0     14.027   
+    20        CH2      1   DSPG    C19      6          0     14.027   
+    21        CH2      1   DSPG    C20      6          0     14.027   
+    22        CH2      1   DSPG    C21      7          0     14.027   
+    23        CH2      1   DSPG    C22      7          0     14.027   
+    24        CH2      1   DSPG    C23      8          0     14.027   
+    25        CH2      1   DSPG    C24      8          0     14.027   
+    26        CH2      1   DSPG    C25      9          0     14.027   
+    27        CH2      1   DSPG    C26      9          0     14.027   
+    28        CH2      1   DSPG    C27     10          0     14.027   
+    29        CH2      1   DSPG    C28     10          0     14.027   
+    30        CH2      1   DSPG    C29     11          0     14.027   
+    31        CH2      1   DSPG    C30     11          0     14.027   
+    32        CH2      1   DSPG    C31     12          0     14.027   
+    33        CH2      1   DSPG    CA1     12          0     14.027   
+    34        CH3      1   DSPG    CA2     13          0     15.035   
+    35        CH2      1   DSPG    C32     14        0.5     14.027   
+    36         OE      1   DSPG    O33     14       -0.7    15.9994   
+    37        CH0      1   DSPG    C34     14        0.8     12.011   
+    38          O      1   DSPG    O35     14       -0.6    15.9994   
+    39        CH2      1   DSPG    C36     15          0     14.027   
+    40        CH2      1   DSPG    C37     15          0     14.027   
+    41        CH2      1   DSPG    C38     16          0     14.027   
+    42        CH2      1   DSPG    C39     16          0     14.027   
+    43        CH2      1   DSPG    C40     17          0     14.027   
+    44        CH2      1   DSPG    C41     17          0     14.027   
+    45        CH2      1   DSPG    C42     18          0     14.027   
+    46        CH2      1   DSPG    C43     18          0     14.027   
+    47        CH2      1   DSPG    C44     19          0     14.027   
+    48        CH2      1   DSPG    C45     19          0     14.027   
+    49        CH2      1   DSPG    C46     20          0     14.027   
+    50        CH2      1   DSPG    C47     20          0     14.027   
+    51        CH2      1   DSPG    C48     21          0     14.027   
+    52        CH2      1   DSPG    C49     21          0     14.027   
+    53        CH2      1   DSPG    C50     22          0     14.027   
+    54        CH2      1   DSPG    C51     22          0     14.027   
+    55        CH3      1   DSPG    C52     23          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07 
+    2     3     2    0.1430  8.1800e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1430  8.1800e+06 
+    4     7     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.5700e+07 
+    7     8     2    0.1430  8.1800e+06 
+    8     9     2    0.1610  4.8400e+06 
+    9    10     2    0.1480  8.6000e+06 
+    9    11     2    0.1480  8.6000e+06 
+    9    12     2    0.1610  4.8400e+06 
+   12    13     2    0.1430  8.1800e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1430  8.1800e+06 
+   14    35     2    0.1530  7.1500e+06 
+   15    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1230  1.6600e+07 
+   16    18     2    0.1480  7.6400e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   33    34     2    0.1530  7.1500e+06 
+   35    36     2    0.1430  8.1800e+06 
+   36    37     2    0.1330  1.1800e+07 
+   37    38     2    0.1230  1.6600e+07 
+   37    39     2    0.1480  7.6400e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1530  7.1500e+06 
+   54    55     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    36     1  
+   14    17     1  
+   14    18     1  
+   14    37     1  
+   15    19     1  
+   15    36     1  
+   16    20     1  
+   16    35     1  
+   17    19     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   31    34     1  
+   35    38     1  
+   35    39     1  
+   36    40     1  
+   37    41     1  
+   38    40     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+   51    54     1  
+   52    55     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    3     4     7     2    109.50      520.00 
+    5     4     7     2    109.50      520.00 
+    4     5     6     2    109.50      450.00 
+    4     7     8     2    109.50      520.00 
+    7     8     9     2    120.00      530.00 
+    8     9    10     2    109.60      450.00 
+    8     9    11     2    109.60      450.00 
+    8     9    12     2    103.00      420.00 
+   10     9    11     2    120.00      780.00 
+   10     9    12     2    109.60      450.00 
+   11     9    12     2    109.60      450.00 
+    9    12    13     2    120.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    109.50      520.00 
+   13    14    35     2    109.50      520.00 
+   15    14    35     2    109.50      520.00 
+   14    15    16     2    117.00      635.00 
+   15    16    17     2    122.00      700.00 
+   15    16    18     2    113.00      545.00 
+   17    16    18     2    125.00      750.00 
+   16    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   32    33    34     2    111.00      530.00 
+   14    35    36     2    111.00      530.00 
+   35    36    37     2    117.00      635.00 
+   36    37    38     2    122.00      700.00 
+   36    37    39     2    113.00      545.00 
+   38    37    39     2    125.00      750.00 
+   37    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+   52    53    54     2    111.00      530.00 
+   53    54    55     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 7 1 0.000 5.92 3 
+3 4 5 6 1 0.000 1.26 3 
+3 4 7 8 1 0.000 5.92 3 
+4 7 8 9 1 0.000 3.77 3 
+7 8 9 12 1 0.000 5.09 2 
+7 8 9 12 1 0.000 3.19 3 
+8 9 12 13 1 0.000 5.09 2 
+8 9 12 13 1 0.000 3.19 3 
+9 12 13 14 1 0.000 3.77 3 
+12 13 14 35 1 0.000 5.92 3 
+13 14 15 16 1 0.000 3.77 3 
+13 14 35 36 1 0.000 5.92 3 
+14 15 16 18 1 180.000 24 2 
+15 16 18 19 1 0.000 1 6 
+16 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+31 32 33 34 1 0.000 5.92 3 
+14 35 36 37 1 0.000 3.77 3 
+35 36 37 39 1 180.000 24 2 
+36 37 39 40 1 0.000 1 6 
+37 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+51 52 53 54 1 0.000 5.92 3 
+52 53 54 55 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DSPG
+13 35 15 14 2 35.26439 334.84617 
+16 15 18 17 2 0.0 167.42309 
+37 36 39 38 2 0.0 167.42309 
+
+;
+; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+DSPC                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPC rtp DSPC q  0.0
+     1        CH3      1   DSPC     C1      1        0.4     15.035   
+     2        CH3      1   DSPC     C2      1        0.4     15.035   
+     3        CH3      1   DSPC     C3      1        0.4     15.035   
+     4         NL      1   DSPC     N4      1       -0.5    14.0067   
+     5        CH2      1   DSPC     C5      1        0.3     14.027   
+     6        CH2      1   DSPC     C6      2        0.4     14.027   
+     7         OA      1   DSPC     O7      2       -0.8    15.9994   
+     8          P      1   DSPC     P8      2        1.7    30.9738   
+     9         OM      1   DSPC     O9      2       -0.8    15.9994   
+    10         OM      1   DSPC    O10      2       -0.8    15.9994   
+    11         OA      1   DSPC    O11      2       -0.7    15.9994   
+    12        CH2      1   DSPC    C12      3        0.4     14.027   
+    13        CH1      1   DSPC    C13      3        0.3     13.019   
+    14         OE      1   DSPC    O14      3       -0.7    15.9994   
+    15        CH0      1   DSPC    C15      3        0.7     12.011   
+    16          O      1   DSPC    O16      3       -0.7    15.9994   
+    17        CH2      1   DSPC    C17      4          0     14.027   
+    18        CH2      1   DSPC    C18      4          0     14.027   
+    19        CH2      1   DSPC    C19      5          0     14.027   
+    20        CH2      1   DSPC    C20      5          0     14.027   
+    21        CH2      1   DSPC    C21      6          0     14.027   
+    22        CH2      1   DSPC    C22      6          0     14.027   
+    23        CH2      1   DSPC    C23      7          0     14.027   
+    24        CH2      1   DSPC    C24      7          0     14.027   
+    25        CH2      1   DSPC    C25      8          0     14.027   
+    26        CH2      1   DSPC    C26      8          0     14.027   
+    27        CH2      1   DSPC    C27      9          0     14.027   
+    28        CH2      1   DSPC    C28      9          0     14.027   
+    29        CH2      1   DSPC    C29     10          0     14.027   
+    30        CH2      1   DSPC    C30     10          0     14.027   
+    31        CH2      1   DSPC    C31     11          0     14.027   
+    32        CH2      1   DSPC    CA1     11          0     14.027   
+    33        CH3      1   DSPC    CA2     12          0     15.035   
+    34        CH2      1   DSPC    C32     13        0.5     14.027   
+    35         OE      1   DSPC    O33     13       -0.7    15.9994   
+    36        CH0      1   DSPC    C34     13        0.8     12.011   
+    37          O      1   DSPC    O35     13       -0.6    15.9994   
+    38        CH2      1   DSPC    C36     14          0     14.027   
+    39        CH2      1   DSPC    C37     14          0     14.027   
+    40        CH2      1   DSPC    C38     15          0     14.027   
+    41        CH2      1   DSPC    C39     15          0     14.027   
+    42        CH2      1   DSPC    C40     16          0     14.027   
+    43        CH2      1   DSPC    C41     16          0     14.027   
+    44        CH2      1   DSPC    C42     17          0     14.027   
+    45        CH2      1   DSPC    C43     17          0     14.027   
+    46        CH2      1   DSPC    C44     18          0     14.027   
+    47        CH2      1   DSPC    C45     18          0     14.027   
+    48        CH2      1   DSPC    C46     19          0     14.027   
+    49        CH2      1   DSPC    C47     19          0     14.027   
+    50        CH2      1   DSPC    C48     20          0     14.027   
+    51        CH2      1   DSPC    C49     20          0     14.027   
+    52        CH2      1   DSPC    C50     21          0     14.027   
+    53        CH2      1   DSPC    C51     21          0     14.027   
+    54        CH3      1   DSPC    C52     22          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06 
+    2     4     2    0.1470  8.7100e+06 
+    3     4     2    0.1470  8.7100e+06 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    34     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   34    35     2    0.1430  8.1800e+06 
+   35    36     2    0.1330  1.1800e+07 
+   36    37     2    0.1230  1.6600e+07 
+   36    38     2    0.1480  7.6400e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1  
+    2     6     1  
+    3     6     1  
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    34     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    17     1  
+   13    36     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   34    37     1  
+   34    38     1  
+   35    39     1  
+   36    40     1  
+   37    39     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+   51    54     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00 
+    1     4     3     2    109.50      520.00 
+    1     4     5     2    109.50      520.00 
+    2     4     3     2    109.50      520.00 
+    2     4     5     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    34     2    109.50      520.00 
+   14    13    34     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   13    34    35     2    111.00      530.00 
+   34    35    36     2    117.00      635.00 
+   35    36    37     2    122.00      700.00 
+   35    36    38     2    113.00      545.00 
+   37    36    38     2    125.00      750.00 
+   36    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+   52    53    54     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 34 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 34 35 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+13 34 35 36 1 0.000 3.77 3 
+34 35 36 38 1 180.000 24 2 
+35 36 38 39 1 0.000 1 6 
+36 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+51 52 53 54 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+12 34 14 13 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+36 35 38 37 2 0.0 167.42309 
+
+;
+; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+DSPE                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPE rtp DSPE q  0.0
+     1          H      1   DSPE     H1      1        0.4      1.008   
+     2          H      1   DSPE     H2      1        0.4      1.008   
+     3          H      1   DSPE     H3      1        0.4      1.008   
+     4         NL      1   DSPE     N4      1       -0.5    14.0067   
+     5        CH2      1   DSPE     C5      1        0.3     14.027   
+     6        CH2      1   DSPE     C6      2        0.4     14.027   
+     7         OA      1   DSPE     O7      2       -0.8    15.9994   
+     8          P      1   DSPE     P8      2        1.7    30.9738   
+     9         OM      1   DSPE     O9      2       -0.8    15.9994   
+    10         OM      1   DSPE    O10      2       -0.8    15.9994   
+    11         OA      1   DSPE    O11      2       -0.7    15.9994   
+    12        CH2      1   DSPE    C12      3        0.4     14.027   
+    13        CH1      1   DSPE    C13      3        0.3     13.019   
+    14         OE      1   DSPE    O14      3       -0.7    15.9994   
+    15        CH0      1   DSPE    C15      3        0.7     12.011   
+    16          O      1   DSPE    O16      3       -0.7    15.9994   
+    17        CH2      1   DSPE    C17      4          0     14.027   
+    18        CH2      1   DSPE    C18      4          0     14.027   
+    19        CH2      1   DSPE    C19      5          0     14.027   
+    20        CH2      1   DSPE    C20      5          0     14.027   
+    21        CH2      1   DSPE    C21      6          0     14.027   
+    22        CH2      1   DSPE    C22      6          0     14.027   
+    23        CH2      1   DSPE    C23      7          0     14.027   
+    24        CH2      1   DSPE    C24      7          0     14.027   
+    25        CH2      1   DSPE    C25      8          0     14.027   
+    26        CH2      1   DSPE    C26      8          0     14.027   
+    27        CH2      1   DSPE    C27      9          0     14.027   
+    28        CH2      1   DSPE    C28      9          0     14.027   
+    29        CH2      1   DSPE    C29     10          0     14.027   
+    30        CH2      1   DSPE    C30     10          0     14.027   
+    31        CH2      1   DSPE    C31     11          0     14.027   
+    32        CH2      1   DSPE    CA1     11          0     14.027   
+    33        CH3      1   DSPE    CA2     12          0     15.035   
+    34        CH2      1   DSPE    C32     13        0.5     14.027   
+    35         OE      1   DSPE    O33     13       -0.7    15.9994   
+    36        CH0      1   DSPE    C34     13        0.8     12.011   
+    37          O      1   DSPE    O35     13       -0.6    15.9994   
+    38        CH2      1   DSPE    C36     14          0     14.027   
+    39        CH2      1   DSPE    C37     14          0     14.027   
+    40        CH2      1   DSPE    C38     15          0     14.027   
+    41        CH2      1   DSPE    C39     15          0     14.027   
+    42        CH2      1   DSPE    C40     16          0     14.027   
+    43        CH2      1   DSPE    C41     16          0     14.027   
+    44        CH2      1   DSPE    C42     17          0     14.027   
+    45        CH2      1   DSPE    C43     17          0     14.027   
+    46        CH2      1   DSPE    C44     18          0     14.027   
+    47        CH2      1   DSPE    C45     18          0     14.027   
+    48        CH2      1   DSPE    C46     19          0     14.027   
+    49        CH2      1   DSPE    C47     19          0     14.027   
+    50        CH2      1   DSPE    C48     20          0     14.027   
+    51        CH2      1   DSPE    C49     20          0     14.027   
+    52        CH2      1   DSPE    C50     21          0     14.027   
+    53        CH2      1   DSPE    C51     21          0     14.027   
+    54        CH3      1   DSPE    C52     22          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07 
+    2     4     2    0.1000  1.8700e+07 
+    3     4     2    0.1000  1.8700e+07 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    34     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   32    33     2    0.1530  7.1500e+06 
+   34    35     2    0.1430  8.1800e+06 
+   35    36     2    0.1330  1.1800e+07 
+   36    37     2    0.1230  1.6600e+07 
+   36    38     2    0.1480  7.6400e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+   51    52     2    0.1530  7.1500e+06 
+   52    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    34     1  
+   12    15     1  
+   12    35     1  
+   13    16     1  
+   13    17     1  
+   13    36     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   30    33     1  
+   34    37     1  
+   34    38     1  
+   35    39     1  
+   36    40     1  
+   37    39     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+   49    52     1  
+   50    53     1  
+   51    54     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00 
+    1     4     3     2    109.50      380.00 
+    1     4     5     2    109.50      425.00 
+    2     4     3     2    109.50      380.00 
+    2     4     5     2    109.50      425.00 
+    3     4     5     2    109.50      425.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    34     2    109.50      520.00 
+   14    13    34     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   31    32    33     2    111.00      530.00 
+   13    34    35     2    111.00      530.00 
+   34    35    36     2    117.00      635.00 
+   35    36    37     2    122.00      700.00 
+   35    36    38     2    113.00      545.00 
+   37    36    38     2    125.00      750.00 
+   36    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+   50    51    52     2    111.00      530.00 
+   51    52    53     2    111.00      530.00 
+   52    53    54     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 34 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 34 35 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+30 31 32 33 1 0.000 5.92 3 
+13 34 35 36 1 0.000 3.77 3 
+34 35 36 38 1 180.000 24 2 
+35 36 38 39 1 0.000 1 6 
+36 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+49 50 51 52 1 0.000 5.92 3 
+50 51 52 53 1 0.000 5.92 3 
+51 52 53 54 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+12 34 14 13 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+36 35 38 37 2 0.0 167.42309 
+
+;
+; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+DPPG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DPPG rtp DPPG q -1.0
+     1          H      1   DPPG     H0      1      0.417      1.008   
+     2         OA      1   DPPG     O1      1     -0.574    15.9994   
+     3        CH2      1   DPPG     C2      1      0.157     14.027   
+     4        CH1      1   DPPG     C3      2      0.157     13.019   
+     5         OA      1   DPPG     O4      2     -0.574    15.9994   
+     6          H      1   DPPG     H5      2      0.417      1.008   
+     7        CH2      1   DPPG     C6      3        0.4     14.027   
+     8         OA      1   DPPG     O7      3       -0.8    15.9994   
+     9          P      1   DPPG     P8      3        1.7    30.9738   
+    10         OM      1   DPPG     O9      3       -0.8    15.9994   
+    11         OM      1   DPPG    O10      3       -0.8    15.9994   
+    12         OA      1   DPPG    O11      3       -0.7    15.9994   
+    13        CH2      1   DPPG    C12      4        0.4     14.027   
+    14        CH1      1   DPPG    C13      4        0.3     13.019   
+    15         OE      1   DPPG    O14      4       -0.7    15.9994   
+    16        CH0      1   DPPG    C15      4        0.7     12.011   
+    17          O      1   DPPG    O16      4       -0.7    15.9994   
+    18        CH2      1   DPPG    C17      5          0     14.027   
+    19        CH2      1   DPPG    C18      5          0     14.027   
+    20        CH2      1   DPPG    C19      6          0     14.027   
+    21        CH2      1   DPPG    C20      6          0     14.027   
+    22        CH2      1   DPPG    C21      7          0     14.027   
+    23        CH2      1   DPPG    C22      7          0     14.027   
+    24        CH2      1   DPPG    C23      8          0     14.027   
+    25        CH2      1   DPPG    C24      8          0     14.027   
+    26        CH2      1   DPPG    C25      9          0     14.027   
+    27        CH2      1   DPPG    C26      9          0     14.027   
+    28        CH2      1   DPPG    C27     10          0     14.027   
+    29        CH2      1   DPPG    C28     10          0     14.027   
+    30        CH2      1   DPPG    C29     11          0     14.027   
+    31        CH2      1   DPPG    C30     11          0     14.027   
+    32        CH3      1   DPPG    C31     12          0     15.035   
+    33        CH2      1   DPPG    C32     13        0.5     14.027   
+    34         OE      1   DPPG    O33     13       -0.7    15.9994   
+    35        CH0      1   DPPG    C34     13        0.8     12.011   
+    36          O      1   DPPG    O35     13       -0.6    15.9994   
+    37        CH2      1   DPPG    C36     14          0     14.027   
+    38        CH2      1   DPPG    C37     14          0     14.027   
+    39        CH2      1   DPPG    C38     15          0     14.027   
+    40        CH2      1   DPPG    C39     15          0     14.027   
+    41        CH2      1   DPPG    C40     16          0     14.027   
+    42        CH2      1   DPPG    C41     16          0     14.027   
+    43        CH2      1   DPPG    C42     17          0     14.027   
+    44        CH2      1   DPPG    C43     17          0     14.027   
+    45        CH2      1   DPPG    C44     18          0     14.027   
+    46        CH2      1   DPPG    C45     18          0     14.027   
+    47        CH2      1   DPPG    C46     19          0     14.027   
+    48        CH2      1   DPPG    C47     19          0     14.027   
+    49        CH2      1   DPPG    C48     20          0     14.027   
+    50        CH2      1   DPPG    C49     20          0     14.027   
+    51        CH3      1   DPPG    C50     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07 
+    2     3     2    0.1430  8.1800e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1430  8.1800e+06 
+    4     7     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.5700e+07 
+    7     8     2    0.1430  8.1800e+06 
+    8     9     2    0.1610  4.8400e+06 
+    9    10     2    0.1480  8.6000e+06 
+    9    11     2    0.1480  8.6000e+06 
+    9    12     2    0.1610  4.8400e+06 
+   12    13     2    0.1430  8.1800e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1430  8.1800e+06 
+   14    33     2    0.1530  7.1500e+06 
+   15    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1230  1.6600e+07 
+   16    18     2    0.1480  7.6400e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   31    32     2    0.1530  7.1500e+06 
+   33    34     2    0.1430  8.1800e+06 
+   34    35     2    0.1330  1.1800e+07 
+   35    36     2    0.1230  1.6600e+07 
+   35    37     2    0.1480  7.6400e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+   50    51     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1  
+   12    33     1  
+   13    16     1  
+   13    34     1  
+   14    17     1  
+   14    18     1  
+   14    35     1  
+   15    19     1  
+   15    34     1  
+   16    20     1  
+   16    33     1  
+   17    19     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   29    32     1  
+   33    36     1  
+   33    37     1  
+   34    38     1  
+   35    39     1  
+   36    38     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+   48    51     1  
+
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    3     4     7     2    109.50      520.00 
+    5     4     7     2    109.50      520.00 
+    4     5     6     2    109.50      450.00 
+    4     7     8     2    109.50      520.00 
+    7     8     9     2    120.00      530.00 
+    8     9    10     2    109.60      450.00 
+    8     9    11     2    109.60      450.00 
+    8     9    12     2    103.00      420.00 
+   10     9    11     2    120.00      780.00 
+   10     9    12     2    109.60      450.00 
+   11     9    12     2    109.60      450.00 
+    9    12    13     2    120.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    109.50      520.00 
+   13    14    33     2    109.50      520.00 
+   15    14    33     2    109.50      520.00 
+   14    15    16     2    117.00      635.00 
+   15    16    17     2    122.00      700.00 
+   15    16    18     2    113.00      545.00 
+   17    16    18     2    125.00      750.00 
+   16    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   30    31    32     2    111.00      530.00 
+   14    33    34     2    111.00      530.00 
+   33    34    35     2    117.00      635.00 
+   34    35    36     2    122.00      700.00 
+   34    35    37     2    113.00      545.00 
+   36    35    37     2    125.00      750.00 
+   35    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+   49    50    51     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 7 1 0.000 5.92 3 
+3 4 5 6 1 0.000 1.26 3 
+3 4 7 8 1 0.000 5.92 3 
+4 7 8 9 1 0.000 3.77 3 
+7 8 9 12 1 0.000 5.09 2 
+7 8 9 12 1 0.000 3.19 3 
+8 9 12 13 1 0.000 5.09 2 
+8 9 12 13 1 0.000 3.19 3 
+9 12 13 14 1 0.000 3.77 3 
+12 13 14 35 1 0.000 5.92 3 
+13 14 15 16 1 0.000 3.77 3 
+13 14 35 36 1 0.000 5.92 3 
+14 15 16 18 1 180.000 24 2 
+15 16 18 19 1 0.000 1 6 
+16 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+29 30 31 32 1 0.000 5.92 3 
+14 33 34 35 1 0.000 3.77 3 
+33 34 35 37 1 180.000 24 2 
+34 35 37 38 1 0.000 1 6 
+35 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+48 49 50 51 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DPPG
+13 33 15 14 2 35.26439 334.84617 
+16 15 18 17 2 0.0 167.42309 
+35 34 37 36 2 0.0 167.42309 
+
+
+
+; Original DPPC toplogy from ffG53a6.rtp 
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+
+[ moleculetype ] 
+; Name            nrexcl
+DPPC             3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1        CH3      1   DPPC    C1       1        0.4     15.035   
+     2        CH3      1   DPPC    C2       1        0.4     15.035   
+     3        CH3      1   DPPC    C3       1        0.4     15.035   
+     4         NL      1   DPPC    N4       1       -0.5     14.0067  
+     5        CH2      1   DPPC    C5       1        0.3     14.027   
+     6        CH2      1   DPPC    C6       2        0.4     14.027   
+     7         OA      1   DPPC    O7       2       -0.8     15.9994  
+     8          P      1   DPPC    P8       2        1.7     30.9738  
+     9         OM      1   DPPC    O9       2       -0.8     15.9994  
+    10         OM      1   DPPC    O10      2       -0.8     15.9994  
+    11         OA      1   DPPC    O11      2       -0.7     15.9994  
+    12        CH2      1   DPPC    C12      3        0.4     14.027   
+    13        CH1      1   DPPC    C13      3        0.3     13.019   
+    14         OE      1   DPPC    O14      3       -0.7     15.9994  
+    15        CH0      1   DPPC    C15      3        0.7     12.011   
+    16          O      1   DPPC    O16      3       -0.7     15.9994  
+    17        CH2      1   DPPC    C17      4          0     14.027   
+    18        CH2      1   DPPC    C18      4          0     14.027   
+    19        CH2      1   DPPC    C19      5          0     14.027   
+    20        CH2      1   DPPC    C20      5          0     14.027   
+    21        CH2      1   DPPC    C21      6          0     14.027   
+    22        CH2      1   DPPC    C22      6          0     14.027   
+    23        CH2      1   DPPC    C23      7          0     14.027   
+    24        CH2      1   DPPC    C24      7          0     14.027   
+    25        CH2      1   DPPC    C25      8          0     14.027   
+    26        CH2      1   DPPC    C26      8          0     14.027   
+    27        CH2      1   DPPC    C27      9          0     14.027   
+    28        CH2      1   DPPC    C28      9          0     14.027   
+    29        CH2      1   DPPC    C29     10          0     14.027   
+    30        CH2      1   DPPC    C30     10          0     14.027   
+    31        CH3      1   DPPC    C31     11          0     15.035   
+    32        CH2      1   DPPC    C32     12        0.5     14.027   
+    33         OE      1   DPPC    O33     12       -0.7    15.9994   
+    34        CH0      1   DPPC    C34     12        0.8     12.011   
+    35          O      1   DPPC    O35     12       -0.6    15.9994   
+    36        CH2      1   DPPC    C36     13          0     14.027   
+    37        CH2      1   DPPC    C37     13          0     14.027   
+    38        CH2      1   DPPC    C38     14          0     14.027   
+    39        CH2      1   DPPC    C39     14          0     14.027   
+    40        CH2      1   DPPC    C40     15          0     14.027   
+    41        CH2      1   DPPC    C41     15          0     14.027   
+    42        CH2      1   DPPC    C42     16          0     14.027   
+    43        CH2      1   DPPC    C43     16          0     14.027   
+    44        CH2      1   DPPC    C44     17          0     14.027   
+    45        CH2      1   DPPC    C45     17          0     14.027   
+    46        CH2      1   DPPC    C46     18          0     14.027   
+    47        CH2      1   DPPC    C47     18          0     14.027   
+    48        CH2      1   DPPC    C48     19          0     14.027   
+    49        CH2      1   DPPC    C49     19          0     14.027   
+    50        CH3      1   DPPC    C50     20          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06 
+    2     4     2    0.1470  8.7100e+06 
+    3     4     2    0.1470  8.7100e+06 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    32     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   32    33     2    0.1430  8.1800e+06 
+   33    34     2    0.1330  1.1800e+07 
+   34    35     2    0.1230  1.6600e+07 
+   34    36     2    0.1480  7.6400e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1  
+    2     6     1  
+    3     6     1  
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    32     1  
+   12    15     1  
+   12    33     1  
+   13    16     1  
+   13    17     1  
+   13    34     1  
+   14    18     1  
+   14    33     1  
+   15    19     1  
+   15    32     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   32    35     1  
+   32    36     1  
+   33    37     1  
+   34    38     1  
+   35    37     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00 
+    1     4     3     2    109.50      520.00 
+    1     4     5     2    109.50      520.00 
+    2     4     3     2    109.50      520.00 
+    2     4     5     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    32     2    109.50      520.00 
+   14    13    32     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   13    32    33     2    111.00      530.00 
+   32    33    34     2    117.00      635.00 
+   33    34    35     2    122.00      700.00 
+   33    34    36     2    113.00      545.00 
+   35    34    36     2    125.00      750.00 
+   34    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 32 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 32 33 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+13 32 33 34 1 0.000 3.77 3 
+32 33 34 36 1 180.000 24 2 
+33 34 36 37 1 0.000 1 6 
+34 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+13 32 12 14 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+34 33 36 35 2 0.0 167.42309 
+
+
+; Original DPPE toplogy from ffG53a6.rtp 
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+
+[ moleculetype ] 
+; Name            nrexcl
+DPPE             3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   DPPE     H1      1        0.4      1.008   
+     2          H      1   DPPE     H2      1        0.4      1.008   
+     3          H      1   DPPE     H3      1        0.4      1.008   
+     4         NL      1   DPPE     N4      1       -0.5    14.0067   
+     5        CH2      1   DPPE     C5      1        0.3     14.027   
+     6        CH2      1   DPPE     C6      2        0.4     14.027   
+     7         OA      1   DPPE     O7      2       -0.8    15.9994   
+     8          P      1   DPPE     P8      2        1.7    30.9738   
+     9         OM      1   DPPE     O9      2       -0.8    15.9994   
+    10         OM      1   DPPE    O10      2       -0.8    15.9994   
+    11         OA      1   DPPE    O11      2       -0.7    15.9994   
+    12        CH2      1   DPPE    C12      3        0.4     14.027   
+    13        CH1      1   DPPE    C13      3        0.3     13.019   
+    14         OE      1   DPPE    O14      3       -0.7    15.9994   
+    15        CH0      1   DPPE    C15      3        0.7     12.011   
+    16          O      1   DPPE    O16      3       -0.7     15.9994  
+    17        CH2      1   DPPE    C17      4          0     14.027   
+    18        CH2      1   DPPE    C18      4          0     14.027   
+    19        CH2      1   DPPE    C19      5          0     14.027   
+    20        CH2      1   DPPE    C20      5          0     14.027   
+    21        CH2      1   DPPE    C21      6          0     14.027   
+    22        CH2      1   DPPE    C22      6          0     14.027   
+    23        CH2      1   DPPE    C23      7          0     14.027   
+    24        CH2      1   DPPE    C24      7          0     14.027   
+    25        CH2      1   DPPE    C25      8          0     14.027   
+    26        CH2      1   DPPE    C26      8          0     14.027   
+    27        CH2      1   DPPE    C27      9          0     14.027   
+    28        CH2      1   DPPE    C28      9          0     14.027   
+    29        CH2      1   DPPE    C29     10          0     14.027   
+    30        CH2      1   DPPE    C30     10          0     14.027   
+    31        CH3      1   DPPE    C31     11          0     15.035   
+    32        CH2      1   DPPE    C32     12        0.5     14.027   
+    33         OE      1   DPPE    O33     12       -0.7    15.9994   
+    34        CH0      1   DPPE    C34     12        0.8     12.011   
+    35          O      1   DPPE    O35     12       -0.6    15.9994   
+    36        CH2      1   DPPE    C36     13          0     14.027   
+    37        CH2      1   DPPE    C37     13          0     14.027   
+    38        CH2      1   DPPE    C38     14          0     14.027   
+    39        CH2      1   DPPE    C39     14          0     14.027   
+    40        CH2      1   DPPE    C40     15          0     14.027   
+    41        CH2      1   DPPE    C41     15          0     14.027   
+    42        CH2      1   DPPE    C42     16          0     14.027   
+    43        CH2      1   DPPE    C43     16          0     14.027   
+    44        CH2      1   DPPE    C44     17          0     14.027   
+    45        CH2      1   DPPE    C45     17          0     14.027   
+    46        CH2      1   DPPE    C46     18          0     14.027   
+    47        CH2      1   DPPE    C47     18          0     14.027   
+    48        CH2      1   DPPE    C48     19          0     14.027   
+    49        CH2      1   DPPE    C49     19          0     14.027   
+    50        CH3      1   DPPE    C50     20          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07 
+    2     4     2    0.1000  1.8700e+07 
+    3     4     2    0.1000  1.8700e+07 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    32     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   30    31     2    0.1530  7.1500e+06 
+   32    33     2    0.1430  8.1800e+06 
+   33    34     2    0.1330  1.1800e+07 
+   34    35     2    0.1230  1.6600e+07 
+   34    36     2    0.1480  7.6400e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+   47    48     2    0.1530  7.1500e+06 
+   48    49     2    0.1530  7.1500e+06 
+   49    50     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+;  1     6     1 
+;  2     6     1 
+;  3     6     1 
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    32     1  
+   12    15     1  
+   12    33     1  
+   13    16     1  
+   13    17     1  
+   13    34     1  
+   14    18     1  
+   14    33     1  
+   15    19     1  
+   15    32     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   28    31     1  
+   32    35     1  
+   32    36     1  
+   33    37     1  
+   34    38     1  
+   35    37     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+   45    48     1  
+   46    49     1  
+   47    50     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00 
+    1     4     3     2    109.50      380.00 
+    1     4     5     2    109.50      425.00 
+    2     4     3     2    109.50      380.00 
+    2     4     5     2    109.50      425.00 
+    3     4     5     2    109.50      425.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    32     2    109.50      520.00 
+   14    13    32     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   29    30    31     2    111.00      530.00 
+   13    32    33     2    111.00      530.00 
+   32    33    34     2    117.00      635.00 
+   33    34    35     2    122.00      700.00 
+   33    34    36     2    113.00      545.00 
+   35    34    36     2    125.00      750.00 
+   34    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+   46    47    48     2    111.00      530.00 
+   47    48    49     2    111.00      530.00 
+   48    49    50     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 32 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 32 33 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+28 29 30 31 1 0.000 5.92 3 
+13 32 33 34 1 0.000 3.77 3 
+32 33 34 36 1 180.000 24 2 
+33 34 36 37 1 0.000 1 6 
+34 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+45 46 47 48 1 0.000 5.92 3 
+46 47 48 49 1 0.000 5.92 3 
+47 48 49 50 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+13 32 12 14 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+34 33 36 35 2 0.0 167.42309 
+
+;
+; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ] 
+; Name            nrexcl
+DMPG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DMPG rtp DMPG q -1.0
+     1          H      1   DMPG     H0      1      0.417      1.008   
+     2         OA      1   DMPG     O1      1     -0.574    15.9994   
+     3        CH2      1   DMPG     C2      1      0.157     14.027   
+     4        CH1      1   DMPG     C3      2      0.157     13.019   
+     5         OA      1   DMPG     O4      2     -0.574    15.9994   
+     6          H      1   DMPG     H5      2      0.417      1.008   
+     7        CH2      1   DMPG     C6      3        0.4     14.027   
+     8         OA      1   DMPG     O7      3       -0.8    15.9994   
+     9          P      1   DMPG     P8      3        1.7    30.9738   
+    10         OM      1   DMPG     O9      3       -0.8    15.9994   
+    11         OM      1   DMPG    O10      3       -0.8    15.9994   
+    12         OA      1   DMPG    O11      3       -0.7    15.9994   
+    13        CH2      1   DMPG    C12      4        0.4     14.027   
+    14        CH1      1   DMPG    C13      4        0.3     13.019   
+    15         OE      1   DMPG    O14      4       -0.7    15.9994   
+    16        CH0      1   DMPG    C15      4        0.7     12.011   
+    17          O      1   DMPG    O16      4       -0.7    15.9994   
+    18        CH2      1   DMPG    C17      5          0     14.027   
+    19        CH2      1   DMPG    C18      5          0     14.027   
+    20        CH2      1   DMPG    C19      6          0     14.027   
+    21        CH2      1   DMPG    C20      6          0     14.027   
+    22        CH2      1   DMPG    C21      7          0     14.027   
+    23        CH2      1   DMPG    C22      7          0     14.027   
+    24        CH2      1   DMPG    C23      8          0     14.027   
+    25        CH2      1   DMPG    C24      8          0     14.027   
+    26        CH2      1   DMPG    C25      9          0     14.027   
+    27        CH2      1   DMPG    C26      9          0     14.027   
+    28        CH2      1   DMPG    C27     10          0     14.027   
+    29        CH2      1   DMPG    C28     10          0     14.027   
+    30        CH3      1   DMPG    C29     11          0     15.035   
+    31        CH2      1   DMPG    C30     12        0.5     14.027   
+    32         OE      1   DMPG    O31     12       -0.7    15.9994   
+    33        CH0      1   DMPG    C32     12        0.8     12.011   
+    34          O      1   DMPG    O33     12       -0.6    15.9994   
+    35        CH2      1   DMPG    C34     13          0     14.027   
+    36        CH2      1   DMPG    C35     13          0     14.027   
+    37        CH2      1   DMPG    C36     14          0     14.027   
+    38        CH2      1   DMPG    C37     14          0     14.027   
+    39        CH2      1   DMPG    C38     15          0     14.027   
+    40        CH2      1   DMPG    C39     15          0     14.027   
+    41        CH2      1   DMPG    C40     16          0     14.027   
+    42        CH2      1   DMPG    C41     16          0     14.027   
+    43        CH2      1   DMPG    C42     17          0     14.027   
+    44        CH2      1   DMPG    C43     17          0     14.027   
+    45        CH2      1   DMPG    C44     18          0     14.027   
+    46        CH2      1   DMPG    C45     18          0     14.027   
+    47        CH3      1   DMPG    C46     19          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07 
+    2     3     2    0.1430  8.1800e+06 
+    3     4     2    0.1530  7.1500e+06 
+    4     5     2    0.1430  8.1800e+06 
+    4     7     2    0.1530  7.1500e+06 
+    5     6     2    0.1000  1.5700e+07 
+    7     8     2    0.1430  8.1800e+06 
+    8     9     2    0.1610  4.8400e+06 
+    9    10     2    0.1480  8.6000e+06 
+    9    11     2    0.1480  8.6000e+06 
+    9    12     2    0.1610  4.8400e+06 
+   12    13     2    0.1430  8.1800e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1430  8.1800e+06 
+   14    31     2    0.1530  7.1500e+06 
+   15    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1230  1.6600e+07 
+   16    18     2    0.1480  7.6400e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   29    30     2    0.1530  7.1500e+06 
+   31    32     2    0.1430  8.1800e+06 
+   32    33     2    0.1330  1.1800e+07 
+   33    34     2    0.1230  1.6600e+07 
+   33    35     2    0.1480  7.6400e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+   46    47     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1  
+   12    31     1  
+   13    16     1  
+   13    32     1  
+   14    17     1  
+   14    18     1  
+   14    33     1  
+   15    19     1  
+   15    32     1  
+   16    20     1  
+   16    31     1  
+   17    19     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1  
+   31    34     1  
+   31    35     1  
+   32    36     1  
+   33    37     1  
+   34    36     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+   44    47     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    3     4     7     2    109.50      520.00 
+    5     4     7     2    109.50      520.00 
+    4     5     6     2    109.50      450.00 
+    4     7     8     2    109.50      520.00 
+    7     8     9     2    120.00      530.00 
+    8     9    10     2    109.60      450.00 
+    8     9    11     2    109.60      450.00 
+    8     9    12     2    103.00      420.00 
+   10     9    11     2    120.00      780.00 
+   10     9    12     2    109.60      450.00 
+   11     9    12     2    109.60      450.00 
+    9    12    13     2    120.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    109.50      520.00 
+   13    14    35     2    109.50      520.00 
+   15    14    35     2    109.50      520.00 
+   14    15    16     2    117.00      635.00 
+   15    16    17     2    122.00      700.00 
+   15    16    18     2    113.00      545.00 
+   17    16    18     2    125.00      750.00 
+   16    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   28    29    30     2    111.00      530.00 
+   14    31    32     2    111.00      530.00 
+   31    32    33     2    117.00      635.00 
+   32    33    34     2    122.00      700.00 
+   32    33    35     2    113.00      545.00 
+   34    33    35     2    125.00      750.00 
+   33    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+   45    46    47     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 7 1 0.000 5.92 3 
+3 4 5 6 1 0.000 1.26 3 
+3 4 7 8 1 0.000 5.92 3 
+4 7 8 9 1 0.000 3.77 3 
+7 8 9 12 1 0.000 5.09 2 
+7 8 9 12 1 0.000 3.19 3 
+8 9 12 13 1 0.000 5.09 2 
+8 9 12 13 1 0.000 3.19 3 
+9 12 13 14 1 0.000 3.77 3 
+12 13 14 35 1 0.000 5.92 3 
+13 14 15 16 1 0.000 3.77 3 
+13 14 35 36 1 0.000 5.92 3 
+14 15 16 18 1 180.000 24 2 
+15 16 18 19 1 0.000 1 6 
+16 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+27 28 29 30 1 0.000 5.92 3 
+14 31 32 33 1 0.000 3.77 3 
+31 32 33 35 1 180.000 24 2 
+32 33 35 36 1 0.000 1 6 
+33 35 36 37 1 0.000 5.92 3 
+35 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+44 45 46 47 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DMPG
+13 35 15 14 2 35.26439 334.84617 
+16 15 18 17 2 0.0 167.42309 
+33 32 35 34 2 0.0 167.42309 
+
+
+
+; DMPC
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+; changed pairs 11 32 to 11 30 (7/04/08)
+; changed atom types 15 and 32 to CH0 (6/6/08)
+
+[ moleculetype ] 
+; Name            nrexcl
+DMPC             3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1        CH3      1   DMPC     C1      1       0.4      15.035   
+     2        CH3      1   DMPC     C2      1       0.4      15.035   
+     3        CH3      1   DMPC     C3      1       0.4      15.035   
+     4         NL      1   DMPC     N4      1      -0.5     14.0067   
+     5        CH2      1   DMPC     C5      1       0.3      14.027   
+     6        CH2      1   DMPC     C6      2       0.4      14.027   
+     7         OA      1   DMPC     O7      2      -0.8     15.9994   
+     8          P      1   DMPC     P8      2       1.7     30.9738   
+     9         OM      1   DMPC     O9      2      -0.8     15.9994   
+    10         OM      1   DMPC    O10      2      -0.8     15.9994   
+    11         OA      1   DMPC    O11      2      -0.7     15.9994   
+    12        CH2      1   DMPC    C12      3       0.4      14.027   
+    13        CH1      1   DMPC    C13      3       0.3      13.019   
+    14         OE      1   DMPC    O14      3      -0.7     15.9994   
+    15        CH0      1   DMPC    C15      3       0.7      12.011   
+    16          O      1   DMPC    O16      3      -0.7     15.9994   
+    17        CH2      1   DMPC    C17      4          0     14.027   
+    18        CH2      1   DMPC    C18      4          0     14.027   
+    19        CH2      1   DMPC    C19      5          0     14.027   
+    20        CH2      1   DMPC    C20      5          0     14.027   
+    21        CH2      1   DMPC    C21      6          0     14.027   
+    22        CH2      1   DMPC    C22      6          0     14.027   
+    23        CH2      1   DMPC    C23      7          0     14.027   
+    24        CH2      1   DMPC    C24      7          0     14.027   
+    25        CH2      1   DMPC    C25      8          0     14.027   
+    26        CH2      1   DMPC    C26      8          0     14.027   
+    27        CH2      1   DMPC    C27      9          0     14.027   
+    28        CH2      1   DMPC    C28      9          0     14.027   
+    29        CH3      1   DMPC    C29     12          0     15.035   
+    30        CH2      1   DMPC    C30     13        0.5     14.027   
+    31         OE      1   DMPC    O31     13       -0.7    15.9994   
+    32        CH0      1   DMPC    C32     13        0.8     12.011   
+    33          O      1   DMPC    O33     13       -0.6    15.9994   
+    34        CH2      1   DMPC    C34     14          0     14.027   
+    35        CH2      1   DMPC    C35     14          0     14.027   
+    36        CH2      1   DMPC    C36     15          0     14.027   
+    37        CH2      1   DMPC    C37     15          0     14.027   
+    38        CH2      1   DMPC    C38     16          0     14.027   
+    39        CH2      1   DMPC    C39     16          0     14.027   
+    40        CH2      1   DMPC    C40     17          0     14.027   
+    41        CH2      1   DMPC    C41     17          0     14.027   
+    42        CH2      1   DMPC    C42     18          0     14.027   
+    43        CH2      1   DMPC    C43     18          0     14.027   
+    44        CH2      1   DMPC    C44     19          0     14.027   
+    45        CH2      1   DMPC    C45     19          0     14.027   
+    46        CH3      1   DMPC    C46     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06 
+    2     4     2    0.1470  8.7100e+06 
+    3     4     2    0.1470  8.7100e+06 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    30     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   30    31     2    0.1430  8.1800e+06 
+   31    32     2    0.1330  1.1800e+07 
+   32    33     2    0.1230  1.6600e+07 
+   32    34     2    0.1480  7.6400e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1  
+    2     6     1  
+    3     6     1  
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    30     1  
+   12    15     1  
+   12    31     1  
+   13    16     1  
+   13    17     1  
+   13    32     1  
+   14    18     1  
+   14    31     1  
+   15    19     1  
+   15    30     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   30    33     1  
+   30    34     1  
+   31    35     1  
+   32    36     1  
+   33    35     1  
+   34    37     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00 
+    1     4     3     2    109.50      520.00 
+    1     4     5     2    109.50      520.00 
+    2     4     3     2    109.50      520.00 
+    2     4     5     2    109.50      520.00 
+    3     4     5     2    109.50      520.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    30     2    109.50      520.00 
+   14    13    30     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   13    30    31     2    111.00      530.00 
+   30    31    32     2    117.00      635.00 
+   31    32    33     2    122.00      700.00 
+   31    32    34     2    113.00      545.00 
+   33    32    34     2    125.00      750.00 
+   32    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 30 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 30 31 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+13 30 31 32 1 0.000 3.77 3 
+30 31 32 34 1 180.000 24 2 
+31 32 34 35 1 0.000 1 6 
+32 34 35 36 1 0.000 5.92 3 
+34 35 36 37 1 0.000 5.92 3 
+35 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+13 14 30 12 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+32 31 34 33 2 0.0 167.42309 
+
+; DMPE
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+; changed pairs 11 32 to 11 30 (7/04/08)
+; changed atom types 15 and 32 to CH0 (6/6/08)
+
+[ moleculetype ] 
+; Name            nrexcl
+DMPE             3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   DMPE     H1      1        0.4      1.008   
+     2          H      1   DMPE     H2      1        0.4      1.008   
+     3          H      1   DMPE     H3      1        0.4      1.008   
+     4         NL      1   DMPE     N4      1       -0.5    14.0067   
+     5        CH2      1   DMPE     C5      1        0.3     14.027   
+     6        CH2      1   DMPE     C6      2        0.4     14.027   
+     7         OA      1   DMPE     O7      2       -0.8    15.9994   
+     8          P      1   DMPE     P8      2        1.7    30.9738   
+     9         OM      1   DMPE     O9      2       -0.8    15.9994   
+    10         OM      1   DMPE    O10      2       -0.8    15.9994   
+    11         OA      1   DMPE    O11      2       -0.7    15.9994   
+    12        CH2      1   DMPE    C12      3        0.4     14.027   
+    13        CH1      1   DMPE    C13      3        0.3     13.019   
+    14         OE      1   DMPE    O14      3       -0.7    15.9994   
+    15        CH0      1   DMPE    C15      3        0.7     12.011   
+    16          O      1   DMPE    O16      3      -0.7     15.9994   
+    17        CH2      1   DMPE    C17      4          0     14.027   
+    18        CH2      1   DMPE    C18      4          0     14.027   
+    19        CH2      1   DMPE    C19      5          0     14.027   
+    20        CH2      1   DMPE    C20      5          0     14.027   
+    21        CH2      1   DMPE    C21      6          0     14.027   
+    22        CH2      1   DMPE    C22      6          0     14.027   
+    23        CH2      1   DMPE    C23      7          0     14.027   
+    24        CH2      1   DMPE    C24      7          0     14.027   
+    25        CH2      1   DMPE    C25      8          0     14.027   
+    26        CH2      1   DMPE    C26      8          0     14.027   
+    27        CH2      1   DMPE    C27      9          0     14.027   
+    28        CH2      1   DMPE    C28      9          0     14.027   
+    29        CH3      1   DMPE    C29     12          0     15.035   
+    30        CH2      1   DMPE    C30     13        0.5     14.027   
+    31         OE      1   DMPE    O31     13       -0.7    15.9994   
+    32        CH0      1   DMPE    C32     13        0.8     12.011   
+    33          O      1   DMPE    O33     13       -0.6    15.9994   
+    34        CH2      1   DMPE    C34     14          0     14.027   
+    35        CH2      1   DMPE    C35     14          0     14.027   
+    36        CH2      1   DMPE    C36     15          0     14.027   
+    37        CH2      1   DMPE    C37     15          0     14.027   
+    38        CH2      1   DMPE    C38     16          0     14.027   
+    39        CH2      1   DMPE    C39     16          0     14.027   
+    40        CH2      1   DMPE    C40     17          0     14.027   
+    41        CH2      1   DMPE    C41     17          0     14.027   
+    42        CH2      1   DMPE    C42     18          0     14.027   
+    43        CH2      1   DMPE    C43     18          0     14.027   
+    44        CH2      1   DMPE    C44     19          0     14.027   
+    45        CH2      1   DMPE    C45     19          0     14.027   
+    46        CH3      1   DMPE    C46     21          0     15.035   
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07 
+    2     4     2    0.1000  1.8700e+07 
+    3     4     2    0.1000  1.8700e+07 
+    4     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    6     7     2    0.1430  8.1800e+06 
+    7     8     2    0.1610  4.8400e+06 
+    8     9     2    0.1480  8.6000e+06 
+    8    10     2    0.1480  8.6000e+06 
+    8    11     2    0.1610  4.8400e+06 
+   11    12     2    0.1430  8.1800e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1430  8.1800e+06 
+   13    30     2    0.1530  7.1500e+06 
+   14    15     2    0.1330  1.1800e+07 
+   15    16     2    0.1230  1.6600e+07 
+   15    17     2    0.1480  7.6400e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   30    31     2    0.1430  8.1800e+06 
+   31    32     2    0.1330  1.1800e+07 
+   32    33     2    0.1230  1.6600e+07 
+   32    34     2    0.1480  7.6400e+06 
+   34    35     2    0.1530  7.1500e+06 
+   35    36     2    0.1530  7.1500e+06 
+   36    37     2    0.1530  7.1500e+06 
+   37    38     2    0.1530  7.1500e+06 
+   38    39     2    0.1530  7.1500e+06 
+   39    40     2    0.1530  7.1500e+06 
+   40    41     2    0.1530  7.1500e+06 
+   41    42     2    0.1530  7.1500e+06 
+   42    43     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   44    45     2    0.1530  7.1500e+06 
+   45    46     2    0.1530  7.1500e+06 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    4     7     1  
+    5     8     1  
+    6     9     1  
+    6    10     1  
+    6    11     1  
+    7    12     1  
+    8    13     1  
+    9    12     1  
+   10    12     1  
+   11    14     1  
+   11    30     1  
+   12    15     1  
+   12    31     1  
+   13    16     1  
+   13    17     1  
+   13    32     1  
+   14    18     1  
+   14    31     1  
+   15    19     1  
+   15    30     1  
+   16    18     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   30    33     1  
+   30    34     1  
+   31    35     1  
+   32    36     1  
+   33    35     1  
+   34    37     1  
+   35    38     1  
+   36    39     1  
+   37    40     1  
+   38    41     1  
+   39    42     1  
+   40    43     1  
+   41    44     1  
+   42    45     1  
+   43    46     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00 
+    1     4     3     2    109.50      380.00 
+    1     4     5     2    109.50      425.00 
+    2     4     3     2    109.50      380.00 
+    2     4     5     2    109.50      425.00 
+    3     4     5     2    109.50      425.00 
+    4     5     6     2    111.00      530.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    120.00      530.00 
+    7     8     9     2    109.60      450.00 
+    7     8    10     2    109.60      450.00 
+    7     8    11     2    103.00      420.00 
+    9     8    10     2    120.00      780.00 
+    9     8    11     2    109.60      450.00 
+   10     8    11     2    109.60      450.00 
+    8    11    12     2    120.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    109.50      520.00 
+   12    13    30     2    109.50      520.00 
+   14    13    30     2    109.50      520.00 
+   13    14    15     2    117.00      635.00 
+   14    15    16     2    122.00      700.00 
+   14    15    17     2    113.00      545.00 
+   16    15    17     2    125.00      750.00 
+   15    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   26    27    28     2    111.00      530.00 
+   27    28    29     2    111.00      530.00 
+   13    30    31     2    111.00      530.00 
+   30    31    32     2    117.00      635.00 
+   31    32    33     2    122.00      700.00 
+   31    32    34     2    113.00      545.00 
+   33    32    34     2    125.00      750.00 
+   32    34    35     2    111.00      530.00 
+   34    35    36     2    111.00      530.00 
+   35    36    37     2    111.00      530.00 
+   36    37    38     2    111.00      530.00 
+   37    38    39     2    111.00      530.00 
+   38    39    40     2    111.00      530.00 
+   39    40    41     2    111.00      530.00 
+   40    41    42     2    111.00      530.00 
+   41    42    43     2    111.00      530.00 
+   42    43    44     2    111.00      530.00 
+   43    44    45     2    111.00      530.00 
+   44    45    46     2    111.00      530.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 4 5 6 1 0.000 3.77 3 
+4 5 6 7 1 180.000 5.86 1 
+4 5 6 7 1 0.000 8.62 3 
+5 6 7 8 1 0.000 3.77 3 
+6 7 8 11 1 0.000 5.09 2 
+6 7 8 11 1 0.000 3.19 3 
+7 8 11 12 1 0.000 5.09 2 
+7 8 11 12 1 0.000 3.19 3 
+8 11 12 13 1 0.000 3.77 3 
+11 12 13 30 1 0.000 5.92 3 
+12 13 14 15 1 0.000 3.77 3 
+12 13 30 31 1 0.000 5.92 3 
+13 14 15 17 1 180.000 24 2 
+14 15 17 18 1 0.000 1 6 
+15 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+25 26 27 28 1 0.000 5.92 3 
+26 27 28 29 1 0.000 5.92 3 
+13 30 31 32 1 0.000 3.77 3 
+30 31 32 34 1 180.000 24 2 
+31 32 34 35 1 0.000 1 6 
+32 34 35 36 1 0.000 5.92 3 
+34 35 36 37 1 0.000 5.92 3 
+35 36 37 38 1 0.000 5.92 3 
+36 37 38 39 1 0.000 5.92 3 
+37 38 39 40 1 0.000 5.92 3 
+38 39 40 41 1 0.000 5.92 3 
+39 40 41 42 1 0.000 5.92 3 
+40 41 42 43 1 0.000 5.92 3 
+41 42 43 44 1 0.000 5.92 3 
+42 43 44 45 1 0.000 5.92 3 
+43 44 45 46 1 0.000 5.92 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+13 14 30 12 2 35.26439 334.84617 
+15 14 17 16 2 0.0 167.42309 
+32 31 34 33 2 0.0 167.42309 
+
+[ moleculetype ] 
+; Name            nrexcl
+MAG                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 MAG rtp MAG q  0.0
+    1           H      1   MAG    H1A      1        0.4     1.000    
+    2          OA      1   MAG    O11      1       -0.7   15.9994   
+    3         CH2      1   MAG    C12      1        0.4     14.027   
+    4         CH1      1   MAG    C13      2        0.3     13.019   
+    5          OE      1   MAG    O14      2       -0.6    15.9994   
+    6         CH0      1   MAG    C15      2        0.7     12.011   
+    7           O      1   MAG    O16      2       -0.6    15.9994   
+    8         CH2      1   MAG    C17      4          0     14.027   
+    9         CH2      1   MAG    C18      4          0     14.027   
+    10        CH2      1   MAG    C19      5          0     14.027   
+    11        CH2      1   MAG    C20      5          0     14.027   
+    12        CH2      1   MAG    C21      6          0     14.027   
+    13        CH2      1   MAG    C22      6          0     14.027   
+    14        CH2      1   MAG    C23      7          0     14.027   
+    15        CR1      1   MAG    C24      7          0     13.019   
+    16        CR1      1   MAG    C25      8          0     13.019   
+    17        CH2      1   MAG    C26      8          0     14.027   
+    18        CH2      1   MAG    C27      9          0     14.027   
+    19        CH2      1   MAG    C28      9          0     14.027   
+    20        CH2      1   MAG    C29     10          0     14.027   
+    21        CH2      1   MAG    C30     10          0     14.027   
+    22        CH2      1   MAG    C31     11          0     14.027   
+    23        CH2      1   MAG    CA1     11          0     14.027   
+    24        CH3      1   MAG    CA2     12          0     15.035   
+    25        CH2      1   MAG    C32     13        0.4     14.027   
+    26         OA      1   MAG    O33     13       -0.7    15.9994   
+    27          H      1   MAG    H1B     13        0.4      1.000   
+
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     2     2    0.1000  1.5700e+07 
+   2     3     2    0.1430  8.1800e+06 
+   3     4     2    0.1530  7.1500e+06 
+   4    26     2    0.1430  8.1800e+06 
+   4    25     2    0.1530  7.1500e+06 
+   5     6     2    0.1330  1.1800e+07 
+   6     7     2    0.1230  1.6600e+07 
+   6     8     2    0.1480  7.6400e+06 
+   8     9     2    0.1530  7.1500e+06 
+   9    10     2    0.1530  7.1500e+06 
+   10   11     2    0.1530  7.1500e+06 
+   11   12     2    0.1530  7.1500e+06 
+   12   13     2    0.1530  7.1500e+06 
+   13   14     2    0.1530  7.1500e+06 
+   14   15     2    0.1530  7.1500e+06 
+   15   16     2    0.1330  1.1800e+07	 ; double bond
+   16   17     2    0.1530  7.1500e+06 
+   17   18     2    0.1530  7.1500e+06 
+   18   19     2    0.1530  7.1500e+06 
+   19   20     2    0.1530  7.1500e+06 
+   20   21     2    0.1530  7.1500e+06 
+   21   22     2    0.1530  7.1500e+06 
+   22   23     2    0.1530  7.1500e+06 
+   23   24     2    0.1530  7.1500e+06 
+   25    5     2    0.1430  8.1800e+06 
+   26   27     2    0.1000  1.5700e+07 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     3     1  
+   2     5     1  
+   2    25     1  
+   3     6     1  
+   3    26     1  
+   4     7     1  
+   4     8     1  
+   4    27     1  
+   5     9     1  
+   5    26     1  
+   6    10     1  
+   6    25     1  
+   7     9     1  
+   8    11     1  
+   9    12     1  
+   10   13     1  
+   11   14     1  
+   12   15     1  
+   13   16     1  
+;
+; No pair around double bond
+;
+;   14    17     1 
+   15    18     1  
+   16    19     1  
+   17    20     1  
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+
+    1     2     3     2    109.50      450.00 
+    2     3     4     2    111.00      530.00 
+    3     4     5     2    109.50      520.00 
+    3     4    25     2    109.50      520.00 
+   26     4    25     2    109.50      520.00 
+   25     5     6     2    117.00      635.00 
+    5     6     7     2    122.00      700.00 
+    5     6     8     2    113.00      545.00 
+    7     6     8     2    125.00      750.00 
+    6     8     9     2    111.00      530.00 
+    8     9    10     2    111.00      530.00 
+    9    10    11     2    111.00      530.00 
+   10    11    12     2    111.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    16     2    120.00      560.00	 ; double bond
+   15    16    17     2    120.00      560.00	 ; double bond
+   16    17    18     2    111.00      530.00 
+   17    18    19     2    111.00      530.00 
+   18    19    20     2    111.00      530.00 
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+    4    25     5     2    111.00      530.00 
+    4    26    27     2    109.50      450.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+
+1 2 3 4 1 0.000 1.26 3 
+2 3 4 25 1 0.000 5.92 3 
+3 4 26 27 1 0.000 1.26 3 
+3 4 25 5 1 0.000 5.92 3 
+25 5 6 8 1 180.000 24 2 
+5 6 8 9 1 0.000 1 6 
+6 8 9 10 1 0.000 5.92 3 
+8 9 10 11 1 0.000 5.92 3 
+9 10 11 12 1 0.000 5.92 3 
+10 11 12 13 1 0.000 5.92 3 
+11 12 13 14 1 0.000 5.92 3 
+12 13 14 15 1 0.000 5.92 3 
+13 14 15 16 1 0.000 1 6 
+15 16 17 18 1 0.000 1 6 
+16 17 18 19 1 0.000 5.92 3 
+17 18 19 20 1 0.000 5.92 3 
+18 19 20 21 1 0.000 5.92 3 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+4 25 5 6 1 0.000 3.77 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+3 26 25 4 2 35.26439 334.84617 
+6 5 8 7 2 0.0 167.42309 
+14 15 16 17 2 0.0 167.42309 ; double bond
+
+[ moleculetype ] 
+; Name            nrexcl
+LOPA                3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 LOPA rtp LOPA q  0.0
+     1         OM      1   LOPA     O7      2       -1.001  15.9994   
+     2          P      1   LOPA     P8      2        1.596  30.9738   
+     3         OM      1   LOPA     O9      2       -1.001  15.9994   
+     4         OM      1   LOPA    O10      2       -1.001  15.9994   
+     5         OA      1   LOPA    O11      2       -0.823  15.9994   
+     6        CH2      1   LOPA    C12      3        0.53     14.027   
+     7        CH1      1   LOPA    C13      3        0.3     13.019   
+     8         OE      1   LOPA    O14      3       -0.7    15.9994   
+     9        CH0      1   LOPA    C15      3        0.7     12.011   
+    10          O      1   LOPA    O16      3       -0.7    15.9994   
+    11        CH2      1   LOPA    C17      4          0     14.027   
+    12        CH2      1   LOPA    C18      4          0     14.027   
+    13        CH2      1   LOPA    C19      5          0     14.027   
+    14        CH2      1   LOPA    C20      5          0     14.027   
+    15        CH2      1   LOPA    C21      6          0     14.027   
+    16        CH2      1   LOPA    C22      6          0     14.027   
+    17        CH2      1   LOPA    C23      7          0     14.027   
+    18        CR1      1   LOPA    C24      7          0     13.019   
+    19        CR1      1   LOPA    C25      8          0     13.019   
+    20        CH2      1   LOPA    C26      8          0     14.027   
+    21        CH2      1   LOPA    C27      9          0     14.027   
+    22        CH2      1   LOPA    C28      9          0     14.027   
+    23        CH2      1   LOPA    C29     10          0     14.027   
+    24        CH2      1   LOPA    C30     10          0     14.027   
+    25        CH2      1   LOPA    C31     11          0     14.027   
+    26        CH2      1   LOPA    CA1     11          0     14.027   
+    27        CH3      1   LOPA    CA2     12          0     15.035   
+    28        CH2      1   LOPA    C32     13        0.4     14.027   
+    29         OA      1   LOPA    O33     13       -0.7    15.9994   
+    30          H      1   LOPA    H2B     13        0.4      1.000   
+
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1480  8.6000e+06 
+    2     3     2    0.1480  8.6000e+06 
+    2    4     2    0.1480  8.6000e+06 
+    2    5     2    0.1610  4.8400e+06 
+   5    6     2    0.1430  8.1800e+06 
+   6    7     2    0.1530  7.1500e+06 
+   7    8     2    0.1430  8.1800e+06 
+   7    28     2    0.1530  7.1500e+06 
+   8    9     2    0.1330  1.1800e+07 
+   9    10     2    0.1230  1.6600e+07 
+   9    11     2    0.1480  7.6400e+06 
+   11    12     2    0.1530  7.1500e+06 
+   12    13     2    0.1530  7.1500e+06 
+   13    14     2    0.1530  7.1500e+06 
+   14    15     2    0.1530  7.1500e+06 
+   15    16     2    0.1530  7.1500e+06 
+   16    17     2    0.1530  7.1500e+06 
+   17    18     2    0.1530  7.1500e+06 
+   18    19     2    0.1330  1.1800e+07	 ; double bond
+   19    20     2    0.1530  7.1500e+06 
+   20    21     2    0.1530  7.1500e+06 
+   21    22     2    0.1530  7.1500e+06 
+   22    23     2    0.1530  7.1500e+06 
+   23    24     2    0.1530  7.1500e+06 
+   24    25     2    0.1530  7.1500e+06 
+   25    26     2    0.1530  7.1500e+06 
+   26    27     2    0.1530  7.1500e+06 
+   28    29     2    0.1430  8.1800e+06 
+   29    30     2    0.1000  1.5700e+07 
+
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1    6     1  
+    2    7     1  
+    3    6     1  
+   4    6     1  
+   5    8     1  
+   5    28     1  
+   6    9     1  
+   6    29     1  
+   7    10     1  
+   7    11     1  
+   7    30     1  
+   8    12     1  
+   8    29     1  
+   9    13     1  
+   9    28     1  
+   10    12     1  
+   11    14     1  
+   12    15     1  
+   13    16     1  
+   14    17     1  
+   15    18     1  
+   16    19     1  
+;
+; No pair around double bond
+;
+;   17    20     1 
+   18    21     1  
+   19    22     1  
+   20    23     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    120.00      1338.88 
+    1     2    4     2    120.00      1338.88 
+    1     2    5     2    109.60      932.53  
+    3     2    4     2    120.00      1338.88 
+    3     2    5     2    109.60      932.53  
+   4     2    5     2    109.60      932.53  
+    2    5    6     2    120.00      530.00 
+   5    6    7     2    111.00      530.00 
+   6    7    8     2    109.50      520.00 
+   6    7    28     2    109.50      520.00 
+   8    7    28     2    109.50      520.00 
+   7    8    9     2    117.00      635.00 
+   8    9    10     2    122.00      700.00 
+   8    9    11     2    113.00      545.00 
+   10    9    11     2    125.00      750.00 
+   9    11    12     2    111.00      530.00 
+   11    12    13     2    111.00      530.00 
+   12    13    14     2    111.00      530.00 
+   13    14    15     2    111.00      530.00 
+   14    15    16     2    111.00      530.00 
+   15    16    17     2    111.00      530.00 
+   16    17    18     2    111.00      530.00 
+   17    18    19     2    120.00      560.00	 ; double bond
+   18    19    20     2    120.00      560.00	 ; double bond
+   19    20    21     2    111.00      530.00 
+   20    21    22     2    111.00      530.00 
+   21    22    23     2    111.00      530.00 
+   22    23    24     2    111.00      530.00 
+   23    24    25     2    111.00      530.00 
+   24    25    26     2    111.00      530.00 
+   25    26    27     2    111.00      530.00 
+   7    28    29     2    111.00      530.00 
+   28    29    30     2    109.50      450.00 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 5 6 1 0.000 1.05 3 
+2 5 6 7 1 0.000 3.77 3 
+5 6 7 28 1 0.000 5.92 3 
+6 7 8 9 1 0.000 3.77 3 
+6 7 28 29 1 0.000 5.92 3 
+7 8 9 11 1 180.000 24 2 
+8 9 11 12 1 0.000 1 6 
+9 11 12 13 1 0.000 5.92 3 
+11 12 13 14 1 0.000 5.92 3 
+12 13 14 15 1 0.000 5.92 3 
+13 14 15 16 1 0.000 5.92 3 
+14 15 16 17 1 0.000 5.92 3 
+15 16 17 18 1 0.000 5.92 3 
+16 17 18 19 1 0.000 1 6 
+18 19 20 21 1 0.000 1 6 
+19 20 21 22 1 0.000 5.92 3 
+20 21 22 23 1 0.000 5.92 3 
+21 22 23 24 1 0.000 5.92 3 
+22 23 24 25 1 0.000 5.92 3 
+23 24 25 26 1 0.000 5.92 3 
+24 25 26 27 1 0.000 5.92 3 
+7 28 29 30 1 0.000 1.26 3 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+6 28 8 7 2 35.26439 334.84617 
+9 8 11 10 2 0.0 167.42309 
+17 18 19 20 2 0.0 167.42309 ; double bond
+
+;taken from gromos53a6.ff
+
+[ moleculetype ] 
+; Name            nrexcl
+LMPG                3  ;standard
+
+[ atoms ]                                 ;what is this?
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   LMPG     H1      1      0.417      1.008   
+     2         OA      1   LMPG     O2      1     -0.574    15.9994   
+     3        CH2      1   LMPG     C3      1      0.157     14.027   
+     4        CH1      1   LMPG     C4      2      0.157     13.019   
+     5         OA      1   LMPG     O5      2     -0.574    15.9994   
+     6          H      1   LMPG     H6      2      0.417      1.008   
+     7        CH2      1   LMPG     C7      3        0.4     14.027   
+     8         OA      1   LMPG     O8      3       -0.8    15.9994   
+     9          P      1   LMPG     P9      3        1.7    30.9738   
+    10         OM      1   LMPG    O10      3       -0.8    15.9994   
+    11         OM      1   LMPG    O11      3       -0.8    15.9994   
+    12         OA      1   LMPG    O12      3       -0.7    15.9994   
+    13        CH2      1   LMPG    C13      4          0     14.027   
+    14        CH1      1   LMPG    C14      5       0.15     13.019   
+    15         OA      1   LMPG    O15      5     -0.548    15.9994   
+    16          H      1   LMPG    H16      5      0.398      1.008   
+    17        CH2      1   LMPG    C17      6        0.5    12.0107   
+    18         OA      1   LMPG    O18      6       -0.5    15.9994   
+    19          C      1   LMPG    C19      7        0.6     14.027   
+    20          O      1   LMPG    O20      7       -0.6    15.9994   
+    21        CH2      1   LMPG    C21      8          0     14.027   
+    22        CH2      1   LMPG    C22      8          0     14.027   
+    23        CH2      1   LMPG    C23      9          0     14.027   
+    24        CH2      1   LMPG    C24      9          0     14.027   
+    25        CH2      1   LMPG    C25     10          0     14.027   
+    26        CH2      1   LMPG    C26     10          0     14.027   
+    27        CH2      1   LMPG    C27     11          0     14.027   
+    28        CH2      1   LMPG    C28     11          0     14.027   
+    29        CH2      1   LMPG    C29     12          0     14.027   
+    30        CH2      1   LMPG    C30     12          0     14.027   
+    31        CH2      1   LMPG    C31     13          0     14.027   
+    32        CH2      1   LMPG    C32     13          0     14.027   
+    33        CH3      1   LMPG    C33     14          0     15.035   
+
+[ bonds ]            
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07   ;  
+    2     3     2    0.1430  8.1800e+06  ;
+    3     4     2    0.1530  7.1500e+06  ;
+    4     5     2    0.1430  8.1800e+06  ;
+    4     7     2    0.1530  7.1500e+06  ;
+    5     6     2    0.1000  1.5700e+07   ;
+    7     8     2    0.1430  8.1800e+06  ;
+    8     9     2    0.1610  4.8400e+06  ;
+    9    10     2    0.1480  8.6000e+06  ;
+    9    11     2    0.1480  8.6000e+06  ;
+    9    12     2    0.1610  4.8400e+06  ;
+   12    13     2    0.1430  8.1800e+06  ;
+   13    14     2    0.1530  7.1500e+06  ;
+   14    15     2    0.1430  8.1800e+06  ;
+   14    17     2    0.1530  7.1500e+06  ;
+   15    16     2    0.1000  1.5700e+07   ;
+   17    18     2    0.1430  8.1800e+06  ;
+   18    19     2    0.1360  1.0200e+07  ; 
+   19    20     2    0.1230  1.6600e+07   ;  
+   19    21     2    0.1390  1.0800e+07  ;  
+   21    22     2    0.1530  7.1500e+06  ;
+   22    23     2    0.1530  7.1500e+06  ;
+   23    24     2    0.1530  7.1500e+06  ;
+   24    25     2    0.1530  7.1500e+06  ;
+   25    26     2    0.1530  7.1500e+06  ;
+   26    27     2    0.1530  7.1500e+06  ;
+   27    28     2    0.1530  7.1500e+06  ;
+   28    29     2    0.1530  7.1500e+06  ;
+   29    30     2    0.1530  7.1500e+06  ;
+   30    31     2    0.1530  7.1500e+06  ;
+   31    32     2    0.1530  7.1500e+06  ;
+   32    33     2    0.1530  7.1500e+06  ;
+
+[ pairs ]  ;check what this is actually is...
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1  
+    2     5     1  
+    2     7     1  
+    3     6     1  
+    3     8     1  
+    4     9     1  
+    5     8     1  
+    6     7     1  
+    7    10     1  
+    7    11     1  
+    7    12     1  
+    8    13     1  
+    9    14     1  
+   10    13     1  
+   11    13     1  
+   12    15     1 
+   12    17     1  
+   13    16     1  
+   13    17     1  ;changed this 
+   14    19     1  
+   15    18     1 
+   16    17     1  ;changed this
+   17    20     1 
+   18    21     1  ;added this
+   19    22     1  
+   20    23     1 
+   20    21     1  
+   21    24     1  
+   22    25     1  
+   23    26     1  
+   24    27     1  
+   25    28     1  
+   26    29     1  
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1  
+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00  ;
+    2     3     4     2    109.50      520.00  ;
+    3     4     5     2    109.50      520.00  ;
+    3     4     7     2    109.50      520.00  ;
+    5     4     7     2    109.50      520.00  ;
+    4     5     6     2    109.50      450.00  ;
+    4     7     8     2    109.50      520.00  ; 
+    7     8     9     2    120.00      530.00  ;
+    8     9    10     2    109.60      450.00  ; 
+    8     9    11     2    109.60      450.00  ; 
+    8     9    12     2    103.00      420.00   ; 
+   10     9    11     2    120.00      780.00  ; 
+   10     9    12     2    109.60      450.00  ; 
+   11     9    12     2    109.60      450.00  ; 
+    9    12    13     2    120.00      530.00  ;
+   12    13    14     2    111.00      530.00  ;
+   13    14    15     2    109.50      520.00  ;
+   14    15    16     2    109.50      450.00  ;  
+   14    17    18     2    111.00      530.00  ;
+   17    18    19     2    109.50      450.00  ; 
+   18    19    20     2    124.00      730.00  ; 
+   18    19    21     2    115.00      610.00  ; added this
+   20    19    21     2    121.00      685.00  ; 
+   19    21    22     2    109.50      520.00  ;
+   21    22    23     2    111.00      530.00  ;
+   22    23    24     2    111.00      530.00  ;
+   23    24    25     2    111.00      530.00  ;
+   24    25    26     2    111.00      530.00  ;
+   25    26    27     2    111.00      530.00  ;
+   26    27    28     2    111.00      530.00  ;
+   27    28    29     2    111.00      530.00  ;
+   28    29    30     2    111.00      530.00  ;
+   30    31    32     2    111.00      530.00  ;
+   31    32    33     2    111.00      530.00  ;
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+1 2 3 4 1 0.000 1.26 3 ;
+2 3 4 7 1 0.000 5.92 3 ;
+3 4 5 6 1 0.000 1.26 3 ;
+3 4 7 8 1 0.000 5.92 3 ;
+4 7 8 9 1 0.000 3.77 3 ;
+7 8 9 12 1 0.000 5.09 2 ;
+7 8 9 12 1 0.000 3.19 3 ;
+8 9 12 13 1 0.000 5.09 2 ;
+8 9 12 13 1 0.000 3.19 3 ;
+9 12 13 14 1 0.000 3.77 3 ; 0.000       1.26          3?
+12 13 14 15 1 0.000 5.92 3 ;?
+13 14 15 16 1 0.000 1.26 3 ;?
+13 14 17 18 1 0.000 5.92 3 ;? **
+15 14 17 18 1 0.000 5.92 3 ;???
+14 17 18 19 1 0.000 1.26 3 ;
+17 18 19 20 1 0.000 1.26 3 ; 
+17 18 19 21 1 180.000 24 2 ;
+20 19 21 22 1 0.000 0.418 2 ;changed from 0.000       5.92          3
+19 21 22 23 1 0.000 5.92 3 ;
+21 22 23 24 1 0.000 5.92 3 ;
+22 23 24 25 1 0.000 5.92 3 ;
+23 24 25 26 1 0.000 5.92 3 ;
+24 25 26 27 1 0.000 5.92 3 ;
+25 26 27 28 1 0.000 5.92 3 ;
+26 27 28 29 1 0.000 5.92 3 ;
+27 28 29 30 1 0.000 5.92 3 ;
+30 31 32 33 1 0.000 5.92 3 ;
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2             c3
+3 5 7 4 2 35.26439 334.84617 ; L <== switched this...try this
+;   15    13    17    14     2    35.26439   334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time
+
+; [ old dihedrals ]
+;   12    13    14    17     1    0.000       5.92          3 ;?
+;   17    18    20    19     1    180.000       16.7          2 ;?? 
+;   18    20    21    22     1    0.000       3.77          3 ;
+;    2     3     4     5     1    0.000       5.92          3 ;?
+;    7     8     9    10     1    0.000       3.14          2 ; added
+;    7     8     9    10     1    0.000       1.05          3 ; added
+;    7     8     9    11     1    0.000       3.14          2 ; added
+;    7     8     9    11     1    0.000       1.05          3 ; added
+;   7     8     9    12     1    0.000       3.14          2 ; added
+;   7     8     9    12     1    0.000       1.05          3 ; added
+;    8     9    12    13     1    0.000       3.14          2 ; added
+;    8     9    12    13     1    0.000       1.05          3 ; added
+;    7     8     9    10     1    0.000       5.09          2 ;
+;    7     8     9    10     1    0.000       3.19          3 ;
+;    7     8     9    11     1    0.000       5.09          2 ;
+;    7     8     9    11     1    0.000       3.19          3 ;
+
+[ moleculetype ] 
+;name    nrexcl
+PPCS         3 
+
+[ atoms ] 
+;   nr    type   resnr  residu    atom    cgnr    charge   ; total charge
+     1     CH3       1     PPCS    C1       35    0.400   15.035
+     2     CH3       1     PPCS    C2       35    0.400   15.035 
+     3     CH3       1     PPCS    C3       35    0.400   15.035  
+     4      NL       1     PPCS    N4       35   -0.500   14.0067 
+     5     CH2       1     PPCS    C5       35    0.300   14.027 
+     6     CH2       1     PPCS    C6        0    0.400   14.027 
+     7      OA       1     PPCS    O7        0   -0.800   15.9994  
+     8       P       1     PPCS    P8        0    1.700   30.9738 
+     9      OM       1     PPCS    O9        0   -0.800   15.9994  
+    10      OM       1     PPCS    O10       0   -0.800   15.9994  
+    11      OA       1     PPCS    O11       0   -0.700   15.9994  
+    12     CH2       1     PPCS    C12       1    0.000   14.027
+    13     CH1       1     PPCS    C13       2    0.000   13.019 
+    14       N       1     PPCS    N14       3   -0.280   14.0067 
+    15       H       1     PPCS    H15       3    0.280    1.008 
+    16       C       1     PPCS    C16       3    0.380   12.011  
+    17       O       1     PPCS    O17       3   -0.380   15.9994  
+    18     CH2       1     PPCS    C18       4    0.000   14.027
+    19     CH2       1     PPCS    C19       5    0.000   14.027
+    20     CH2       1     PPCS    C20       6    0.000   14.027
+    21     CH2       1     PPCS    C21       7    0.000   14.027
+    22     CH2       1     PPCS    C22       8    0.000   14.027
+    23     CH2       1     PPCS    C23       9    0.000   14.027
+    24     CH2       1     PPCS    C24      10    0.000   14.027
+    25     CH2       1     PPCS    C25      11    0.000   14.027
+    26     CH2       1     PPCS    C26      12    0.000   14.027
+    27     CH2       1     PPCS    C27      13    0.000   14.027
+    28     CH2       1     PPCS    C28      14    0.000   14.027
+    29     CH2       1     PPCS    C29      15    0.000   14.027
+    30     CH2       1     PPCS    C30      16    0.000   14.027
+    31     CH2       1     PPCS    C31      17    0.000   14.027
+    32     CH3       1     PPCS    C32      18    0.000   15.035 
+    33     CH1       1     PPCS    C33      19    0.150   13.019 
+    34      OA       1     PPCS    O34      19   -0.548   15.9994  
+    35       H       1     PPCS    H35      19    0.398    1.008
+    36     CH1       1     PPCS    C36      20    0.000   13.019 
+    37     CH1       1     PPCS    C37      21    0.000   13.019 
+    38     CH2       1     PPCS    C38      22    0.000   14.027
+    39     CH2       1     PPCS    C39      23    0.000   14.027
+    40     CH2       1     PPCS    C40      24    0.000   14.027
+    41     CH2       1     PPCS    C41      25    0.000   14.027
+    42     CH2       1     PPCS    C42      26    0.000   14.027
+    43     CH2       1     PPCS    C43      27    0.000   14.027
+    44     CH2       1     PPCS    C44      28    0.000   14.027
+    45     CH2       1     PPCS    C45      29    0.000   14.027
+    46     CH2       1     PPCS    C46      30    0.000   14.027
+    47     CH2       1     PPCS    C47      31    0.000   14.027
+    48     CH2       1     PPCS    C48      32    0.000   14.027 
+    49     CH2       1     PPCS    C49      33    0.000   14.027 
+    50     CH3       1     PPCS    C50      34    0.000   15.035 
+
+[ bonds ] 
+;   ai    aj    funct            c0          c1    ; bond type (in ffgmxbon)
+    1     4     1           0.14700     376560.     ; NL-CH3   (used: NL-CH2)
+    2     4     1           0.14700     376560.     ; NL-CH3
+    3     4     1           0.14700     376560.     ; NL-CH3
+    4     5     1           0.14700     376560.     ; NL-CH2
+    5     6     1           0.15300     334720.     ; CH2-CH2
+    6     7     1           0.14300     251040.     ; CH2-OS          
+    7     8     1           0.16100     251040.     ; OS-P
+    8     9     1           0.14800     376560.     ; P-OM
+    8    10     1           0.14800     376560.     ; P-OM
+    8    11     1           0.16100     251040.     ; P-OS
+   11    12     1           0.14300     251040.     ; OS-CH2
+   12    13     1           0.15300     334720.     ; CH2-CH1
+   13    14     1           0.14700     376560.     ; CH1-N
+   14    15     1           0.10000     374468.     ; N-H
+   14    16     1           0.13300     418400.     ; N-C
+   16    17     1           0.12300     502080.     ; C=0
+   16    18     1           0.15300     334720.     ; C-CH2
+   18    19     1           0.15300     334720.     ; CH2-CH2
+   19    20     1           0.15300     334720.     ; CH2-CH2
+   20    21     1           0.15300     334720.     ; CH2-CH2
+   21    22     1           0.15300     334720.     ; CH2-CH2
+   22    23     1           0.15300     334720.     ; CH2-CH2
+   23    24     1           0.15300     334720.     ; CH2-CH2
+   24    25     1           0.15300     334720.     ; CH2-CH2
+   25    26     1           0.15300     334720.     ; CH2-CH2
+   26    27     1           0.15300     334720.     ; CH2-CH2
+   27    28     1           0.15300     334720.     ; CH2-CH2
+   28    29     1           0.15300     334720.     ; CH2-CH2
+   29    30     1           0.15300     334720.     ; CH2-CH2
+   30    31     1           0.15300     334720.     ; CH2-CH2
+   31    32     1           0.15300     334720.     ; CH2-CH3
+   13    33     1           0.15300     334720.     ; CH1-CH1
+   33    34     1           0.14300     334720.     ; CH1-OA 
+   34    35     1           0.10000     313800.     ; OA-HO
+   33    36     1           0.15300     334720.     ; CH1-CH1 
+   36    37     1           0.13900     418400.     ; CH1=CH1
+   37    38     1           0.15300     334720.     ; CH1-CH2
+   38    39     1           0.15300     334720.     ; CH2-CH2
+   39    40     1           0.15300     334720.     ; CH2-CH2
+   40    41     1           0.15300     334720.     ; CH2-CH2
+   41    42     1           0.15300     334720.     ; CH2-CH2
+   42    43     1           0.15300     334720.     ; CH2-CH2
+   43    44     1           0.15300     334720.     ; CH2-CH2
+   44    45     1           0.15300     334720.     ; CH2-CH2
+   45    46     1           0.15300     334720.     ; CH2-CH2
+   46    47     1           0.15300     334720.     ; CH2-CH2
+   47    48     1           0.15300     334720.     ; CH2-CH2
+   48    49     1           0.15300     334720.     ; CH2-CH2
+   49    50     1           0.15300     334720.     ; CH2-CH3
+
+
+[ pairs ] 
+;  ai    aj funct           c0           c1   ; pair type in ffgmxnb.itp
+   1     6     1 
+   2     6     1    
+   3     6     1    
+   4     7     1    
+   5     8     1    
+   6     9     1    
+   6    10     1    
+   6    11     1    
+   7    12     1    
+   8    13     1    
+   9    12     1    
+  10    12     1    
+  11    14     1   
+  11    33     1    
+  12    15     1    
+  12    16     1    
+  12    34     1    
+  12    36     1    
+  13    17     1    
+  13    18     1    
+  13    35     1  
+  13    37     1    
+  14    19     1   
+  14    34     1   
+  14    36     1   
+  15    17     1    
+  15    33     1    
+  15    18     1    
+  16    20     1 
+  16    33     1    
+  17    19     1    
+  33    38     1 
+  34    37     1   
+  35    36     1  
+  36    39     1 
+
+[ angles ] 
+;  ai    aj    ak funct            th0         cth  ; angletype (ffgmx)
+    1     4     2     1        109.500     334.720   ; used: H-NL-H
+    1     4     3     1        109.500     334.720   ; used: H-NL-H
+    1     4     5     1        109.500     376.560   ; used: H-NL-CH2
+    2     4     3     1        109.500     334.720   ; used: H-NL-H
+    2     4     5     1        109.500     376.560   ; used: H-NL-CH2
+    3     4     5     1        109.500     376.560   ; used: H-NL-CH2
+    4     5     6     1        109.500     460.240   ; NL-CH2-CH2
+    5     6     7     1        107.900     460.240   ; CH2-CH2-OS
+    6     7     8     1        120.000     397.480   ; CH2-OS-P
+    7     8     9     1        109.600     397.480   ; OS-P-OM
+    7     8    10     1        109.600     397.480   ; OS-P-OM
+    7     8    11     1        103.000     397.480   ; OS-P-OS
+    8    11    12     1        120.000     397.480   ; P-OS-CH2
+    9     8    10     1        120.000     585.760   ; OM-P-OM
+    9     8    11     1        109.600     397.480   ; OM-P-OS
+   10     8    11     1        109.600     397.480   ; OM-P-OS
+   11    12    13     1        111.000     460.240   ; OS-CH2-CH1
+   12    13    14     1        109.500     460.240   ; CH2-CH1-N
+   12    13    33     1        109.500     460.240   ; CH2-CH1-CH2 
+   13    14    15     1        115.000     376.560   ; CH1-N-H
+   13    14    16     1        122.000     502.080   ; CH1-N-C
+   13    33    34     1        109.500     460.240   ; CH1-CH1-OA
+   13    33    36     1        111.000     460.240   ; CH1-CH1-CH1
+   14    16    17     1        124.000     502.080   ; N-C=O
+   14    16    18     1        115.000     502.080   ; N-C-CH2
+   14    13    33     1        109.500     460.240   ; N-CH1-CH2
+   15    14    16     1        123.000     292.880   ; H-N-C
+   16    18    19     1        111.000     460.240   ; C-CH2-CH2
+   17    16    18     1        121.000     502.080   ; O=C-CH2
+   18    19    20     1        111.000     460.240   ; CH2-CH2-CH2
+   19    20    21     1        111.000     460.240   ; CH2-CH2-CH2
+   20    21    22     1        111.000     460.240   ; CH2-CH2-CH2
+   21    22    23     1        111.000     460.240   ; CH2-CH2-CH2
+   22    23    24     1        111.000     460.240   ; CH2-CH2-CH2
+   23    24    25     1        111.000     460.240   ; CH2-CH2-CH2
+   24    25    26     1        111.000     460.240   ; CH2-CH2-CH2
+   25    26    27     1        111.000     460.240   ; CH2-CH2-CH2
+   26    27    28     1        111.000     460.240   ; CH2-CH2-CH2
+   27    28    29     1        111.000     460.240   ; CH2-CH2-CH2
+   28    29    30     1        111.000     460.240   ; CH2-CH2-CH2
+   29    30    31     1        111.000     460.240   ; CH2-CH2-CH2
+   30    31    32     1        111.000     460.240   ; CH2-CH2-CH3
+   33    34    35     1        109.500     397.480   ; CH2-OA-HO
+   33    36    37     1        120.000     502.080   ; CH1-CH1=CH1 (popc.itp)
+   34    33    36     1        109.500     460.240   ; OA-CH2-CH1
+   36    37    38     1        120.000     502.080   ; CH1=CH1-CH2 (popc.itp)
+   37    38    39     1        111.000     460.240   ; CH1-CH2-CH2
+   38    39    40     1        111.000     460.240   ; CH2-CH2-CH2
+   39    40    41     1        111.000     460.240   ; CH2-CH2-CH2 
+   40    41    42     1        111.000     460.240   ; CH2-CH2-CH2
+   41    42    43     1        111.000     460.240   ; CH2-CH2-CH2
+   42    43    44     1        111.000     460.240   ; CH2-CH2-CH2 
+   43    44    45     1        111.000     460.240   ; CH2-CH2-CH2
+   44    45    46     1        111.000     460.240   ; CH2-CH2-CH2
+   45    46    47     1        111.000     460.240   ; CH2-CH2-CH2
+   46    47    48     1        111.000     460.240   ; CH2-CH2-CH2
+   47    48    49     1        111.000     460.240   ; CH2-CH2-CH2
+   48    49    50     1        111.000     460.240   ; CH2-CH2-CH2
+
+[ dihedrals ]  ; propers
+;  ai    aj    ak    al funct    phi0          cp   mult  ; type in ffgmx
+1 4 5 6 1 0.000 3.766 3 ; NL-CH2
+4 5 6 7 1 0.000 5.858 3 ; CH2-CH2
+5 6 7 8 1 0.000 3.766 3 ; CH2-OS
+6 7 8 9 1 0.000 1.046 3 ; OS-P
+6 7 8 9 1 0.000 3.138 2 ; OS-P
+7 8 11 12 1 0.000 1.046 3 ; P-OS
+7 8 11 12 1 0.000 3.138 2 ; P-OS
+8 11 12 13 1 0.000 3.766 3 ; OS-CH2
+11 12 13 14 1 0.000 5.858 3 ; CH2-CH1
+12 13 14 15 1 180.000 0.418 6 ; CH1-N
+13 14 16 18 1 180.000 33.472 2 ; N-C
+14 16 18 19 1 0.000 0.418 6 ; C-CH2
+16 18 19 20 1 0.000 5.92 3 ; CH2-CH2
+18 19 20 21 1 0.000 5.92 3 ; CH2-CH2
+19 20 21 22 1 0.000 5.92 3 ; CH2-CH2
+20 21 22 23 1 0.000 5.92 3 ; CH2-CH2
+21 22 23 24 1 0.000 5.92 3 ; CH2-CH2
+22 23 24 25 1 0.000 5.92 3 ; CH2-CH2
+23 24 25 26 1 0.000 5.92 3 ; CH2-CH2
+24 25 26 27 1 0.000 5.92 3 ; CH2-CH2
+25 26 27 28 1 0.000 5.92 3 ; CH2-CH2
+26 27 28 29 1 0.000 5.92 3 ; CH2-CH2
+27 28 29 30 1 0.000 5.92 3 ; CH2-CH2
+28 29 30 31 1 0.000 5.92 3 ; CH2-CH2
+29 30 31 32 1 0.000 5.92 3 ; CH2-CH2
+13 33 34 35 1 0.000 1.255 3 ; CH2-OA
+13 33 36 37 1 0.000 5.858 3 ; CH2-CH1
+36 37 38 39 1 0.000 5.858 3 ; CH1-CH2
+37 38 39 40 1 0.000 5.92 3 ; CH2-CH2
+38 39 40 41 1 0.000 5.92 3 ; CH2-CH2
+39 40 41 42 1 0.000 5.92 3 ; CH2-CH2
+40 41 42 43 1 0.000 5.92 3 ; CH2-CH2
+41 42 43 44 1 0.000 5.92 3 ; CH2-CH2
+42 43 44 45 1 0.000 5.92 3 ; CH2-CH2
+43 44 45 46 1 0.000 5.92 3 ; CH2-CH2
+44 45 46 47 1 0.000 5.92 3 ; CH2-CH2
+45 46 47 48 1 0.000 5.92 3 ; CH2-CH2
+46 47 48 49 1 0.000 5.92 3 ; CH2-CH2
+47 48 49 50 1 0.000 5.92 3 ; CH2-CH2
+
+[ dihedrals ]  ; impropers
+;  ai    aj    ak    al funct       q0       cq
+16 18 14 17 2 0.000 167.36 ; peptide bond
+14 16 13 15 2 0.000 167.36 ; peptide bond
+13 12 14 33 2 35.264 334.72 ; tetra-C (from ALA)
+33 13 34 36 2 35.264 334.72 ; tetra-C (from 1-lauroyl-glyc)
+14 13 34 33 2 0.000 167.36 ; D-erythro
+33 38 36 37 2 0.000 167.36 ; CH1=CH1 (trans)
+
+
+
+; Include chain topologies
+;
+;	File 'protein_Protein_chain_A.itp' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a include topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+[ moleculetype ] 
+; Name            nrexcl
+Protein_chain_A     3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 LYS rtp LYSH q +2.0
+1 NL_ 1 LYS N 1 0.0912168 14.0067 ; qtot 0.129
+2 H_ 1 LYS H1 1 0.175362 1.008 ; qtot 0.377
+3 H_ 1 LYS H2 1 0.175362 1.008 ; qtot 0.625
+4 H_ 1 LYS H3 1 0.175362 1.008 ; qtot 0.873
+5 CH1_ 1 LYS CA 2 0.0898026 13.019 ; qtot 1
+6 CH2_ 1 LYS CB 2 0 14.027 ; qtot 1
+7 CH2_ 1 LYS CG 3 0 14.027 ; qtot 1
+8 CH2_ 1 LYS CD 3 0 14.027 ; qtot 1
+9 CH2_ 1 LYS CE 4 0.0898026 14.027 ; qtot 1.127
+10 NL_ 1 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256
+11 H_ 1 LYS HZ1 4 0.175362 1.008 ; qtot 1.504
+12 H_ 1 LYS HZ2 4 0.175362 1.008 ; qtot 1.752
+13 H_ 1 LYS HZ3 4 0.175362 1.008 ; qtot 2
+14 C_ 1 LYS C 5 0.318198 12.011 ; qtot 2.45
+15 O_ 1 LYS O 5 -0.318198 15.9994 ; qtot 2
+; residue   2 ILE_ rtp ILE  q  0.0
+16 N_ 2 ILE N 6 -0.219203 14.0067 ; qtot 1.69
+17 H_ 2 ILE H 6 0.219203 1.008 ; qtot 2
+18 CH1_ 2 ILE CA 7 0 13.019 ; qtot 2
+19 CH1_ 2 ILE CB 8 0 13.019 ; qtot 2
+20 CH2_ 2 ILE CG1 8 0 14.027 ; qtot 2
+21 CH3_ 2 ILE CG2 8 0 15.035 ; qtot 2
+22 CH3_ 2 ILE CD 8 0 15.035 ; qtot 2
+23 C_ 2 ILE C 9 0.318198 12.011 ; qtot 2.45
+24 O_ 2 ILE O 9 -0.318198 15.9994 ; qtot 2
+; residue   3 PRO_ rtp PRO  q  0.0
+25 N_ 3 PRO N 10 0 14.0067 ; qtot 2
+26 CH1_ 3 PRO CA 11 0 13.019 ; qtot 2
+27 CH2r_ 3 PRO CB 11 0 14.027 ; qtot 2
+28 CH2r_ 3 PRO CG 12 0 14.027 ; qtot 2
+29 CH2r_ 3 PRO CD 12 0 14.027 ; qtot 2
+30 C_ 3 PRO C 13 0.318198 12.011 ; qtot 2.45
+31 O_ 3 PRO O 13 -0.318198 15.9994 ; qtot 2
+; residue   4 SER_ rtp SER  q  0.0
+32 N_ 4 SER N 14 -0.219203 14.0067 ; qtot 1.69
+33 H_ 4 SER H 14 0.219203 1.008 ; qtot 2
+34 CH1_ 4 SER CA 15 0 13.019 ; qtot 2
+35 CH2_ 4 SER CB 16 0.18809 14.027 ; qtot 2.266
+36 OA_ 4 SER OG 16 -0.47659 15.9994 ; qtot 1.592
+37 H_ 4 SER HG 16 0.2885 1.008 ; qtot 2
+38 C_ 4 SER C 17 0.318198 12.011 ; qtot 2.45
+39 O_ 4 SER O 17 -0.318198 15.9994 ; qtot 2
+; residue   5 ILE_ rtp ILE  q  0.0
+40 N_ 5 ILE N 18 -0.219203 14.0067 ; qtot 1.69
+41 H_ 5 ILE H 18 0.219203 1.008 ; qtot 2
+42 CH1_ 5 ILE CA 19 0 13.019 ; qtot 2
+43 CH1_ 5 ILE CB 20 0 13.019 ; qtot 2
+44 CH2_ 5 ILE CG1 20 0 14.027 ; qtot 2
+45 CH3_ 5 ILE CG2 20 0 15.035 ; qtot 2
+46 CH3_ 5 ILE CD 20 0 15.035 ; qtot 2
+47 C_ 5 ILE C 21 0.318198 12.011 ; qtot 2.45
+48 O_ 5 ILE O 21 -0.318198 15.9994 ; qtot 2
+; residue   6 ALA_ rtp ALA  q  0.0
+49 N_ 6 ALA N 22 -0.219203 14.0067 ; qtot 1.69
+50 H_ 6 ALA H 22 0.219203 1.008 ; qtot 2
+51 CH1_ 6 ALA CA 23 0 13.019 ; qtot 2
+52 CH3_ 6 ALA CB 23 0 15.035 ; qtot 2
+53 C_ 6 ALA C 24 0.318198 12.011 ; qtot 2.45
+54 O_ 6 ALA O 24 -0.318198 15.9994 ; qtot 2
+; residue   7 THR_ rtp THR  q  0.0
+55 N_ 7 THR N 25 -0.219203 14.0067 ; qtot 1.69
+56 H_ 7 THR H 25 0.219203 1.008 ; qtot 2
+57 CH1_ 7 THR CA 26 0 13.019 ; qtot 2
+58 CH1_ 7 THR CB 27 0.18809 13.019 ; qtot 2.266
+59 OA_ 7 THR OG1 27 -0.47659 15.9994 ; qtot 1.592
+60 H_ 7 THR HG1 27 0.2885 1.008 ; qtot 2
+61 CH3_ 7 THR CG2 28 0 15.035 ; qtot 2
+62 C_ 7 THR C 29 0.318198 12.011 ; qtot 2.45
+63 O_ 7 THR O 29 -0.318198 15.9994 ; qtot 2
+; residue   8 GLY_ rtp GLY  q  0.0
+64 N_ 8 GLY N 30 -0.219203 14.0067 ; qtot 1.69
+65 H_ 8 GLY H 30 0.219203 1.008 ; qtot 2
+66 CH2_ 8 GLY CA 31 0 14.027 ; qtot 2
+67 C_ 8 GLY C 32 0.318198 12.011 ; qtot 2.45
+68 O_ 8 GLY O 32 -0.318198 15.9994 ; qtot 2
+; residue   9 MET_ rtp MET  q  0.0
+69 N_ 9 MET N 33 -0.219203 14.0067 ; qtot 1.69
+70 H_ 9 MET H 33 0.219203 1.008 ; qtot 2
+71 CH1_ 9 MET CA 34 0 13.019 ; qtot 2
+72 CH2_ 9 MET CB 34 0 14.027 ; qtot 2
+73 CH2_ 9 MET CG 35 0.170413 14.027 ; qtot 2.241
+74 S_ 9 MET SD 35 -0.340825 32.06 ; qtot 1.759
+75 CH3_ 9 MET CE 35 0.170413 15.035 ; qtot 2
+76 C_ 9 MET C 36 0.318198 12.011 ; qtot 2.45
+77 O_ 9 MET O 36 -0.318198 15.9994 ; qtot 2
+; residue  10 VAL_ rtp VAL  q  0.0
+78 N_ 10 VAL N 37 -0.219203 14.0067 ; qtot 1.69
+79 H_ 10 VAL H 37 0.219203 1.008 ; qtot 2
+80 CH1_ 10 VAL CA 38 0 13.019 ; qtot 2
+81 CH1_ 10 VAL CB 38 0 13.019 ; qtot 2
+82 CH3_ 10 VAL CG1 38 0 15.035 ; qtot 2
+83 CH3_ 10 VAL CG2 38 0 15.035 ; qtot 2
+84 C_ 10 VAL C 39 0.318198 12.011 ; qtot 2.45
+85 O_ 10 VAL O 39 -0.318198 15.9994 ; qtot 2
+; residue  11 GLY_ rtp GLY  q  0.0
+86 N_ 11 GLY N 40 -0.219203 14.0067 ; qtot 1.69
+87 H_ 11 GLY H 40 0.219203 1.008 ; qtot 2
+88 CH2_ 11 GLY CA 41 0 14.027 ; qtot 2
+89 C_ 11 GLY C 42 0.318198 12.011 ; qtot 2.45
+90 O_ 11 GLY O 42 -0.318198 15.9994 ; qtot 2
+; residue  12 ALA_ rtp ALA  q  0.0
+91 N_ 12 ALA N 43 -0.219203 14.0067 ; qtot 1.69
+92 H_ 12 ALA H 43 0.219203 1.008 ; qtot 2
+93 CH1_ 12 ALA CA 44 0 13.019 ; qtot 2
+94 CH3_ 12 ALA CB 44 0 15.035 ; qtot 2
+95 C_ 12 ALA C 45 0.318198 12.011 ; qtot 2.45
+96 O_ 12 ALA O 45 -0.318198 15.9994 ; qtot 2
+; residue  13 LEU_ rtp LEU  q  0.0
+97 N_ 13 LEU N 46 -0.219203 14.0067 ; qtot 1.69
+98 H_ 13 LEU H 46 0.219203 1.008 ; qtot 2
+99 CH1_ 13 LEU CA 47 0 13.019 ; qtot 2
+100 CH2_ 13 LEU CB 47 0 14.027 ; qtot 2
+101 CH1_ 13 LEU CG 48 0 13.019 ; qtot 2
+102 CH3_ 13 LEU CD1 48 0 15.035 ; qtot 2
+103 CH3_ 13 LEU CD2 48 0 15.035 ; qtot 2
+104 C_ 13 LEU C 49 0.318198 12.011 ; qtot 2.45
+105 O_ 13 LEU O 49 -0.318198 15.9994 ; qtot 2
+; residue  14 LEU_ rtp LEU  q  0.0
+106 N_ 14 LEU N 50 -0.219203 14.0067 ; qtot 1.69
+107 H_ 14 LEU H 50 0.219203 1.008 ; qtot 2
+108 CH1_ 14 LEU CA 51 0 13.019 ; qtot 2
+109 CH2_ 14 LEU CB 51 0 14.027 ; qtot 2
+110 CH1_ 14 LEU CG 52 0 13.019 ; qtot 2
+111 CH3_ 14 LEU CD1 52 0 15.035 ; qtot 2
+112 CH3_ 14 LEU CD2 52 0 15.035 ; qtot 2
+113 C_ 14 LEU C 53 0.318198 12.011 ; qtot 2.45
+114 O_ 14 LEU O 53 -0.318198 15.9994 ; qtot 2
+; residue  15 LEU_ rtp LEU  q  0.0
+115 N_ 15 LEU N 54 -0.219203 14.0067 ; qtot 1.69
+116 H_ 15 LEU H 54 0.219203 1.008 ; qtot 2
+117 CH1_ 15 LEU CA 55 0 13.019 ; qtot 2
+118 CH2_ 15 LEU CB 55 0 14.027 ; qtot 2
+119 CH1_ 15 LEU CG 56 0 13.019 ; qtot 2
+120 CH3_ 15 LEU CD1 56 0 15.035 ; qtot 2
+121 CH3_ 15 LEU CD2 56 0 15.035 ; qtot 2
+122 C_ 15 LEU C 57 0.318198 12.011 ; qtot 2.45
+123 O_ 15 LEU O 57 -0.318198 15.9994 ; qtot 2
+; residue  16 LEU_ rtp LEU  q  0.0
+124 N_ 16 LEU N 58 -0.219203 14.0067 ; qtot 1.69
+125 H_ 16 LEU H 58 0.219203 1.008 ; qtot 2
+126 CH1_ 16 LEU CA 59 0 13.019 ; qtot 2
+127 CH2_ 16 LEU CB 59 0 14.027 ; qtot 2
+128 CH1_ 16 LEU CG 60 0 13.019 ; qtot 2
+129 CH3_ 16 LEU CD1 60 0 15.035 ; qtot 2
+130 CH3_ 16 LEU CD2 60 0 15.035 ; qtot 2
+131 C_ 16 LEU C 61 0.318198 12.011 ; qtot 2.45
+132 O_ 16 LEU O 61 -0.318198 15.9994 ; qtot 2
+; residue  17 LEU_ rtp LEU  q  0.0
+133 N_ 17 LEU N 62 -0.219203 14.0067 ; qtot 1.69
+134 H_ 17 LEU H 62 0.219203 1.008 ; qtot 2
+135 CH1_ 17 LEU CA 63 0 13.019 ; qtot 2
+136 CH2_ 17 LEU CB 63 0 14.027 ; qtot 2
+137 CH1_ 17 LEU CG 64 0 13.019 ; qtot 2
+138 CH3_ 17 LEU CD1 64 0 15.035 ; qtot 2
+139 CH3_ 17 LEU CD2 64 0 15.035 ; qtot 2
+140 C_ 17 LEU C 65 0.318198 12.011 ; qtot 2.45
+141 O_ 17 LEU O 65 -0.318198 15.9994 ; qtot 2
+; residue  18 VAL_ rtp VAL  q  0.0
+142 N_ 18 VAL N 66 -0.219203 14.0067 ; qtot 1.69
+143 H_ 18 VAL H 66 0.219203 1.008 ; qtot 2
+144 CH1_ 18 VAL CA 67 0 13.019 ; qtot 2
+145 CH1_ 18 VAL CB 67 0 13.019 ; qtot 2
+146 CH3_ 18 VAL CG1 67 0 15.035 ; qtot 2
+147 CH3_ 18 VAL CG2 67 0 15.035 ; qtot 2
+148 C_ 18 VAL C 68 0.318198 12.011 ; qtot 2.45
+149 O_ 18 VAL O 68 -0.318198 15.9994 ; qtot 2
+; residue  19 VAL_ rtp VAL  q  0.0
+150 N_ 19 VAL N 69 -0.219203 14.0067 ; qtot 1.69
+151 H_ 19 VAL H 69 0.219203 1.008 ; qtot 2
+152 CH1_ 19 VAL CA 70 0 13.019 ; qtot 2
+153 CH1_ 19 VAL CB 70 0 13.019 ; qtot 2
+154 CH3_ 19 VAL CG1 70 0 15.035 ; qtot 2
+155 CH3_ 19 VAL CG2 70 0 15.035 ; qtot 2
+156 C_ 19 VAL C 71 0.318198 12.011 ; qtot 2.45
+157 O_ 19 VAL O 71 -0.318198 15.9994 ; qtot 2
+; residue  20 ALA_ rtp ALA  q  0.0
+158 N_ 20 ALA N 72 -0.219203 14.0067 ; qtot 1.69
+159 H_ 20 ALA H 72 0.219203 1.008 ; qtot 2
+160 CH1_ 20 ALA CA 73 0 13.019 ; qtot 2
+161 CH3_ 20 ALA CB 73 0 15.035 ; qtot 2
+162 C_ 20 ALA C 74 0.318198 12.011 ; qtot 2.45
+163 O_ 20 ALA O 74 -0.318198 15.9994 ; qtot 2
+; residue  21 LEU_ rtp LEU  q  0.0
+164 N_ 21 LEU N 75 -0.219203 14.0067 ; qtot 1.69
+165 H_ 21 LEU H 75 0.219203 1.008 ; qtot 2
+166 CH1_ 21 LEU CA 76 0 13.019 ; qtot 2
+167 CH2_ 21 LEU CB 76 0 14.027 ; qtot 2
+168 CH1_ 21 LEU CG 77 0 13.019 ; qtot 2
+169 CH3_ 21 LEU CD1 77 0 15.035 ; qtot 2
+170 CH3_ 21 LEU CD2 77 0 15.035 ; qtot 2
+171 C_ 21 LEU C 78 0.318198 12.011 ; qtot 2.45
+172 O_ 21 LEU O 78 -0.318198 15.9994 ; qtot 2
+; residue  22 GLY_ rtp GLY  q  0.0
+173 N_ 22 GLY N 79 -0.219203 14.0067 ; qtot 1.69
+174 H_ 22 GLY H 79 0.219203 1.008 ; qtot 2
+175 CH2_ 22 GLY CA 80 0 14.027 ; qtot 2
+176 C_ 22 GLY C 81 0.318198 12.011 ; qtot 2.45
+177 O_ 22 GLY O 81 -0.318198 15.9994 ; qtot 2
+; residue  23 ILE_ rtp ILE  q  0.0
+178 N_ 23 ILE N 82 -0.219203 14.0067 ; qtot 1.69
+179 H_ 23 ILE H 82 0.219203 1.008 ; qtot 2
+180 CH1_ 23 ILE CA 83 0 13.019 ; qtot 2
+181 CH1_ 23 ILE CB 84 0 13.019 ; qtot 2
+182 CH2_ 23 ILE CG1 84 0 14.027 ; qtot 2
+183 CH3_ 23 ILE CG2 84 0 15.035 ; qtot 2
+184 CH3_ 23 ILE CD 84 0 15.035 ; qtot 2
+185 C_ 23 ILE C 85 0.318198 12.011 ; qtot 2.45
+186 O_ 23 ILE O 85 -0.318198 15.9994 ; qtot 2
+; residue  24 GLY_ rtp GLY  q  0.0
+187 N_ 24 GLY N 86 -0.219203 14.0067 ; qtot 1.69
+188 H_ 24 GLY H 86 0.219203 1.008 ; qtot 2
+189 CH2_ 24 GLY CA 87 0 14.027 ; qtot 2
+190 C_ 24 GLY C 88 0.318198 12.011 ; qtot 2.45
+191 O_ 24 GLY O 88 -0.318198 15.9994 ; qtot 2
+; residue  25 LEU_ rtp LEU  q  0.0
+192 N_ 25 LEU N 89 -0.219203 14.0067 ; qtot 1.69
+193 H_ 25 LEU H 89 0.219203 1.008 ; qtot 2
+194 CH1_ 25 LEU CA 90 0 13.019 ; qtot 2
+195 CH2_ 25 LEU CB 90 0 14.027 ; qtot 2
+196 CH1_ 25 LEU CG 91 0 13.019 ; qtot 2
+197 CH3_ 25 LEU CD1 91 0 15.035 ; qtot 2
+198 CH3_ 25 LEU CD2 91 0 15.035 ; qtot 2
+199 C_ 25 LEU C 92 0.318198 12.011 ; qtot 2.45
+200 O_ 25 LEU O 92 -0.318198 15.9994 ; qtot 2
+; residue  26 PHE_ rtp PHE  q  0.0
+201 N_ 26 PHE N 93 -0.219203 14.0067 ; qtot 1.69
+202 H_ 26 PHE H 93 0.219203 1.008 ; qtot 2
+203 CH1_ 26 PHE CA 94 0 13.019 ; qtot 2
+204 CH2_ 26 PHE CB 94 0 14.027 ; qtot 2
+205 C_ 26 PHE CG 94 0 12.011 ; qtot 2
+206 C_ 26 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86
+207 HC_ 26 PHE HD1 95 0.0989949 1.008 ; qtot 2
+208 C_ 26 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86
+209 HC_ 26 PHE HD2 96 0.0989949 1.008 ; qtot 2
+210 C_ 26 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86
+211 HC_ 26 PHE HE1 97 0.0989949 1.008 ; qtot 2
+212 C_ 26 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86
+213 HC_ 26 PHE HE2 98 0.0989949 1.008 ; qtot 2
+214 C_ 26 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86
+215 HC_ 26 PHE HZ 99 0.0989949 1.008 ; qtot 2
+216 C_ 26 PHE C 100 0.318198 12.011 ; qtot 2.45
+217 O_ 26 PHE O 100 -0.318198 15.9994 ; qtot 2
+; residue  27 MET_ rtp MET  q  0.0
+218 N_ 27 MET N 101 -0.219203 14.0067 ; qtot 1.69
+219 H_ 27 MET H 101 0.219203 1.008 ; qtot 2
+220 CH1_ 27 MET CA 102 0 13.019 ; qtot 2
+221 CH2_ 27 MET CB 102 0 14.027 ; qtot 2
+222 CH2_ 27 MET CG 103 0.170413 14.027 ; qtot 2.241
+223 S_ 27 MET SD 103 -0.340825 32.06 ; qtot 1.759
+224 CH3_ 27 MET CE 103 0.170413 15.035 ; qtot 2
+225 C_ 27 MET C 104 0.318198 12.011 ; qtot 2.45
+226 O_ 27 MET O 104 -0.318198 15.9994 ; qtot 2
+; residue  28 ARG_ rtp ARG  q +1.0
+227 N_ 28 ARG N 105 -0.219203 14.0067 ; qtot 1.69
+228 H_ 28 ARG H 105 0.219203 1.008 ; qtot 2
+229 CH1_ 28 ARG CA 106 0 13.019 ; qtot 2
+230 CH2_ 28 ARG CB 106 0 14.027 ; qtot 2
+231 CH2_ 28 ARG CG 106 0 14.027 ; qtot 2
+232 CH2_ 28 ARG CD 107 0.0636396 14.027 ; qtot 2.09
+233 NE_ 28 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98
+234 H_ 28 ARG HE 107 0.169706 1.008 ; qtot 2.22
+235 C_ 28 ARG CZ 107 0.240416 12.011 ; qtot 2.56
+236 NZ_ 28 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3
+237 H_ 28 ARG HH11 107 0.169706 1.008 ; qtot 2.54
+238 H_ 28 ARG HH12 107 0.169706 1.008 ; qtot 2.78
+239 NZ_ 28 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52
+240 H_ 28 ARG HH21 107 0.169706 1.008 ; qtot 2.76
+241 H_ 28 ARG HH22 107 0.169706 1.008 ; qtot 3
+242 C_ 28 ARG C 108 0.318198 12.011 ; qtot 3.45
+243 O_ 28 ARG O 108 -0.318198 15.9994 ; qtot 3
+; residue  29 ARG_ rtp ARG  q +1.0
+244 N_ 29 ARG N 109 -0.219203 14.0067 ; qtot 2.69
+245 H_ 29 ARG H 109 0.219203 1.008 ; qtot 3
+246 CH1_ 29 ARG CA 110 0 13.019 ; qtot 3
+247 CH2_ 29 ARG CB 110 0 14.027 ; qtot 3
+248 CH2_ 29 ARG CG 110 0 14.027 ; qtot 3
+249 CH2_ 29 ARG CD 111 0.0636396 14.027 ; qtot 3.09
+250 NE_ 29 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98
+251 H_ 29 ARG HE 111 0.169706 1.008 ; qtot 3.22
+252 C_ 29 ARG CZ 111 0.240416 12.011 ; qtot 3.56
+253 NZ_ 29 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3
+254 H_ 29 ARG HH11 111 0.169706 1.008 ; qtot 3.54
+255 H_ 29 ARG HH12 111 0.169706 1.008 ; qtot 3.78
+256 NZ_ 29 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52
+257 H_ 29 ARG HH21 111 0.169706 1.008 ; qtot 3.76
+258 H_ 29 ARG HH22 111 0.169706 1.008 ; qtot 4
+259 C_ 29 ARG C 112 0.318198 12.011 ; qtot 4.45
+260 O_ 29 ARG O 112 -0.318198 15.9994 ; qtot 4
+; residue  30 ARG_ rtp ARG  q  0.0
+261 N_ 30 ARG N 113 -0.219203 14.0067 ; qtot 3.69
+262 H_ 30 ARG H 113 0.219203 1.008 ; qtot 4
+263 CH1_ 30 ARG CA 114 0 13.019 ; qtot 4
+264 CH2_ 30 ARG CB 114 0 14.027 ; qtot 4
+265 CH2_ 30 ARG CG 114 0 14.027 ; qtot 4
+266 CH2_ 30 ARG CD 115 0.0636396 14.027 ; qtot 4.09
+267 NE_ 30 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98
+268 H_ 30 ARG HE 115 0.169706 1.008 ; qtot 4.22
+269 C_ 30 ARG CZ 115 0.240416 12.011 ; qtot 4.56
+270 NZ_ 30 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3
+271 H_ 30 ARG HH11 115 0.169706 1.008 ; qtot 4.54
+272 H_ 30 ARG HH12 115 0.169706 1.008 ; qtot 4.78
+273 NZ_ 30 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52
+274 H_ 30 ARG HH21 115 0.169706 1.008 ; qtot 4.76
+275 H_ 30 ARG HH22 115 0.169706 1.008 ; qtot 5
+276 C_ 30 ARG C 116 0.190919 12.011 ; qtot 5.27
+277 OM_ 30 ARG O1 116 -0.449013 15.9994 ; qtot 4.635
+278 OM_ 30 ARG O2 116 -0.449013 15.9994 ; qtot 4
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.8700e+07 
+    1     3     2    0.1000  1.8700e+07 
+    1     4     2    0.1000  1.8700e+07 
+    1     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    5    14     2    0.1530  7.1500e+06 
+    6     7     2    0.1530  7.1500e+06 
+    7     8     2    0.1530  7.1500e+06 
+    8     9     2    0.1530  7.1500e+06 
+    9    10     2    0.1470  8.7100e+06 
+   10    11     2    0.1000  1.8700e+07 
+   10    12     2    0.1000  1.8700e+07 
+   10    13     2    0.1000  1.8700e+07 
+   14    15     2    0.1230  1.6600e+07 
+   14    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1000  1.8700e+07 
+   16    18     2    0.1470  8.7100e+06 
+   18    19     2    0.1530  7.1500e+06 
+   18    23     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   19    21     2    0.1530  7.1500e+06 
+   20    22     2    0.1530  7.1500e+06 
+   23    24     2    0.1230  1.6600e+07 
+   23    25     2    0.1330  1.1800e+07 
+   25    26     2    0.1470  8.7100e+06 
+   25    29     2    0.1470  8.7100e+06 
+   26    27     2    0.1530  7.1500e+06 
+   26    30     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   30    31     2    0.1230  1.6600e+07 
+   30    32     2    0.1330  1.1800e+07 
+   32    33     2    0.1000  1.8700e+07 
+   32    34     2    0.1470  8.7100e+06 
+   34    35     2    0.1530  7.1500e+06 
+   34    38     2    0.1530  7.1500e+06 
+   35    36     2    0.1430  8.1800e+06 
+   36    37     2    0.1000  1.5700e+07 
+   38    39     2    0.1230  1.6600e+07 
+   38    40     2    0.1330  1.1800e+07 
+   40    41     2    0.1000  1.8700e+07 
+   40    42     2    0.1470  8.7100e+06 
+   42    43     2    0.1530  7.1500e+06 
+   42    47     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   43    45     2    0.1530  7.1500e+06 
+   44    46     2    0.1530  7.1500e+06 
+   47    48     2    0.1230  1.6600e+07 
+   47    49     2    0.1330  1.1800e+07 
+   49    50     2    0.1000  1.8700e+07 
+   49    51     2    0.1470  8.7100e+06 
+   51    52     2    0.1530  7.1500e+06 
+   51    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1230  1.6600e+07 
+   53    55     2    0.1330  1.1800e+07 
+   55    56     2    0.1000  1.8700e+07 
+   55    57     2    0.1470  8.7100e+06 
+   57    58     2    0.1530  7.1500e+06 
+   57    62     2    0.1530  7.1500e+06 
+   58    59     2    0.1430  8.1800e+06 
+   58    61     2    0.1530  7.1500e+06 
+   59    60     2    0.1000  1.5700e+07 
+   62    63     2    0.1230  1.6600e+07 
+   62    64     2    0.1330  1.1800e+07 
+   64    65     2    0.1000  1.8700e+07 
+   64    66     2    0.1470  8.7100e+06 
+   66    67     2    0.1530  7.1500e+06 
+   67    68     2    0.1230  1.6600e+07 
+   67    69     2    0.1330  1.1800e+07 
+   69    70     2    0.1000  1.8700e+07 
+   69    71     2    0.1470  8.7100e+06 
+   71    72     2    0.1530  7.1500e+06 
+   71    76     2    0.1530  7.1500e+06 
+   72    73     2    0.1530  7.1500e+06 
+   73    74     2    0.1830  5.6200e+06 
+   74    75     2    0.1780  5.9400e+06 
+   76    77     2    0.1230  1.6600e+07 
+   76    78     2    0.1330  1.1800e+07 
+   78    79     2    0.1000  1.8700e+07 
+   78    80     2    0.1470  8.7100e+06 
+   80    81     2    0.1530  7.1500e+06 
+   80    84     2    0.1530  7.1500e+06 
+   81    82     2    0.1530  7.1500e+06 
+   81    83     2    0.1530  7.1500e+06 
+   84    85     2    0.1230  1.6600e+07 
+   84    86     2    0.1330  1.1800e+07 
+   86    87     2    0.1000  1.8700e+07 
+   86    88     2    0.1470  8.7100e+06 
+   88    89     2    0.1530  7.1500e+06 
+   89    90     2    0.1230  1.6600e+07 
+   89    91     2    0.1330  1.1800e+07 
+   91    92     2    0.1000  1.8700e+07 
+   91    93     2    0.1470  8.7100e+06 
+   93    94     2    0.1530  7.1500e+06 
+   93    95     2    0.1530  7.1500e+06 
+   95    96     2    0.1230  1.6600e+07 
+   95    97     2    0.1330  1.1800e+07 
+   97    98     2    0.1000  1.8700e+07 
+   97    99     2    0.1470  8.7100e+06 
+   99   100     2    0.1530  7.1500e+06 
+   99   104     2    0.1530  7.1500e+06 
+  100   101     2    0.1530  7.1500e+06 
+  101   102     2    0.1530  7.1500e+06 
+  101   103     2    0.1530  7.1500e+06 
+  104   105     2    0.1230  1.6600e+07 
+  104   106     2    0.1330  1.1800e+07 
+  106   107     2    0.1000  1.8700e+07 
+  106   108     2    0.1470  8.7100e+06 
+  108   109     2    0.1530  7.1500e+06 
+  108   113     2    0.1530  7.1500e+06 
+  109   110     2    0.1530  7.1500e+06 
+  110   111     2    0.1530  7.1500e+06 
+  110   112     2    0.1530  7.1500e+06 
+  113   114     2    0.1230  1.6600e+07 
+  113   115     2    0.1330  1.1800e+07 
+  115   116     2    0.1000  1.8700e+07 
+  115   117     2    0.1470  8.7100e+06 
+  117   118     2    0.1530  7.1500e+06 
+  117   122     2    0.1530  7.1500e+06 
+  118   119     2    0.1530  7.1500e+06 
+  119   120     2    0.1530  7.1500e+06 
+  119   121     2    0.1530  7.1500e+06 
+  122   123     2    0.1230  1.6600e+07 
+  122   124     2    0.1330  1.1800e+07 
+  124   125     2    0.1000  1.8700e+07 
+  124   126     2    0.1470  8.7100e+06 
+  126   127     2    0.1530  7.1500e+06 
+  126   131     2    0.1530  7.1500e+06 
+  127   128     2    0.1530  7.1500e+06 
+  128   129     2    0.1530  7.1500e+06 
+  128   130     2    0.1530  7.1500e+06 
+  131   132     2    0.1230  1.6600e+07 
+  131   133     2    0.1330  1.1800e+07 
+  133   134     2    0.1000  1.8700e+07 
+  133   135     2    0.1470  8.7100e+06 
+  135   136     2    0.1530  7.1500e+06 
+  135   140     2    0.1530  7.1500e+06 
+  136   137     2    0.1530  7.1500e+06 
+  137   138     2    0.1530  7.1500e+06 
+  137   139     2    0.1530  7.1500e+06 
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+  276   278     2    0.1250  1.3400e+07 
+
+[ pairs ] 
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+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1     3     2    109.50      380.00 
+    2     1     4     2    109.50      380.00 
+    2     1     5     2    109.50      425.00 
+    3     1     4     2    109.50      380.00 
+    3     1     5     2    109.50      425.00 
+    4     1     5     2    109.50      425.00 
+    1     5     6     2    109.50      520.00 
+    1     5    14     2    109.50      520.00 
+    6     5    14     2    109.50      520.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    111.00      530.00 
+    7     8     9     2    111.00      530.00 
+    8     9    10     2    111.00      530.00 
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+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+2 1 5 14 1 0.000 1.885 3 
+1 5 6 7 1 0.000 2.96 3 
+1 5 14 16 1 0.000 0.5 6 
+5 6 7 8 1 0.000 2.96 3 
+6 7 8 9 1 0.000 2.96 3 
+7 8 9 10 1 0.000 2.96 3 
+8 9 10 11 1 0.000 1.885 3 
+5 14 16 18 1 180.000 16.75 2 
+14 16 18 23 1 180.000 0.5 6 
+16 18 19 20 1 0.000 2.96 3 
+16 18 23 25 1 0.000 0.5 6 
+18 19 20 22 1 0.000 2.96 3 
+18 23 25 26 1 180.000 16.75 2 
+23 25 26 30 1 180.000 0.5 6 
+26 25 29 28 1 180.000 0.5 6 
+25 26 27 28 1 0.000 2.96 3 
+25 26 30 32 1 0.000 0.5 6 
+26 27 28 29 1 0.000 2.96 3 
+27 28 29 25 1 0.000 2.96 3 
+26 30 32 34 1 180.000 16.75 2 
+30 32 34 38 1 180.000 0.5 6 
+32 34 35 36 1 0.000 2.96 3 
+32 34 38 40 1 0.000 0.5 6 
+34 35 36 37 1 0.000 0.63 3 
+34 38 40 42 1 180.000 16.75 2 
+38 40 42 47 1 180.000 0.5 6 
+40 42 43 44 1 0.000 2.96 3 
+40 42 47 49 1 0.000 0.5 6 
+42 43 44 46 1 0.000 2.96 3 
+42 47 49 51 1 180.000 16.75 2 
+47 49 51 53 1 180.000 0.5 6 
+49 51 53 55 1 0.000 0.5 6 
+51 53 55 57 1 180.000 16.75 2 
+53 55 57 62 1 180.000 0.5 6 
+55 57 58 59 1 0.000 2.96 3 
+55 57 62 64 1 0.000 0.5 6 
+57 58 59 60 1 0.000 0.63 3 
+57 62 64 66 1 180.000 16.75 2 
+62 64 66 67 1 180.000 0.5 6 
+64 66 67 69 1 0.000 0.5 6 
+66 67 69 71 1 180.000 16.75 2 
+67 69 71 76 1 180.000 0.5 6 
+69 71 72 73 1 0.000 2.96 3 
+69 71 76 78 1 0.000 0.5 6 
+71 72 73 74 1 0.000 2.96 3 
+72 73 74 75 1 0.000 1.465 3 
+71 76 78 80 1 180.000 16.75 2 
+76 78 80 84 1 180.000 0.5 6 
+78 80 81 82 1 0.000 2.96 3 
+78 80 84 86 1 0.000 0.5 6 
+80 84 86 88 1 180.000 16.75 2 
+84 86 88 89 1 180.000 0.5 6 
+86 88 89 91 1 0.000 0.5 6 
+88 89 91 93 1 180.000 16.75 2 
+89 91 93 95 1 180.000 0.5 6 
+91 93 95 97 1 0.000 0.5 6 
+93 95 97 99 1 180.000 16.75 2 
+95 97 99 104 1 180.000 0.5 6 
+97 99 100 101 1 0.000 2.96 3 
+97 99 104 106 1 0.000 0.5 6 
+99 100 101 102 1 0.000 2.96 3 
+99 104 106 108 1 180.000 16.75 2 
+104 106 108 113 1 180.000 0.5 6 
+106 108 109 110 1 0.000 2.96 3 
+106 108 113 115 1 0.000 0.5 6 
+108 109 110 111 1 0.000 2.96 3 
+108 113 115 117 1 180.000 16.75 2 
+113 115 117 122 1 180.000 0.5 6 
+115 117 118 119 1 0.000 2.96 3 
+115 117 122 124 1 0.000 0.5 6 
+117 118 119 120 1 0.000 2.96 3 
+117 122 124 126 1 180.000 16.75 2 
+122 124 126 131 1 180.000 0.5 6 
+124 126 127 128 1 0.000 2.96 3 
+124 126 131 133 1 0.000 0.5 6 
+126 127 128 129 1 0.000 2.96 3 
+126 131 133 135 1 180.000 16.75 2 
+131 133 135 140 1 180.000 0.5 6 
+133 135 136 137 1 0.000 2.96 3 
+133 135 140 142 1 0.000 0.5 6 
+135 136 137 138 1 0.000 2.96 3 
+135 140 142 144 1 180.000 16.75 2 
+140 142 144 148 1 180.000 0.5 6 
+142 144 145 146 1 0.000 2.96 3 
+142 144 148 150 1 0.000 0.5 6 
+144 148 150 152 1 180.000 16.75 2 
+148 150 152 156 1 180.000 0.5 6 
+150 152 153 154 1 0.000 2.96 3 
+150 152 156 158 1 0.000 0.5 6 
+152 156 158 160 1 180.000 16.75 2 
+156 158 160 162 1 180.000 0.5 6 
+158 160 162 164 1 0.000 0.5 6 
+160 162 164 166 1 180.000 16.75 2 
+162 164 166 171 1 180.000 0.5 6 
+164 166 167 168 1 0.000 2.96 3 
+164 166 171 173 1 0.000 0.5 6 
+166 167 168 169 1 0.000 2.96 3 
+166 171 173 175 1 180.000 16.75 2 
+171 173 175 176 1 180.000 0.5 6 
+173 175 176 178 1 0.000 0.5 6 
+175 176 178 180 1 180.000 16.75 2 
+176 178 180 185 1 180.000 0.5 6 
+178 180 181 182 1 0.000 2.96 3 
+178 180 185 187 1 0.000 0.5 6 
+180 181 182 184 1 0.000 2.96 3 
+180 185 187 189 1 180.000 16.75 2 
+185 187 189 190 1 180.000 0.5 6 
+187 189 190 192 1 0.000 0.5 6 
+189 190 192 194 1 180.000 16.75 2 
+190 192 194 199 1 180.000 0.5 6 
+192 194 195 196 1 0.000 2.96 3 
+192 194 199 201 1 0.000 0.5 6 
+194 195 196 197 1 0.000 2.96 3 
+194 199 201 203 1 180.000 16.75 2 
+199 201 203 216 1 180.000 0.5 6 
+201 203 204 205 1 0.000 2.96 3 
+201 203 216 218 1 0.000 0.5 6 
+203 204 205 206 1 0.000 0.5 6 
+203 216 218 220 1 180.000 16.75 2 
+216 218 220 225 1 180.000 0.5 6 
+218 220 221 222 1 0.000 2.96 3 
+218 220 225 227 1 0.000 0.5 6 
+220 221 222 223 1 0.000 2.96 3 
+221 222 223 224 1 0.000 1.465 3 
+220 225 227 229 1 180.000 16.75 2 
+225 227 229 242 1 180.000 0.5 6 
+227 229 230 231 1 0.000 2.96 3 
+227 229 242 244 1 0.000 0.5 6 
+229 230 231 232 1 0.000 2.96 3 
+230 231 232 233 1 0.000 2.96 3 
+231 232 233 235 1 180.000 0.5 6 
+232 233 235 236 1 180.000 16.75 2 
+233 235 236 237 1 180.000 16.75 2 
+233 235 239 240 1 180.000 16.75 2 
+229 242 244 246 1 180.000 16.75 2 
+242 244 246 259 1 180.000 0.5 6 
+244 246 247 248 1 0.000 2.96 3 
+244 246 259 261 1 0.000 0.5 6 
+246 247 248 249 1 0.000 2.96 3 
+247 248 249 250 1 0.000 2.96 3 
+248 249 250 252 1 180.000 0.5 6 
+249 250 252 253 1 180.000 16.75 2 
+250 252 253 254 1 180.000 16.75 2 
+250 252 256 257 1 180.000 16.75 2 
+246 259 261 263 1 180.000 16.75 2 
+259 261 263 276 1 180.000 0.5 6 
+261 263 264 265 1 0.000 2.96 3 
+261 263 276 278 1 0.000 0.5 6 
+263 264 265 266 1 0.000 2.96 3 
+264 265 266 267 1 0.000 2.96 3 
+265 266 267 269 1 180.000 0.5 6 
+266 267 269 270 1 180.000 16.75 2 
+267 269 270 271 1 180.000 16.75 2 
+267 269 273 274 1 180.000 16.75 2 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+5 1 14 6 2 35.26439 167.423085 
+14 5 16 15 2 0.0 83.711545 
+16 14 18 17 2 0.0 83.711545 
+18 16 23 19 2 35.26439 167.423085 
+18 21 20 19 2 35.26439 167.423085 
+23 18 25 24 2 0.0 83.711545 
+25 23 26 29 2 0.0 83.711545 
+26 25 30 27 2 35.26439 167.423085 
+30 26 32 31 2 0.0 83.711545 
+32 30 34 33 2 0.0 83.711545 
+34 32 38 35 2 35.26439 167.423085 
+38 34 40 39 2 0.0 83.711545 
+40 38 42 41 2 0.0 83.711545 
+42 40 47 43 2 35.26439 167.423085 
+42 45 44 43 2 35.26439 167.423085 
+47 42 49 48 2 0.0 83.711545 
+49 47 51 50 2 0.0 83.711545 
+51 49 53 52 2 35.26439 167.423085 
+53 51 55 54 2 0.0 83.711545 
+55 53 57 56 2 0.0 83.711545 
+57 55 62 58 2 35.26439 167.423085 
+57 61 59 58 2 35.26439 167.423085 
+62 57 64 63 2 0.0 83.711545 
+64 62 66 65 2 0.0 83.711545 
+67 66 69 68 2 0.0 83.711545 
+69 67 71 70 2 0.0 83.711545 
+71 69 76 72 2 35.26439 167.423085 
+76 71 78 77 2 0.0 83.711545 
+78 76 80 79 2 0.0 83.711545 
+80 78 84 81 2 35.26439 167.423085 
+80 82 83 81 2 35.26439 167.423085 
+84 80 86 85 2 0.0 83.711545 
+86 84 88 87 2 0.0 83.711545 
+89 88 91 90 2 0.0 83.711545 
+91 89 93 92 2 0.0 83.711545 
+93 91 95 94 2 35.26439 167.423085 
+95 93 97 96 2 0.0 83.711545 
+97 95 99 98 2 0.0 83.711545 
+99 97 104 100 2 35.26439 167.423085 
+100 102 103 101 2 35.26439 167.423085 
+104 99 106 105 2 0.0 83.711545 
+106 104 108 107 2 0.0 83.711545 
+108 106 113 109 2 35.26439 167.423085 
+109 111 112 110 2 35.26439 167.423085 
+113 108 115 114 2 0.0 83.711545 
+115 113 117 116 2 0.0 83.711545 
+117 115 122 118 2 35.26439 167.423085 
+118 120 121 119 2 35.26439 167.423085 
+122 117 124 123 2 0.0 83.711545 
+124 122 126 125 2 0.0 83.711545 
+126 124 131 127 2 35.26439 167.423085 
+127 129 130 128 2 35.26439 167.423085 
+131 126 133 132 2 0.0 83.711545 
+133 131 135 134 2 0.0 83.711545 
+135 133 140 136 2 35.26439 167.423085 
+136 138 139 137 2 35.26439 167.423085 
+140 135 142 141 2 0.0 83.711545 
+142 140 144 143 2 0.0 83.711545 
+144 142 148 145 2 35.26439 167.423085 
+144 146 147 145 2 35.26439 167.423085 
+148 144 150 149 2 0.0 83.711545 
+150 148 152 151 2 0.0 83.711545 
+152 150 156 153 2 35.26439 167.423085 
+152 154 155 153 2 35.26439 167.423085 
+156 152 158 157 2 0.0 83.711545 
+158 156 160 159 2 0.0 83.711545 
+160 158 162 161 2 35.26439 167.423085 
+162 160 164 163 2 0.0 83.711545 
+164 162 166 165 2 0.0 83.711545 
+166 164 171 167 2 35.26439 167.423085 
+167 169 170 168 2 35.26439 167.423085 
+171 166 173 172 2 0.0 83.711545 
+173 171 175 174 2 0.0 83.711545 
+176 175 178 177 2 0.0 83.711545 
+178 176 180 179 2 0.0 83.711545 
+180 178 185 181 2 35.26439 167.423085 
+180 183 182 181 2 35.26439 167.423085 
+185 180 187 186 2 0.0 83.711545 
+187 185 189 188 2 0.0 83.711545 
+190 189 192 191 2 0.0 83.711545 
+192 190 194 193 2 0.0 83.711545 
+194 192 199 195 2 35.26439 167.423085 
+195 197 198 196 2 35.26439 167.423085 
+199 194 201 200 2 0.0 83.711545 
+201 199 203 202 2 0.0 83.711545 
+203 201 216 204 2 35.26439 167.423085 
+204 208 206 205 2 0.0 83.711545 
+205 206 210 214 2 0.0 83.711545 
+205 208 212 214 2 0.0 83.711545 
+206 205 210 207 2 0.0 83.711545 
+206 205 208 212 2 0.0 83.711545 
+206 210 214 212 2 0.0 83.711545 
+208 205 212 209 2 0.0 83.711545 
+208 205 206 210 2 0.0 83.711545 
+208 212 214 210 2 0.0 83.711545 
+210 214 206 211 2 0.0 83.711545 
+212 214 208 213 2 0.0 83.711545 
+214 210 212 215 2 0.0 83.711545 
+216 203 218 217 2 0.0 83.711545 
+218 216 220 219 2 0.0 83.711545 
+220 218 225 221 2 35.26439 167.423085 
+225 220 227 226 2 0.0 83.711545 
+227 225 229 228 2 0.0 83.711545 
+229 227 242 230 2 35.26439 167.423085 
+233 232 235 234 2 0.0 83.711545 
+233 239 236 235 2 0.0 83.711545 
+235 238 237 236 2 0.0 83.711545 
+235 241 240 239 2 0.0 83.711545 
+242 229 244 243 2 0.0 83.711545 
+244 242 246 245 2 0.0 83.711545 
+246 244 259 247 2 35.26439 167.423085 
+250 249 252 251 2 0.0 83.711545 
+250 256 253 252 2 0.0 83.711545 
+252 255 254 253 2 0.0 83.711545 
+252 258 257 256 2 0.0 83.711545 
+259 246 261 260 2 0.0 83.711545 
+261 259 263 262 2 0.0 83.711545 
+263 261 276 264 2 35.26439 167.423085 
+267 266 269 268 2 0.0 83.711545 
+267 273 270 269 2 0.0 83.711545 
+269 272 271 270 2 0.0 83.711545 
+269 275 274 273 2 0.0 83.711545 
+276 263 278 277 2 0.0 83.711545 
+
+; Include Position restraint file
+; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000
+
+[ position_restraints ] 
+;  i funct       fcx        fcy        fcz
+   66    1       400        400          0 
+   88    1       400        400          0 
+   220   1       400        400          0 
+
+;
+;	File 'protein_Protein_chain_B.itp' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a include topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+[ moleculetype ] 
+; Name            nrexcl
+Protein_chain_B     3 
+
+[ atoms ] 
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue  31 LYS rtp LYSH q +2.0
+1 NL_ 31 LYS N 1 0.0912168 14.0067 ; qtot 0.129
+2 H_ 31 LYS H1 1 0.175362 1.008 ; qtot 0.377
+3 H_ 31 LYS H2 1 0.175362 1.008 ; qtot 0.625
+4 H_ 31 LYS H3 1 0.175362 1.008 ; qtot 0.873
+5 CH1_ 31 LYS CA 2 0.0898026 13.019 ; qtot 1
+6 CH2_ 31 LYS CB 2 0 14.027 ; qtot 1
+7 CH2_ 31 LYS CG 3 0 14.027 ; qtot 1
+8 CH2_ 31 LYS CD 3 0 14.027 ; qtot 1
+9 CH2_ 31 LYS CE 4 0.0898026 14.027 ; qtot 1.127
+10 NL_ 31 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256
+11 H_ 31 LYS HZ1 4 0.175362 1.008 ; qtot 1.504
+12 H_ 31 LYS HZ2 4 0.175362 1.008 ; qtot 1.752
+13 H_ 31 LYS HZ3 4 0.175362 1.008 ; qtot 2
+14 C_ 31 LYS C 5 0.318198 12.011 ; qtot 2.45
+15 O_ 31 LYS O 5 -0.318198 15.9994 ; qtot 2
+; residue  32 ILE_ rtp ILE  q  0.0
+16 N_ 32 ILE N 6 -0.219203 14.0067 ; qtot 1.69
+17 H_ 32 ILE H 6 0.219203 1.008 ; qtot 2
+18 CH1_ 32 ILE CA 7 0 13.019 ; qtot 2
+19 CH1_ 32 ILE CB 8 0 13.019 ; qtot 2
+20 CH2_ 32 ILE CG1 8 0 14.027 ; qtot 2
+21 CH3_ 32 ILE CG2 8 0 15.035 ; qtot 2
+22 CH3_ 32 ILE CD 8 0 15.035 ; qtot 2
+23 C_ 32 ILE C 9 0.318198 12.011 ; qtot 2.45
+24 O_ 32 ILE O 9 -0.318198 15.9994 ; qtot 2
+; residue  33 PRO_ rtp PRO  q  0.0
+25 N_ 33 PRO N 10 0 14.0067 ; qtot 2
+26 CH1_ 33 PRO CA 11 0 13.019 ; qtot 2
+27 CH2r_ 33 PRO CB 11 0 14.027 ; qtot 2
+28 CH2r_ 33 PRO CG 12 0 14.027 ; qtot 2
+29 CH2r_ 33 PRO CD 12 0 14.027 ; qtot 2
+30 C_ 33 PRO C 13 0.318198 12.011 ; qtot 2.45
+31 O_ 33 PRO O 13 -0.318198 15.9994 ; qtot 2
+; residue  34 SER_ rtp SER  q  0.0
+32 N_ 34 SER N 14 -0.219203 14.0067 ; qtot 1.69
+33 H_ 34 SER H 14 0.219203 1.008 ; qtot 2
+34 CH1_ 34 SER CA 15 0 13.019 ; qtot 2
+35 CH2_ 34 SER CB 16 0.18809 14.027 ; qtot 2.266
+36 OA_ 34 SER OG 16 -0.47659 15.9994 ; qtot 1.592
+37 H_ 34 SER HG 16 0.2885 1.008 ; qtot 2
+38 C_ 34 SER C 17 0.318198 12.011 ; qtot 2.45
+39 O_ 34 SER O 17 -0.318198 15.9994 ; qtot 2
+; residue  35 ILE_ rtp ILE  q  0.0
+40 N_ 35 ILE N 18 -0.219203 14.0067 ; qtot 1.69
+41 H_ 35 ILE H 18 0.219203 1.008 ; qtot 2
+42 CH1_ 35 ILE CA 19 0 13.019 ; qtot 2
+43 CH1_ 35 ILE CB 20 0 13.019 ; qtot 2
+44 CH2_ 35 ILE CG1 20 0 14.027 ; qtot 2
+45 CH3_ 35 ILE CG2 20 0 15.035 ; qtot 2
+46 CH3_ 35 ILE CD 20 0 15.035 ; qtot 2
+47 C_ 35 ILE C 21 0.318198 12.011 ; qtot 2.45
+48 O_ 35 ILE O 21 -0.318198 15.9994 ; qtot 2
+; residue  36 ALA_ rtp ALA  q  0.0
+49 N_ 36 ALA N 22 -0.219203 14.0067 ; qtot 1.69
+50 H_ 36 ALA H 22 0.219203 1.008 ; qtot 2
+51 CH1_ 36 ALA CA 23 0 13.019 ; qtot 2
+52 CH3_ 36 ALA CB 23 0 15.035 ; qtot 2
+53 C_ 36 ALA C 24 0.318198 12.011 ; qtot 2.45
+54 O_ 36 ALA O 24 -0.318198 15.9994 ; qtot 2
+; residue  37 THR_ rtp THR  q  0.0
+55 N_ 37 THR N 25 -0.219203 14.0067 ; qtot 1.69
+56 H_ 37 THR H 25 0.219203 1.008 ; qtot 2
+57 CH1_ 37 THR CA 26 0 13.019 ; qtot 2
+58 CH1_ 37 THR CB 27 0.18809 13.019 ; qtot 2.266
+59 OA_ 37 THR OG1 27 -0.47659 15.9994 ; qtot 1.592
+60 H_ 37 THR HG1 27 0.2885 1.008 ; qtot 2
+61 CH3_ 37 THR CG2 28 0 15.035 ; qtot 2
+62 C_ 37 THR C 29 0.318198 12.011 ; qtot 2.45
+63 O_ 37 THR O 29 -0.318198 15.9994 ; qtot 2
+; residue  38 GLY_ rtp GLY  q  0.0
+64 N_ 38 GLY N 30 -0.219203 14.0067 ; qtot 1.69
+65 H_ 38 GLY H 30 0.219203 1.008 ; qtot 2
+66 CH2_ 38 GLY CA 31 0 14.027 ; qtot 2
+67 C_ 38 GLY C 32 0.318198 12.011 ; qtot 2.45
+68 O_ 38 GLY O 32 -0.318198 15.9994 ; qtot 2
+; residue  39 MET_ rtp MET  q  0.0
+69 N_ 39 MET N 33 -0.219203 14.0067 ; qtot 1.69
+70 H_ 39 MET H 33 0.219203 1.008 ; qtot 2
+71 CH1_ 39 MET CA 34 0 13.019 ; qtot 2
+72 CH2_ 39 MET CB 34 0 14.027 ; qtot 2
+73 CH2_ 39 MET CG 35 0.170413 14.027 ; qtot 2.241
+74 S_ 39 MET SD 35 -0.340825 32.06 ; qtot 1.759
+75 CH3_ 39 MET CE 35 0.170413 15.035 ; qtot 2
+76 C_ 39 MET C 36 0.318198 12.011 ; qtot 2.45
+77 O_ 39 MET O 36 -0.318198 15.9994 ; qtot 2
+; residue  40 VAL_ rtp VAL  q  0.0
+78 N_ 40 VAL N 37 -0.219203 14.0067 ; qtot 1.69
+79 H_ 40 VAL H 37 0.219203 1.008 ; qtot 2
+80 CH1_ 40 VAL CA 38 0 13.019 ; qtot 2
+81 CH1_ 40 VAL CB 38 0 13.019 ; qtot 2
+82 CH3_ 40 VAL CG1 38 0 15.035 ; qtot 2
+83 CH3_ 40 VAL CG2 38 0 15.035 ; qtot 2
+84 C_ 40 VAL C 39 0.318198 12.011 ; qtot 2.45
+85 O_ 40 VAL O 39 -0.318198 15.9994 ; qtot 2
+; residue  41 GLY_ rtp GLY  q  0.0
+86 N_ 41 GLY N 40 -0.219203 14.0067 ; qtot 1.69
+87 H_ 41 GLY H 40 0.219203 1.008 ; qtot 2
+88 CH2_ 41 GLY CA 41 0 14.027 ; qtot 2
+89 C_ 41 GLY C 42 0.318198 12.011 ; qtot 2.45
+90 O_ 41 GLY O 42 -0.318198 15.9994 ; qtot 2
+; residue  42 ALA_ rtp ALA  q  0.0
+91 N_ 42 ALA N 43 -0.219203 14.0067 ; qtot 1.69
+92 H_ 42 ALA H 43 0.219203 1.008 ; qtot 2
+93 CH1_ 42 ALA CA 44 0 13.019 ; qtot 2
+94 CH3_ 42 ALA CB 44 0 15.035 ; qtot 2
+95 C_ 42 ALA C 45 0.318198 12.011 ; qtot 2.45
+96 O_ 42 ALA O 45 -0.318198 15.9994 ; qtot 2
+; residue  43 LEU_ rtp LEU  q  0.0
+97 N_ 43 LEU N 46 -0.219203 14.0067 ; qtot 1.69
+98 H_ 43 LEU H 46 0.219203 1.008 ; qtot 2
+99 CH1_ 43 LEU CA 47 0 13.019 ; qtot 2
+100 CH2_ 43 LEU CB 47 0 14.027 ; qtot 2
+101 CH1_ 43 LEU CG 48 0 13.019 ; qtot 2
+102 CH3_ 43 LEU CD1 48 0 15.035 ; qtot 2
+103 CH3_ 43 LEU CD2 48 0 15.035 ; qtot 2
+104 C_ 43 LEU C 49 0.318198 12.011 ; qtot 2.45
+105 O_ 43 LEU O 49 -0.318198 15.9994 ; qtot 2
+; residue  44 LEU_ rtp LEU  q  0.0
+106 N_ 44 LEU N 50 -0.219203 14.0067 ; qtot 1.69
+107 H_ 44 LEU H 50 0.219203 1.008 ; qtot 2
+108 CH1_ 44 LEU CA 51 0 13.019 ; qtot 2
+109 CH2_ 44 LEU CB 51 0 14.027 ; qtot 2
+110 CH1_ 44 LEU CG 52 0 13.019 ; qtot 2
+111 CH3_ 44 LEU CD1 52 0 15.035 ; qtot 2
+112 CH3_ 44 LEU CD2 52 0 15.035 ; qtot 2
+113 C_ 44 LEU C 53 0.318198 12.011 ; qtot 2.45
+114 O_ 44 LEU O 53 -0.318198 15.9994 ; qtot 2
+; residue  45 LEU_ rtp LEU  q  0.0
+115 N_ 45 LEU N 54 -0.219203 14.0067 ; qtot 1.69
+116 H_ 45 LEU H 54 0.219203 1.008 ; qtot 2
+117 CH1_ 45 LEU CA 55 0 13.019 ; qtot 2
+118 CH2_ 45 LEU CB 55 0 14.027 ; qtot 2
+119 CH1_ 45 LEU CG 56 0 13.019 ; qtot 2
+120 CH3_ 45 LEU CD1 56 0 15.035 ; qtot 2
+121 CH3_ 45 LEU CD2 56 0 15.035 ; qtot 2
+122 C_ 45 LEU C 57 0.318198 12.011 ; qtot 2.45
+123 O_ 45 LEU O 57 -0.318198 15.9994 ; qtot 2
+; residue  46 LEU_ rtp LEU  q  0.0
+124 N_ 46 LEU N 58 -0.219203 14.0067 ; qtot 1.69
+125 H_ 46 LEU H 58 0.219203 1.008 ; qtot 2
+126 CH1_ 46 LEU CA 59 0 13.019 ; qtot 2
+127 CH2_ 46 LEU CB 59 0 14.027 ; qtot 2
+128 CH1_ 46 LEU CG 60 0 13.019 ; qtot 2
+129 CH3_ 46 LEU CD1 60 0 15.035 ; qtot 2
+130 CH3_ 46 LEU CD2 60 0 15.035 ; qtot 2
+131 C_ 46 LEU C 61 0.318198 12.011 ; qtot 2.45
+132 O_ 46 LEU O 61 -0.318198 15.9994 ; qtot 2
+; residue  47 LEU_ rtp LEU  q  0.0
+133 N_ 47 LEU N 62 -0.219203 14.0067 ; qtot 1.69
+134 H_ 47 LEU H 62 0.219203 1.008 ; qtot 2
+135 CH1_ 47 LEU CA 63 0 13.019 ; qtot 2
+136 CH2_ 47 LEU CB 63 0 14.027 ; qtot 2
+137 CH1_ 47 LEU CG 64 0 13.019 ; qtot 2
+138 CH3_ 47 LEU CD1 64 0 15.035 ; qtot 2
+139 CH3_ 47 LEU CD2 64 0 15.035 ; qtot 2
+140 C_ 47 LEU C 65 0.318198 12.011 ; qtot 2.45
+141 O_ 47 LEU O 65 -0.318198 15.9994 ; qtot 2
+; residue  48 VAL_ rtp VAL  q  0.0
+142 N_ 48 VAL N 66 -0.219203 14.0067 ; qtot 1.69
+143 H_ 48 VAL H 66 0.219203 1.008 ; qtot 2
+144 CH1_ 48 VAL CA 67 0 13.019 ; qtot 2
+145 CH1_ 48 VAL CB 67 0 13.019 ; qtot 2
+146 CH3_ 48 VAL CG1 67 0 15.035 ; qtot 2
+147 CH3_ 48 VAL CG2 67 0 15.035 ; qtot 2
+148 C_ 48 VAL C 68 0.318198 12.011 ; qtot 2.45
+149 O_ 48 VAL O 68 -0.318198 15.9994 ; qtot 2
+; residue  49 VAL_ rtp VAL  q  0.0
+150 N_ 49 VAL N 69 -0.219203 14.0067 ; qtot 1.69
+151 H_ 49 VAL H 69 0.219203 1.008 ; qtot 2
+152 CH1_ 49 VAL CA 70 0 13.019 ; qtot 2
+153 CH1_ 49 VAL CB 70 0 13.019 ; qtot 2
+154 CH3_ 49 VAL CG1 70 0 15.035 ; qtot 2
+155 CH3_ 49 VAL CG2 70 0 15.035 ; qtot 2
+156 C_ 49 VAL C 71 0.318198 12.011 ; qtot 2.45
+157 O_ 49 VAL O 71 -0.318198 15.9994 ; qtot 2
+; residue  50 ALA_ rtp ALA  q  0.0
+158 N_ 50 ALA N 72 -0.219203 14.0067 ; qtot 1.69
+159 H_ 50 ALA H 72 0.219203 1.008 ; qtot 2
+160 CH1_ 50 ALA CA 73 0 13.019 ; qtot 2
+161 CH3_ 50 ALA CB 73 0 15.035 ; qtot 2
+162 C_ 50 ALA C 74 0.318198 12.011 ; qtot 2.45
+163 O_ 50 ALA O 74 -0.318198 15.9994 ; qtot 2
+; residue  51 LEU_ rtp LEU  q  0.0
+164 N_ 51 LEU N 75 -0.219203 14.0067 ; qtot 1.69
+165 H_ 51 LEU H 75 0.219203 1.008 ; qtot 2
+166 CH1_ 51 LEU CA 76 0 13.019 ; qtot 2
+167 CH2_ 51 LEU CB 76 0 14.027 ; qtot 2
+168 CH1_ 51 LEU CG 77 0 13.019 ; qtot 2
+169 CH3_ 51 LEU CD1 77 0 15.035 ; qtot 2
+170 CH3_ 51 LEU CD2 77 0 15.035 ; qtot 2
+171 C_ 51 LEU C 78 0.318198 12.011 ; qtot 2.45
+172 O_ 51 LEU O 78 -0.318198 15.9994 ; qtot 2
+; residue  52 GLY_ rtp GLY  q  0.0
+173 N_ 52 GLY N 79 -0.219203 14.0067 ; qtot 1.69
+174 H_ 52 GLY H 79 0.219203 1.008 ; qtot 2
+175 CH2_ 52 GLY CA 80 0 14.027 ; qtot 2
+176 C_ 52 GLY C 81 0.318198 12.011 ; qtot 2.45
+177 O_ 52 GLY O 81 -0.318198 15.9994 ; qtot 2
+; residue  53 ILE_ rtp ILE  q  0.0
+178 N_ 53 ILE N 82 -0.219203 14.0067 ; qtot 1.69
+179 H_ 53 ILE H 82 0.219203 1.008 ; qtot 2
+180 CH1_ 53 ILE CA 83 0 13.019 ; qtot 2
+181 CH1_ 53 ILE CB 84 0 13.019 ; qtot 2
+182 CH2_ 53 ILE CG1 84 0 14.027 ; qtot 2
+183 CH3_ 53 ILE CG2 84 0 15.035 ; qtot 2
+184 CH3_ 53 ILE CD 84 0 15.035 ; qtot 2
+185 C_ 53 ILE C 85 0.318198 12.011 ; qtot 2.45
+186 O_ 53 ILE O 85 -0.318198 15.9994 ; qtot 2
+; residue  54 GLY_ rtp GLY  q  0.0
+187 N_ 54 GLY N 86 -0.219203 14.0067 ; qtot 1.69
+188 H_ 54 GLY H 86 0.219203 1.008 ; qtot 2
+189 CH2_ 54 GLY CA 87 0 14.027 ; qtot 2
+190 C_ 54 GLY C 88 0.318198 12.011 ; qtot 2.45
+191 O_ 54 GLY O 88 -0.318198 15.9994 ; qtot 2
+; residue  55 LEU_ rtp LEU  q  0.0
+192 N_ 55 LEU N 89 -0.219203 14.0067 ; qtot 1.69
+193 H_ 55 LEU H 89 0.219203 1.008 ; qtot 2
+194 CH1_ 55 LEU CA 90 0 13.019 ; qtot 2
+195 CH2_ 55 LEU CB 90 0 14.027 ; qtot 2
+196 CH1_ 55 LEU CG 91 0 13.019 ; qtot 2
+197 CH3_ 55 LEU CD1 91 0 15.035 ; qtot 2
+198 CH3_ 55 LEU CD2 91 0 15.035 ; qtot 2
+199 C_ 55 LEU C 92 0.318198 12.011 ; qtot 2.45
+200 O_ 55 LEU O 92 -0.318198 15.9994 ; qtot 2
+; residue  56 PHE_ rtp PHE  q  0.0
+201 N_ 56 PHE N 93 -0.219203 14.0067 ; qtot 1.69
+202 H_ 56 PHE H 93 0.219203 1.008 ; qtot 2
+203 CH1_ 56 PHE CA 94 0 13.019 ; qtot 2
+204 CH2_ 56 PHE CB 94 0 14.027 ; qtot 2
+205 C_ 56 PHE CG 94 0 12.011 ; qtot 2
+206 C_ 56 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86
+207 HC_ 56 PHE HD1 95 0.0989949 1.008 ; qtot 2
+208 C_ 56 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86
+209 HC_ 56 PHE HD2 96 0.0989949 1.008 ; qtot 2
+210 C_ 56 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86
+211 HC_ 56 PHE HE1 97 0.0989949 1.008 ; qtot 2
+212 C_ 56 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86
+213 HC_ 56 PHE HE2 98 0.0989949 1.008 ; qtot 2
+214 C_ 56 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86
+215 HC_ 56 PHE HZ 99 0.0989949 1.008 ; qtot 2
+216 C_ 56 PHE C 100 0.318198 12.011 ; qtot 2.45
+217 O_ 56 PHE O 100 -0.318198 15.9994 ; qtot 2
+; residue  57 MET_ rtp MET  q  0.0
+218 N_ 57 MET N 101 -0.219203 14.0067 ; qtot 1.69
+219 H_ 57 MET H 101 0.219203 1.008 ; qtot 2
+220 CH1_ 57 MET CA 102 0 13.019 ; qtot 2
+221 CH2_ 57 MET CB 102 0 14.027 ; qtot 2
+222 CH2_ 57 MET CG 103 0.170413 14.027 ; qtot 2.241
+223 S_ 57 MET SD 103 -0.340825 32.06 ; qtot 1.759
+224 CH3_ 57 MET CE 103 0.170413 15.035 ; qtot 2
+225 C_ 57 MET C 104 0.318198 12.011 ; qtot 2.45
+226 O_ 57 MET O 104 -0.318198 15.9994 ; qtot 2
+; residue  58 ARG_ rtp ARG  q +1.0
+227 N_ 58 ARG N 105 -0.219203 14.0067 ; qtot 1.69
+228 H_ 58 ARG H 105 0.219203 1.008 ; qtot 2
+229 CH1_ 58 ARG CA 106 0 13.019 ; qtot 2
+230 CH2_ 58 ARG CB 106 0 14.027 ; qtot 2
+231 CH2_ 58 ARG CG 106 0 14.027 ; qtot 2
+232 CH2_ 58 ARG CD 107 0.0636396 14.027 ; qtot 2.09
+233 NE_ 58 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98
+234 H_ 58 ARG HE 107 0.169706 1.008 ; qtot 2.22
+235 C_ 58 ARG CZ 107 0.240416 12.011 ; qtot 2.56
+236 NZ_ 58 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3
+237 H_ 58 ARG HH11 107 0.169706 1.008 ; qtot 2.54
+238 H_ 58 ARG HH12 107 0.169706 1.008 ; qtot 2.78
+239 NZ_ 58 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52
+240 H_ 58 ARG HH21 107 0.169706 1.008 ; qtot 2.76
+241 H_ 58 ARG HH22 107 0.169706 1.008 ; qtot 3
+242 C_ 58 ARG C 108 0.318198 12.011 ; qtot 3.45
+243 O_ 58 ARG O 108 -0.318198 15.9994 ; qtot 3
+; residue  59 ARG_ rtp ARG  q +1.0
+244 N_ 59 ARG N 109 -0.219203 14.0067 ; qtot 2.69
+245 H_ 59 ARG H 109 0.219203 1.008 ; qtot 3
+246 CH1_ 59 ARG CA 110 0 13.019 ; qtot 3
+247 CH2_ 59 ARG CB 110 0 14.027 ; qtot 3
+248 CH2_ 59 ARG CG 110 0 14.027 ; qtot 3
+249 CH2_ 59 ARG CD 111 0.0636396 14.027 ; qtot 3.09
+250 NE_ 59 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98
+251 H_ 59 ARG HE 111 0.169706 1.008 ; qtot 3.22
+252 C_ 59 ARG CZ 111 0.240416 12.011 ; qtot 3.56
+253 NZ_ 59 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3
+254 H_ 59 ARG HH11 111 0.169706 1.008 ; qtot 3.54
+255 H_ 59 ARG HH12 111 0.169706 1.008 ; qtot 3.78
+256 NZ_ 59 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52
+257 H_ 59 ARG HH21 111 0.169706 1.008 ; qtot 3.76
+258 H_ 59 ARG HH22 111 0.169706 1.008 ; qtot 4
+259 C_ 59 ARG C 112 0.318198 12.011 ; qtot 4.45
+260 O_ 59 ARG O 112 -0.318198 15.9994 ; qtot 4
+; residue  60 ARG_ rtp ARG  q  0.0
+261 N_ 60 ARG N 113 -0.219203 14.0067 ; qtot 3.69
+262 H_ 60 ARG H 113 0.219203 1.008 ; qtot 4
+263 CH1_ 60 ARG CA 114 0 13.019 ; qtot 4
+264 CH2_ 60 ARG CB 114 0 14.027 ; qtot 4
+265 CH2_ 60 ARG CG 114 0 14.027 ; qtot 4
+266 CH2_ 60 ARG CD 115 0.0636396 14.027 ; qtot 4.09
+267 NE_ 60 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98
+268 H_ 60 ARG HE 115 0.169706 1.008 ; qtot 4.22
+269 C_ 60 ARG CZ 115 0.240416 12.011 ; qtot 4.56
+270 NZ_ 60 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3
+271 H_ 60 ARG HH11 115 0.169706 1.008 ; qtot 4.54
+272 H_ 60 ARG HH12 115 0.169706 1.008 ; qtot 4.78
+273 NZ_ 60 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52
+274 H_ 60 ARG HH21 115 0.169706 1.008 ; qtot 4.76
+275 H_ 60 ARG HH22 115 0.169706 1.008 ; qtot 5
+276 C_ 60 ARG C 116 0.190919 12.011 ; qtot 5.27
+277 OM_ 60 ARG O1 116 -0.449013 15.9994 ; qtot 4.635
+278 OM_ 60 ARG O2 116 -0.449013 15.9994 ; qtot 4
+
+[ bonds ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.8700e+07 
+    1     3     2    0.1000  1.8700e+07 
+    1     4     2    0.1000  1.8700e+07 
+    1     5     2    0.1470  8.7100e+06 
+    5     6     2    0.1530  7.1500e+06 
+    5    14     2    0.1530  7.1500e+06 
+    6     7     2    0.1530  7.1500e+06 
+    7     8     2    0.1530  7.1500e+06 
+    8     9     2    0.1530  7.1500e+06 
+    9    10     2    0.1470  8.7100e+06 
+   10    11     2    0.1000  1.8700e+07 
+   10    12     2    0.1000  1.8700e+07 
+   10    13     2    0.1000  1.8700e+07 
+   14    15     2    0.1230  1.6600e+07 
+   14    16     2    0.1330  1.1800e+07 
+   16    17     2    0.1000  1.8700e+07 
+   16    18     2    0.1470  8.7100e+06 
+   18    19     2    0.1530  7.1500e+06 
+   18    23     2    0.1530  7.1500e+06 
+   19    20     2    0.1530  7.1500e+06 
+   19    21     2    0.1530  7.1500e+06 
+   20    22     2    0.1530  7.1500e+06 
+   23    24     2    0.1230  1.6600e+07 
+   23    25     2    0.1330  1.1800e+07 
+   25    26     2    0.1470  8.7100e+06 
+   25    29     2    0.1470  8.7100e+06 
+   26    27     2    0.1530  7.1500e+06 
+   26    30     2    0.1530  7.1500e+06 
+   27    28     2    0.1530  7.1500e+06 
+   28    29     2    0.1530  7.1500e+06 
+   30    31     2    0.1230  1.6600e+07 
+   30    32     2    0.1330  1.1800e+07 
+   32    33     2    0.1000  1.8700e+07 
+   32    34     2    0.1470  8.7100e+06 
+   34    35     2    0.1530  7.1500e+06 
+   34    38     2    0.1530  7.1500e+06 
+   35    36     2    0.1430  8.1800e+06 
+   36    37     2    0.1000  1.5700e+07 
+   38    39     2    0.1230  1.6600e+07 
+   38    40     2    0.1330  1.1800e+07 
+   40    41     2    0.1000  1.8700e+07 
+   40    42     2    0.1470  8.7100e+06 
+   42    43     2    0.1530  7.1500e+06 
+   42    47     2    0.1530  7.1500e+06 
+   43    44     2    0.1530  7.1500e+06 
+   43    45     2    0.1530  7.1500e+06 
+   44    46     2    0.1530  7.1500e+06 
+   47    48     2    0.1230  1.6600e+07 
+   47    49     2    0.1330  1.1800e+07 
+   49    50     2    0.1000  1.8700e+07 
+   49    51     2    0.1470  8.7100e+06 
+   51    52     2    0.1530  7.1500e+06 
+   51    53     2    0.1530  7.1500e+06 
+   53    54     2    0.1230  1.6600e+07 
+   53    55     2    0.1330  1.1800e+07 
+   55    56     2    0.1000  1.8700e+07 
+   55    57     2    0.1470  8.7100e+06 
+   57    58     2    0.1530  7.1500e+06 
+   57    62     2    0.1530  7.1500e+06 
+   58    59     2    0.1430  8.1800e+06 
+   58    61     2    0.1530  7.1500e+06 
+   59    60     2    0.1000  1.5700e+07 
+   62    63     2    0.1230  1.6600e+07 
+   62    64     2    0.1330  1.1800e+07 
+   64    65     2    0.1000  1.8700e+07 
+   64    66     2    0.1470  8.7100e+06 
+   66    67     2    0.1530  7.1500e+06 
+   67    68     2    0.1230  1.6600e+07 
+   67    69     2    0.1330  1.1800e+07 
+   69    70     2    0.1000  1.8700e+07 
+   69    71     2    0.1470  8.7100e+06 
+   71    72     2    0.1530  7.1500e+06 
+   71    76     2    0.1530  7.1500e+06 
+   72    73     2    0.1530  7.1500e+06 
+   73    74     2    0.1830  5.6200e+06 
+   74    75     2    0.1780  5.9400e+06 
+   76    77     2    0.1230  1.6600e+07 
+   76    78     2    0.1330  1.1800e+07 
+   78    79     2    0.1000  1.8700e+07 
+   78    80     2    0.1470  8.7100e+06 
+   80    81     2    0.1530  7.1500e+06 
+   80    84     2    0.1530  7.1500e+06 
+   81    82     2    0.1530  7.1500e+06 
+   81    83     2    0.1530  7.1500e+06 
+   84    85     2    0.1230  1.6600e+07 
+   84    86     2    0.1330  1.1800e+07 
+   86    87     2    0.1000  1.8700e+07 
+   86    88     2    0.1470  8.7100e+06 
+   88    89     2    0.1530  7.1500e+06 
+   89    90     2    0.1230  1.6600e+07 
+   89    91     2    0.1330  1.1800e+07 
+   91    92     2    0.1000  1.8700e+07 
+   91    93     2    0.1470  8.7100e+06 
+   93    94     2    0.1530  7.1500e+06 
+   93    95     2    0.1530  7.1500e+06 
+   95    96     2    0.1230  1.6600e+07 
+   95    97     2    0.1330  1.1800e+07 
+   97    98     2    0.1000  1.8700e+07 
+   97    99     2    0.1470  8.7100e+06 
+   99   100     2    0.1530  7.1500e+06 
+   99   104     2    0.1530  7.1500e+06 
+  100   101     2    0.1530  7.1500e+06 
+  101   102     2    0.1530  7.1500e+06 
+  101   103     2    0.1530  7.1500e+06 
+  104   105     2    0.1230  1.6600e+07 
+  104   106     2    0.1330  1.1800e+07 
+  106   107     2    0.1000  1.8700e+07 
+  106   108     2    0.1470  8.7100e+06 
+  108   109     2    0.1530  7.1500e+06 
+  108   113     2    0.1530  7.1500e+06 
+  109   110     2    0.1530  7.1500e+06 
+  110   111     2    0.1530  7.1500e+06 
+  110   112     2    0.1530  7.1500e+06 
+  113   114     2    0.1230  1.6600e+07 
+  113   115     2    0.1330  1.1800e+07 
+  115   116     2    0.1000  1.8700e+07 
+  115   117     2    0.1470  8.7100e+06 
+  117   118     2    0.1530  7.1500e+06 
+  117   122     2    0.1530  7.1500e+06 
+  118   119     2    0.1530  7.1500e+06 
+  119   120     2    0.1530  7.1500e+06 
+  119   121     2    0.1530  7.1500e+06 
+  122   123     2    0.1230  1.6600e+07 
+  122   124     2    0.1330  1.1800e+07 
+  124   125     2    0.1000  1.8700e+07 
+  124   126     2    0.1470  8.7100e+06 
+  126   127     2    0.1530  7.1500e+06 
+  126   131     2    0.1530  7.1500e+06 
+  127   128     2    0.1530  7.1500e+06 
+  128   129     2    0.1530  7.1500e+06 
+  128   130     2    0.1530  7.1500e+06 
+  131   132     2    0.1230  1.6600e+07 
+  131   133     2    0.1330  1.1800e+07 
+  133   134     2    0.1000  1.8700e+07 
+  133   135     2    0.1470  8.7100e+06 
+  135   136     2    0.1530  7.1500e+06 
+  135   140     2    0.1530  7.1500e+06 
+  136   137     2    0.1530  7.1500e+06 
+  137   138     2    0.1530  7.1500e+06 
+  137   139     2    0.1530  7.1500e+06 
+  140   141     2    0.1230  1.6600e+07 
+  140   142     2    0.1330  1.1800e+07 
+  142   143     2    0.1000  1.8700e+07 
+  142   144     2    0.1470  8.7100e+06 
+  144   145     2    0.1530  7.1500e+06 
+  144   148     2    0.1530  7.1500e+06 
+  145   146     2    0.1530  7.1500e+06 
+  145   147     2    0.1530  7.1500e+06 
+  148   149     2    0.1230  1.6600e+07 
+  148   150     2    0.1330  1.1800e+07 
+  150   151     2    0.1000  1.8700e+07 
+  150   152     2    0.1470  8.7100e+06 
+  152   153     2    0.1530  7.1500e+06 
+  152   156     2    0.1530  7.1500e+06 
+  153   154     2    0.1530  7.1500e+06 
+  153   155     2    0.1530  7.1500e+06 
+  156   157     2    0.1230  1.6600e+07 
+  156   158     2    0.1330  1.1800e+07 
+  158   159     2    0.1000  1.8700e+07 
+  158   160     2    0.1470  8.7100e+06 
+  160   161     2    0.1530  7.1500e+06 
+  160   162     2    0.1530  7.1500e+06 
+  162   163     2    0.1230  1.6600e+07 
+  162   164     2    0.1330  1.1800e+07 
+  164   165     2    0.1000  1.8700e+07 
+  164   166     2    0.1470  8.7100e+06 
+  166   167     2    0.1530  7.1500e+06 
+  166   171     2    0.1530  7.1500e+06 
+  167   168     2    0.1530  7.1500e+06 
+  168   169     2    0.1530  7.1500e+06 
+  168   170     2    0.1530  7.1500e+06 
+  171   172     2    0.1230  1.6600e+07 
+  171   173     2    0.1330  1.1800e+07 
+  173   174     2    0.1000  1.8700e+07 
+  173   175     2    0.1470  8.7100e+06 
+  175   176     2    0.1530  7.1500e+06 
+  176   177     2    0.1230  1.6600e+07 
+  176   178     2    0.1330  1.1800e+07 
+  178   179     2    0.1000  1.8700e+07 
+  178   180     2    0.1470  8.7100e+06 
+  180   181     2    0.1530  7.1500e+06 
+  180   185     2    0.1530  7.1500e+06 
+  181   182     2    0.1530  7.1500e+06 
+  181   183     2    0.1530  7.1500e+06 
+  182   184     2    0.1530  7.1500e+06 
+  185   186     2    0.1230  1.6600e+07 
+  185   187     2    0.1330  1.1800e+07 
+  187   188     2    0.1000  1.8700e+07 
+  187   189     2    0.1470  8.7100e+06 
+  189   190     2    0.1530  7.1500e+06 
+  190   191     2    0.1230  1.6600e+07 
+  190   192     2    0.1330  1.1800e+07 
+  192   193     2    0.1000  1.8700e+07 
+  192   194     2    0.1470  8.7100e+06 
+  194   195     2    0.1530  7.1500e+06 
+  194   199     2    0.1530  7.1500e+06 
+  195   196     2    0.1530  7.1500e+06 
+  196   197     2    0.1530  7.1500e+06 
+  196   198     2    0.1530  7.1500e+06 
+  199   200     2    0.1230  1.6600e+07 
+  199   201     2    0.1330  1.1800e+07 
+  201   202     2    0.1000  1.8700e+07 
+  201   203     2    0.1470  8.7100e+06 
+  203   204     2    0.1530  7.1500e+06 
+  203   216     2    0.1530  7.1500e+06 
+  204   205     2    0.1530  7.1500e+06 
+  205   206     2    0.1390  1.0800e+07 
+  205   208     2    0.1390  1.0800e+07 
+  206   207     2    0.1090  1.2300e+07 
+  206   210     2    0.1390  1.0800e+07 
+  208   209     2    0.1090  1.2300e+07 
+  208   212     2    0.1390  1.0800e+07 
+  210   211     2    0.1090  1.2300e+07 
+  210   214     2    0.1390  1.0800e+07 
+  212   213     2    0.1090  1.2300e+07 
+  212   214     2    0.1390  1.0800e+07 
+  214   215     2    0.1090  1.2300e+07 
+  216   217     2    0.1230  1.6600e+07 
+  216   218     2    0.1330  1.1800e+07 
+  218   219     2    0.1000  1.8700e+07 
+  218   220     2    0.1470  8.7100e+06 
+  220   221     2    0.1530  7.1500e+06 
+  220   225     2    0.1530  7.1500e+06 
+  221   222     2    0.1530  7.1500e+06 
+  222   223     2    0.1830  5.6200e+06 
+  223   224     2    0.1780  5.9400e+06 
+  225   226     2    0.1230  1.6600e+07 
+  225   227     2    0.1330  1.1800e+07 
+  227   228     2    0.1000  1.8700e+07 
+  227   229     2    0.1470  8.7100e+06 
+  229   230     2    0.1530  7.1500e+06 
+  229   242     2    0.1530  7.1500e+06 
+  230   231     2    0.1530  7.1500e+06 
+  231   232     2    0.1530  7.1500e+06 
+  232   233     2    0.1470  8.7100e+06 
+  233   234     2    0.1000  1.8700e+07 
+  233   235     2    0.1340  1.0500e+07 
+  235   236     2    0.1340  1.0500e+07 
+  235   239     2    0.1340  1.0500e+07 
+  236   237     2    0.1000  1.8700e+07 
+  236   238     2    0.1000  1.8700e+07 
+  239   240     2    0.1000  1.8700e+07 
+  239   241     2    0.1000  1.8700e+07 
+  242   243     2    0.1230  1.6600e+07 
+  242   244     2    0.1330  1.1800e+07 
+  244   245     2    0.1000  1.8700e+07 
+  244   246     2    0.1470  8.7100e+06 
+  246   247     2    0.1530  7.1500e+06 
+  246   259     2    0.1530  7.1500e+06 
+  247   248     2    0.1530  7.1500e+06 
+  248   249     2    0.1530  7.1500e+06 
+  249   250     2    0.1470  8.7100e+06 
+  250   251     2    0.1000  1.8700e+07 
+  250   252     2    0.1340  1.0500e+07 
+  252   253     2    0.1340  1.0500e+07 
+  252   256     2    0.1340  1.0500e+07 
+  253   254     2    0.1000  1.8700e+07 
+  253   255     2    0.1000  1.8700e+07 
+  256   257     2    0.1000  1.8700e+07 
+  256   258     2    0.1000  1.8700e+07 
+  259   260     2    0.1230  1.6600e+07 
+  259   261     2    0.1330  1.1800e+07 
+  261   262     2    0.1000  1.8700e+07 
+  261   263     2    0.1470  8.7100e+06 
+  263   264     2    0.1530  7.1500e+06 
+  263   276     2    0.1530  7.1500e+06 
+  264   265     2    0.1530  7.1500e+06 
+  265   266     2    0.1530  7.1500e+06 
+  266   267     2    0.1470  8.7100e+06 
+  267   268     2    0.1000  1.8700e+07 
+  267   269     2    0.1340  1.0500e+07 
+  269   270     2    0.1340  1.0500e+07 
+  269   273     2    0.1340  1.0500e+07 
+  270   271     2    0.1000  1.8700e+07 
+  270   272     2    0.1000  1.8700e+07 
+  273   274     2    0.1000  1.8700e+07 
+  273   275     2    0.1000  1.8700e+07 
+  276   277     2    0.1250  1.3400e+07 
+  276   278     2    0.1250  1.3400e+07 
+
+[ pairs ] 
+;  ai    aj funct            c0            c1            c2            c3
+    1     7     1  
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+    1    16     1  
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+
+[ angles ] 
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1     3     2    109.50      380.00 
+    2     1     4     2    109.50      380.00 
+    2     1     5     2    109.50      425.00 
+    3     1     4     2    109.50      380.00 
+    3     1     5     2    109.50      425.00 
+    4     1     5     2    109.50      425.00 
+    1     5     6     2    109.50      520.00 
+    1     5    14     2    109.50      520.00 
+    6     5    14     2    109.50      520.00 
+    5     6     7     2    111.00      530.00 
+    6     7     8     2    111.00      530.00 
+    7     8     9     2    111.00      530.00 
+    8     9    10     2    111.00      530.00 
+    9    10    11     2    109.50      425.00 
+    9    10    12     2    109.50      425.00 
+    9    10    13     2    109.50      425.00 
+   11    10    12     2    109.50      380.00 
+   11    10    13     2    109.50      380.00 
+   12    10    13     2    109.50      380.00 
+    5    14    15     2    121.00      685.00 
+    5    14    16     2    115.00      610.00 
+   15    14    16     2    124.00      730.00 
+   14    16    17     2    123.00      415.00 
+   14    16    18     2    122.00      700.00 
+   17    16    18     2    115.00      460.00 
+   16    18    19     2    109.50      520.00 
+   16    18    23     2    109.50      520.00 
+   19    18    23     2    109.50      520.00 
+   18    19    20     2    111.00      530.00 
+   18    19    21     2    111.00      530.00 
+   20    19    21     2    111.00      530.00 
+   19    20    22     2    111.00      530.00 
+   18    23    24     2    121.00      685.00 
+   18    23    25     2    115.00      610.00 
+   24    23    25     2    124.00      730.00 
+   23    25    26     2    122.00      700.00 
+   23    25    29     2    122.00      700.00 
+   26    25    29     2    116.00      620.00 
+   25    26    27     2    109.50      520.00 
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+   27    26    30     2    109.50      520.00 
+   26    27    28     2    109.50      520.00 
+   27    28    29     2    109.50      520.00 
+   25    29    28     2    109.50      520.00 
+   26    30    31     2    121.00      685.00 
+   26    30    32     2    115.00      610.00 
+   31    30    32     2    124.00      730.00 
+   30    32    33     2    123.00      415.00 
+   30    32    34     2    122.00      700.00 
+   33    32    34     2    115.00      460.00 
+   32    34    35     2    109.50      520.00 
+   32    34    38     2    109.50      520.00 
+   35    34    38     2    109.50      520.00 
+   34    35    36     2    109.50      520.00 
+   35    36    37     2    109.50      450.00 
+   34    38    39     2    121.00      685.00 
+   34    38    40     2    115.00      610.00 
+   39    38    40     2    124.00      730.00 
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+   40    42    43     2    109.50      520.00 
+   40    42    47     2    109.50      520.00 
+   43    42    47     2    109.50      520.00 
+   42    43    44     2    111.00      530.00 
+   42    43    45     2    111.00      530.00 
+   44    43    45     2    111.00      530.00 
+   43    44    46     2    111.00      530.00 
+   42    47    48     2    121.00      685.00 
+   42    47    49     2    115.00      610.00 
+   48    47    49     2    124.00      730.00 
+   47    49    50     2    123.00      415.00 
+   47    49    51     2    122.00      700.00 
+   50    49    51     2    115.00      460.00 
+   49    51    52     2    109.50      520.00 
+   49    51    53     2    109.50      520.00 
+   52    51    53     2    109.50      520.00 
+   51    53    54     2    121.00      685.00 
+   51    53    55     2    115.00      610.00 
+   54    53    55     2    124.00      730.00 
+   53    55    56     2    123.00      415.00 
+   53    55    57     2    122.00      700.00 
+   56    55    57     2    115.00      460.00 
+   55    57    58     2    109.50      520.00 
+   55    57    62     2    109.50      520.00 
+   58    57    62     2    109.50      520.00 
+   57    58    59     2    109.50      520.00 
+   57    58    61     2    111.00      530.00 
+   59    58    61     2    111.00      530.00 
+   58    59    60     2    109.50      450.00 
+   57    62    63     2    121.00      685.00 
+   57    62    64     2    115.00      610.00 
+   63    62    64     2    124.00      730.00 
+   62    64    65     2    123.00      415.00 
+   62    64    66     2    122.00      700.00 
+   65    64    66     2    115.00      460.00 
+   64    66    67     2    109.50      520.00 
+   66    67    68     2    121.00      685.00 
+   66    67    69     2    115.00      610.00 
+   68    67    69     2    124.00      730.00 
+   67    69    70     2    123.00      415.00 
+   67    69    71     2    122.00      700.00 
+   70    69    71     2    115.00      460.00 
+   69    71    72     2    109.50      520.00 
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+   72    71    76     2    109.50      520.00 
+   71    72    73     2    111.00      530.00 
+   72    73    74     2    113.00      545.00 
+   73    74    75     2    100.00      475.00 
+   71    76    77     2    121.00      685.00 
+   71    76    78     2    115.00      610.00 
+   77    76    78     2    124.00      730.00 
+   76    78    79     2    123.00      415.00 
+   76    78    80     2    122.00      700.00 
+   79    78    80     2    115.00      460.00 
+   78    80    81     2    109.50      520.00 
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+   80    81    82     2    111.00      530.00 
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+   82    81    83     2    111.00      530.00 
+   80    84    85     2    121.00      685.00 
+   80    84    86     2    115.00      610.00 
+   85    84    86     2    124.00      730.00 
+   84    86    87     2    123.00      415.00 
+   84    86    88     2    122.00      700.00 
+   87    86    88     2    115.00      460.00 
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+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+2 1 5 14 1 0.000 1.885 3 
+1 5 6 7 1 0.000 2.96 3 
+1 5 14 16 1 0.000 0.5 6 
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+42 47 49 51 1 180.000 16.75 2 
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+267 269 273 274 1 180.000 16.75 2 
+
+[ dihedrals ] 
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+5 1 14 6 2 35.26439 167.423085 
+14 5 16 15 2 0.0 83.711545 
+16 14 18 17 2 0.0 83.711545 
+18 16 23 19 2 35.26439 167.423085 
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+80 82 83 81 2 35.26439 167.423085 
+84 80 86 85 2 0.0 83.711545 
+86 84 88 87 2 0.0 83.711545 
+89 88 91 90 2 0.0 83.711545 
+91 89 93 92 2 0.0 83.711545 
+93 91 95 94 2 35.26439 167.423085 
+95 93 97 96 2 0.0 83.711545 
+97 95 99 98 2 0.0 83.711545 
+99 97 104 100 2 35.26439 167.423085 
+100 102 103 101 2 35.26439 167.423085 
+104 99 106 105 2 0.0 83.711545 
+106 104 108 107 2 0.0 83.711545 
+108 106 113 109 2 35.26439 167.423085 
+109 111 112 110 2 35.26439 167.423085 
+113 108 115 114 2 0.0 83.711545 
+115 113 117 116 2 0.0 83.711545 
+117 115 122 118 2 35.26439 167.423085 
+118 120 121 119 2 35.26439 167.423085 
+122 117 124 123 2 0.0 83.711545 
+124 122 126 125 2 0.0 83.711545 
+126 124 131 127 2 35.26439 167.423085 
+127 129 130 128 2 35.26439 167.423085 
+131 126 133 132 2 0.0 83.711545 
+133 131 135 134 2 0.0 83.711545 
+135 133 140 136 2 35.26439 167.423085 
+136 138 139 137 2 35.26439 167.423085 
+140 135 142 141 2 0.0 83.711545 
+142 140 144 143 2 0.0 83.711545 
+144 142 148 145 2 35.26439 167.423085 
+144 146 147 145 2 35.26439 167.423085 
+148 144 150 149 2 0.0 83.711545 
+150 148 152 151 2 0.0 83.711545 
+152 150 156 153 2 35.26439 167.423085 
+152 154 155 153 2 35.26439 167.423085 
+156 152 158 157 2 0.0 83.711545 
+158 156 160 159 2 0.0 83.711545 
+160 158 162 161 2 35.26439 167.423085 
+162 160 164 163 2 0.0 83.711545 
+164 162 166 165 2 0.0 83.711545 
+166 164 171 167 2 35.26439 167.423085 
+167 169 170 168 2 35.26439 167.423085 
+171 166 173 172 2 0.0 83.711545 
+173 171 175 174 2 0.0 83.711545 
+176 175 178 177 2 0.0 83.711545 
+178 176 180 179 2 0.0 83.711545 
+180 178 185 181 2 35.26439 167.423085 
+180 183 182 181 2 35.26439 167.423085 
+185 180 187 186 2 0.0 83.711545 
+187 185 189 188 2 0.0 83.711545 
+190 189 192 191 2 0.0 83.711545 
+192 190 194 193 2 0.0 83.711545 
+194 192 199 195 2 35.26439 167.423085 
+195 197 198 196 2 35.26439 167.423085 
+199 194 201 200 2 0.0 83.711545 
+201 199 203 202 2 0.0 83.711545 
+203 201 216 204 2 35.26439 167.423085 
+204 208 206 205 2 0.0 83.711545 
+205 206 210 214 2 0.0 83.711545 
+205 208 212 214 2 0.0 83.711545 
+206 205 210 207 2 0.0 83.711545 
+206 205 208 212 2 0.0 83.711545 
+206 210 214 212 2 0.0 83.711545 
+208 205 212 209 2 0.0 83.711545 
+208 205 206 210 2 0.0 83.711545 
+208 212 214 210 2 0.0 83.711545 
+210 214 206 211 2 0.0 83.711545 
+212 214 208 213 2 0.0 83.711545 
+214 210 212 215 2 0.0 83.711545 
+216 203 218 217 2 0.0 83.711545 
+218 216 220 219 2 0.0 83.711545 
+220 218 225 221 2 35.26439 167.423085 
+225 220 227 226 2 0.0 83.711545 
+227 225 229 228 2 0.0 83.711545 
+229 227 242 230 2 35.26439 167.423085 
+233 232 235 234 2 0.0 83.711545 
+233 239 236 235 2 0.0 83.711545 
+235 238 237 236 2 0.0 83.711545 
+235 241 240 239 2 0.0 83.711545 
+242 229 244 243 2 0.0 83.711545 
+244 242 246 245 2 0.0 83.711545 
+246 244 259 247 2 35.26439 167.423085 
+250 249 252 251 2 0.0 83.711545 
+250 256 253 252 2 0.0 83.711545 
+252 255 254 253 2 0.0 83.711545 
+252 258 257 256 2 0.0 83.711545 
+259 246 261 260 2 0.0 83.711545 
+261 259 263 262 2 0.0 83.711545 
+263 261 276 264 2 35.26439 167.423085 
+267 266 269 268 2 0.0 83.711545 
+267 273 270 269 2 0.0 83.711545 
+269 272 271 270 2 0.0 83.711545 
+269 275 274 273 2 0.0 83.711545 
+276 263 278 277 2 0.0 83.711545 
+
+; Include Position restraint file
+; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000
+
+[ position_restraints ] 
+;  i funct       fcx        fcy        fcz
+   66    1       400        400          0 
+   88    1       400        400          0 
+   220   1       400        400          0 
+
+
+; Include water topology
+[ moleculetype ] 
+; molname	nrexcl
+SOL		2 
+
+[ atoms ] 
+;   nr   type  resnr residue  atom   cgnr     charge       mass
+1 OW_ 1 SOL OW 1 -0.579828 15.99940 
+2 H_ 1 SOL HW1 1 0.289914 1.00800 
+3 H_ 1 SOL HW2 1 0.289914 1.00800 
+
+[ settles ] 
+; OW	funct	doh	dhh
+1	1	0.1	0.16330 
+
+[ exclusions ] 
+1	2	3 
+2	1	3 
+3	1	2 
+
+
+; Include topology for ions
+[ moleculetype ] 
+; molname   nrexcl
+CU1         1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CU1+    1       CU1         CU       1      1        63.54600
+
+[ moleculetype ] 
+; molname   nrexcl
+CU          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CU2+    1       CU          CU       1      2        63.54600
+
+[ moleculetype ] 
+; molname   nrexcl
+ZN          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       ZN2+    1       ZN          ZN       1      2        65.37000
+
+[ moleculetype ] 
+; molname   nrexcl
+MG          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       MG2+    1       MG          MG       1      2        24.30500
+
+[ moleculetype ] 
+; molname   nrexcl
+CA          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CA2+    1       CA          CA       1      2        40.08000
+
+[ moleculetype ] 
+; molname   nrexcl
+NA          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1 NA+_ 1 NA NA 1 0.707107 22.9898 
+
+[ moleculetype ] 
+; molname   nrexcl
+CL          1 
+
+[ atoms ] 
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1 CL-_ 1 CL CL 1 -0.707107 35.45300 
+
+[ system ] 
+; Name
+Protein 
+
+[ molecules ] 
+; Compound        #mols
+Protein_chain_A     1 
+Protein_chain_B     1 
+
+POPC 142 
+PIP2 1 
+SOL 6596 
+NA 37 
+CL 40 
diff --git a/regtest/basic/rt-hrex-3/processed.top b/regtest/basic/rt-hrex-3/processed.top
new file mode 100644
index 0000000000000000000000000000000000000000..1e0224ab3df6ea4442a1730f50ced378e6820e92
--- /dev/null
+++ b/regtest/basic/rt-hrex-3/processed.top
@@ -0,0 +1,14797 @@
+;
+;	File 'protein.top' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a standalone topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+; Include forcefield parameters
+
+[ defaults ]
+; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
+  1		1		no		1.0	1.0
+
+[ atomtypes ]
+;name  at.num   mass      charge  ptype       c6           c12
+    O    8 	0.000      0.000     A  0.0022619536       1e-06
+   OM    8 	0.000      0.000     A  0.0022619536  7.4149321e-07
+   OA    8 	0.000      0.000     A  0.0022619536  1.505529e-06
+   OE    8 	0.000      0.000     A  0.0022619536    1.21e-06
+   OW    8 	0.000      0.000     A  0.0026173456  2.634129e-06
+    N    7 	0.000      0.000     A  0.0024364096  2.319529e-06
+   NT    7 	0.000      0.000     A  0.0024364096  5.0625e-06
+   NL    7 	0.000      0.000     A  0.0024364096  2.319529e-06
+   NR    7 	0.000      0.000     A  0.0024364096  3.389281e-06
+   NZ    7 	0.000      0.000     A  0.0024364096  2.319529e-06
+   NE    7 	0.000      0.000     A  0.0024364096  2.319529e-06
+    C    6 	0.000      0.000     A  0.0023406244  4.937284e-06
+  CH0    6 	0.000      0.000     A  0.0023970816  0.0002053489
+  CH1    6 	0.000      0.000     A  0.00606841  9.70225e-05
+  CH2    6 	0.000      0.000     A  0.0074684164  3.3965584e-05
+  CH3    6 	0.000      0.000     A  0.0096138025  2.6646244e-05
+  CH4    6 	0.000      0.000     A  0.01317904  3.4363044e-05
+ CH2r    6 	0.000      0.000     A  0.0073342096  2.8058209e-05
+  CR1    6 	0.000      0.000     A  0.0055130625  1.5116544e-05
+   HC    1 	0.000      0.000     A   8.464e-05  1.5129e-08
+    H    1 	0.000      0.000     A           0           0
+  DUM    0 	0.000      0.000     A           0           0
+    S   16  	0.000      0.000     A  0.0099840064  1.3075456e-05
+ CU1+   29  	0.000      0.000     A  0.0004182025  5.1251281e-09
+ CU2+   29  	0.000      0.000     A  0.0004182025  5.1251281e-09
+   FE   26  	0.000      0.000     A           0           0
+ ZN2+   30  	0.000      0.000     A  0.0004182025  9.4400656e-09
+ MG2+   12  	0.000      0.000     A  6.52864e-05  3.4082244e-09
+ CA2+   20  	0.000      0.000     A  0.00100489  4.9801249e-07
+    P   15  	0.000      0.000     A  0.01473796  2.2193521e-05
+   AR   18  	0.000      0.000     A  0.0062647225  9.847044e-06
+    F    9 	0.000      0.000     A  0.0011778624  7.6073284e-07
+   CL   17  	0.000      0.000     A  0.0087647044  1.5295921e-05
+   BR   35  	0.000      0.000     A  0.02765569  6.5480464e-05
+ CMet    6 	0.000      0.000     A  0.0088755241   1.936e-05
+ OMet    8 	0.000      0.000     A  0.0022619536  2.325625e-06
+  NA+   11  	0.000      0.000     A  7.2063121e-05  2.1025e-08
+  CL-   17  	0.000      0.000     A  0.01380625  0.0001069156
+ CChl    6 	0.000      0.000     A  0.0026308693  4.064256e-06
+CLChl   17  	0.000      0.000     A  0.0083066819  1.3764842e-05
+ HChl    1 	0.000      0.000     A  3.76996e-05  4.2999495e-09
+SDmso   16  	0.000      0.000     A  0.010561673  2.149806e-05
+CDmso    6 	0.000      0.000     A  0.0096138025  2.6646244e-05
+ODmso    8 	0.000      0.000     A  0.0022707131  7.5144626e-07
+ CCl4    6 	0.000      0.000     A  0.0026308693  7.5999462e-06
+CLCl4   17  	0.000      0.000     A  0.0076040144  1.2767758e-05
+ FTFE    9 	0.000      0.000     A  0.0011778624       1e-06
+ CTFE    6 	0.000      0.000     A  0.0023406244  3.374569e-06
+CHTFE    6 	0.000      0.000     A  0.0071048041  2.5775929e-05
+ OTFE    8 	0.000      0.000     A  0.0022619536  1.505529e-06
+CUrea    6 	0.000      0.000     A  0.0048868488  1.3589545e-05
+OUrea    8 	0.000      0.000     A  0.0023639044  1.5898688e-06
+NUrea    7 	0.000      0.000     A  0.0033527574  3.9509513e-06
+   SI   14  	0.000      0.000     A  0.01473796  2.2193521e-05
+ MNH3    0 	0.000      0.000     A  0.0           0.0
+   MW    0 	0.000      0.000     D  0.0           0.0
+
+[ nonbond_params ]
+; i    j func          c6           c12
+      OM        O  1  0.0022619536   8.611e-07
+      OA        O  1  0.0022619536  1.38651e-06
+      OA       OM  1  0.0022619536  2.258907e-06
+      OE        O  1  0.0022619536     1.1e-06
+      OE       OM  1  0.0022619536  9.4721e-07
+      OE       OA  1  0.0022619536  1.505529e-06
+      OW        O  1  0.0024331696  1.83399e-06
+      OW       OM  1  0.0024331696  2.987943e-06
+      OW       OA  1  0.0024331696  1.991421e-06
+      OW       OE  1  0.0024331696  1.991421e-06
+       N        O  1  0.0023475616  2.19559e-06
+       N       OM  1  0.0023475616  3.577063e-06
+       N       OA  1  0.0023475616  2.384061e-06
+       N       OE  1  0.0023475616  2.384061e-06
+       N       OW  1  0.0025252576  3.153489e-06
+      NT        O  1  0.0023475616  2.5425e-06
+      NT       OM  1  0.0023475616  4.14225e-06
+      NT       OA  1  0.0023475616  2.76075e-06
+      NT       OE  1  0.0023475616  2.76075e-06
+      NT       OW  1  0.0025252576  3.65175e-06
+      NT        N  1  0.0024364096  4.37175e-06
+      NL        O  1  0.0023475616  3.46684e-06
+      NL       OM  1  0.0023475616  9.412624e-06
+      NL       OA  1  0.0023475616  3.764436e-06
+      NL       OE  1  0.0023475616  3.764436e-06
+      NL       OW  1  0.0025252576  4.979364e-06
+      NL        N  1  0.0024364096  2.319529e-06
+      NL       NT  1  0.0024364096   6.903e-06
+      NR        O  1  0.0023475616  2.08033e-06
+      NR       OM  1  0.0023475616  3.389281e-06
+      NR       OA  1  0.0023475616  2.258907e-06
+      NR       OE  1  0.0023475616  2.258907e-06
+      NR       OW  1  0.0025252576  2.987943e-06
+      NR        N  1  0.0024364096  3.577063e-06
+      NR       NT  1  0.0024364096  4.14225e-06
+      NR       NL  1  0.0024364096  5.648188e-06
+      NZ        O  1  0.0023475616  2.42724e-06
+      NZ       OM  1  0.0023475616  6.590064e-06
+      NZ       OA  1  0.0023475616  2.635596e-06
+      NZ       OE  1  0.0023475616  2.635596e-06
+      NZ       OW  1  0.0025252576  3.486204e-06
+      NZ        N  1  0.0024364096  2.319529e-06
+      NZ       NT  1  0.0024364096   4.833e-06
+      NZ       NL  1  0.0024364096  2.319529e-06
+      NZ       NR  1  0.0024364096  3.954468e-06
+      NE        O  1  0.0023475616  2.24192e-06
+      NE       OM  1  0.0023475616  6.086912e-06
+      NE       OA  1  0.0023475616  2.434368e-06
+      NE       OE  1  0.0023475616  2.434368e-06
+      NE       OW  1  0.0025252576  3.220032e-06
+      NE        N  1  0.0024364096  2.319529e-06
+      NE       NT  1  0.0024364096   4.464e-06
+      NE       NL  1  0.0024364096  2.319529e-06
+      NE       NR  1  0.0024364096  3.652544e-06
+      NE       NZ  1  0.0024364096  2.319529e-06
+       C        O  1  0.0023009528   2.222e-06
+       C       OM  1  0.0023009528  1.9133642e-06
+       C       OA  1  0.0023009528  2.4442e-06
+       C       OE  1  0.0023009528  2.4442e-06
+       C       OW  1  0.0024751208  3.606306e-06
+       C        N  1  0.0023880368  3.384106e-06
+       C       NT  1  0.0023880368  3.384106e-06
+       C       NL  1  0.0023880368  3.384106e-06
+       C       NR  1  0.0023880368  3.384106e-06
+       C       NZ  1  0.0023880368  3.384106e-06
+       C       NE  1  0.0023880368  3.384106e-06
+     CH0        O  1  0.0023285376   1.433e-05
+     CH0       OM  1  0.0023285376  1.2339563e-05
+     CH0       OA  1  0.0023285376  1.5763e-05
+     CH0       OE  1  0.0023285376  1.5763e-05
+     CH0       OW  1  0.0025047936  2.325759e-05
+     CH0        N  1  0.0024166656  2.182459e-05
+     CH0       NT  1  0.0024166656  2.182459e-05
+     CH0       NL  1  0.0024166656  2.182459e-05
+     CH0       NR  1  0.0024166656  2.182459e-05
+     CH0       NZ  1  0.0024166656  2.182459e-05
+     CH0       NE  1  0.0024166656  2.182459e-05
+     CH0        C  1  0.0023686848  3.184126e-05
+     CH1        O  1  0.003704924    9.85e-06
+     CH1       OM  1  0.003704924  8.481835e-06
+     CH1       OA  1  0.003704924  1.0835e-05
+     CH1       OE  1  0.003704924  1.0835e-05
+     CH1       OW  1  0.003985364  1.598655e-05
+     CH1        N  1  0.003845144  1.500155e-05
+     CH1       NT  1  0.003845144  1.500155e-05
+     CH1       NL  1  0.003845144  1.500155e-05
+     CH1       NR  1  0.003845144  1.500155e-05
+     CH1       NZ  1  0.003845144  1.500155e-05
+     CH1       NE  1  0.003845144  1.500155e-05
+     CH1        C  1  0.003768802  2.18867e-05
+     CH1      CH0  1  0.003813984  0.0001411505
+     CH2        O  1  0.0041101352   5.828e-06
+     CH2       OM  1  0.0041101352  5.0184908e-06
+     CH2       OA  1  0.0041101352  6.4108e-06
+     CH2       OE  1  0.0041101352  6.4108e-06
+     CH2       OW  1  0.0044212472  9.458844e-06
+     CH2        N  1  0.0042656912  8.876044e-06
+     CH2       NT  1  0.0042656912  8.876044e-06
+     CH2       NL  1  0.0042656912  8.876044e-06
+     CH2       NR  1  0.0042656912  8.876044e-06
+     CH2       NZ  1  0.0042656912  8.876044e-06
+     CH2       NE  1  0.0042656912  8.876044e-06
+     CH2        C  1  0.0041809996  1.2949816e-05
+     CH2      CH0  1  0.0042311232  8.351524e-05
+     CH2      CH1  1  0.006732118  5.74058e-05
+     CH3        O  1  0.004663258   5.162e-06
+     CH3       OM  1  0.004663258  4.4449982e-06
+     CH3       OA  1  0.004663258  5.6782e-06
+     CH3       OE  1  0.004663258  5.6782e-06
+     CH3       OW  1  0.005016238  8.377926e-06
+     CH3        N  1  0.004839748  7.861726e-06
+     CH3       NT  1  0.004839748  7.861726e-06
+     CH3       NL  1  0.004839748  7.861726e-06
+     CH3       NR  1  0.004839748  7.861726e-06
+     CH3       NZ  1  0.004839748  7.861726e-06
+     CH3       NE  1  0.004839748  7.861726e-06
+     CH3        C  1  0.004743659  1.1469964e-05
+     CH3      CH0  1  0.004800528  7.397146e-05
+     CH3      CH1  1  0.007638095  5.08457e-05
+     CH3      CH2  1  0.008473481  3.0084136e-05
+     CH4        O  1  0.005459888   5.862e-06
+     CH4       OM  1  0.005459888  5.0477682e-06
+     CH4       OA  1  0.005459888  6.4482e-06
+     CH4       OE  1  0.005459888  6.4482e-06
+     CH4       OW  1  0.005873168  9.514026e-06
+     CH4        N  1  0.005666528  8.927826e-06
+     CH4       NT  1  0.005666528  8.927826e-06
+     CH4       NL  1  0.005666528  8.927826e-06
+     CH4       NR  1  0.005666528  8.927826e-06
+     CH4       NZ  1  0.005666528  8.927826e-06
+     CH4       NE  1  0.005666528  8.927826e-06
+     CH4        C  1  0.005554024  1.3025364e-05
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+       F        S  1  0.0034292544  3.1538752e-06
+       F     CU1+  1  0.000701844  2.76075e-07
+       F     CU2+  1  0.000701844  5.019657e-07
+       F       FE  1           0           0
+       F     ZN2+  1  0.000701844  1.1921532e-07
+       F     MG2+  1  0.0002773056  7.163226e-08
+       F     CA2+  1  0.001087944  8.658939e-07
+       F        P  1  0.004166448  5.780397e-06
+       F       AR  1  0.002716428  2.7369636e-06
+      CL        O  1  0.0044525672   3.911e-06
+      CL       OM  1  0.0044525672  3.3677621e-06
+      CL       OA  1  0.0044525672  4.798797e-06
+      CL       OE  1  0.0044525672  4.3021e-06
+      CL       OW  1  0.0047895992  6.347553e-06
+      CL        N  1  0.0046210832  7.599073e-06
+      CL       NT  1  0.0046210832  8.79975e-06
+      CL       NL  1  0.0046210832  1.1998948e-05
+      CL       NR  1  0.0046210832  7.200151e-06
+      CL       NZ  1  0.0046210832  8.400828e-06
+      CL       NE  1  0.0046210832  7.759424e-06
+      CL        C  1  0.0045293356  8.690242e-06
+      CL      CH0  1  0.0045836352  5.604463e-05
+      CL      CH1  1  0.007292998  3.852335e-05
+      CL      CH2  1  0.0080906404  2.2793308e-05
+      CL      CH3  1  0.009179441  2.0188582e-05
+      CL      CH4  1  0.010747576  2.2926282e-05
+      CL     CH2r  1  0.0080176168  2.0716567e-05
+      CL      CR1  1  0.006951285  1.5205968e-05
+      CL       HC  1  0.000861304  4.81053e-07
+      CL        H  1           0           0
+      CL      DUM  1           0           0
+      CL        S  1  0.0093545104  1.4142176e-05
+      CL     CU1+  1  0.001914529  8.79975e-07
+      CL     CU2+  1  0.001914529  1.5999901e-06
+      CL       FE  1           0           0
+      CL     ZN2+  1  0.001914529  3.7999276e-07
+      CL     MG2+  1  0.0007564496  2.2832418e-07
+      CL     CA2+  1  0.002967754  2.7599927e-06
+      CL        P  1  0.011365468  1.8424721e-05
+      CL       AR  1  0.007410023  1.2272718e-05
+      CL        F  1  0.0032130384  3.4111742e-06
+      BR        O  1  0.007909228   8.092e-06
+      BR       OM  1  0.007909228  6.9680212e-06
+      BR       OA  1  0.007909228  9.928884e-06
+      BR       OE  1  0.007909228  8.9012e-06
+      BR       OW  1  0.008507908  1.3133316e-05
+      BR        N  1  0.008208568  1.5722756e-05
+      BR       NT  1  0.008208568  1.8207e-05
+      BR       NL  1  0.008208568  2.4826256e-05
+      BR       NR  1  0.008208568  1.4897372e-05
+      BR       NZ  1  0.008208568  1.7381616e-05
+      BR       NE  1  0.008208568  1.6054528e-05
+      BR        C  1  0.008045594  1.7980424e-05
+      BR      CH0  1  0.008142048  0.00011595836
+      BR      CH1  1  0.01295477  7.97062e-05
+      BR      CH2  1  0.014371646  4.7160176e-05
+      BR      CH3  1  0.016305715  4.1770904e-05
+      BR      CH4  1  0.01909124  4.7435304e-05
+      BR     CH2r  1  0.014241932  4.2863324e-05
+      BR      CR1  1  0.012347775  3.1461696e-05
+      BR       HC  1  0.00152996  9.95316e-07
+      BR        H  1           0           0
+      BR      DUM  1           0           0
+      BR        S  1  0.016616696  2.9260672e-05
+      BR     CU1+  1  0.003400835  1.8207e-06
+      BR     CU2+  1  0.003400835  3.3104372e-06
+      BR       FE  1           0           0
+      BR     ZN2+  1  0.003400835  7.8621872e-07
+      BR     MG2+  1  0.001343704  4.7241096e-07
+      BR     CA2+  1  0.00527171  5.7105244e-06
+      BR        P  1  0.02018882  3.8121412e-05
+      BR       AR  1  0.013162645  2.5392696e-05
+      BR        F  1  0.005707416  7.0578424e-06
+      BR       CL  1  0.015569006  3.1647812e-05
+    CMet        O  1  0.0044806276     4.4e-06
+    CMet       OM  1  0.0044806276  3.78884e-06
+    CMet       OA  1  0.0044806276    4.84e-06
+    CMet       OE  1  0.0044806276    4.84e-06
+    CMet       OW  1  0.0048197836  7.1412e-06
+    CMet        N  1  0.0046502056  6.7012e-06
+    CMet       NT  1  0.0046502056  6.7012e-06
+    CMet       NL  1  0.0046502056  6.7012e-06
+    CMet       NR  1  0.0046502056  6.7012e-06
+    CMet       NZ  1  0.0046502056  6.7012e-06
+    CMet       NE  1  0.0046502056  6.7012e-06
+    CMet        C  1  0.0045578798  9.7768e-06
+    CMet      CH0  1  0.0046125216  6.3052e-05
+    CMet      CH1  1  0.007338959   4.334e-05
+    CMet      CH2  1  0.0081416282  2.56432e-05
+    CMet      CH3  1  0.0092372905  2.27128e-05
+    CMet      CH4  1  0.010815308  2.57928e-05
+    CMet     CH2r  1  0.0080681444  2.33068e-05
+    CMet      CR1  1  0.0069950925  1.71072e-05
+    CMet       HC  1  0.000866732   5.412e-07
+    CMet        H  1           0           0
+    CMet      DUM  1           0           0
+    CMet        S  1  0.0094134632  1.59104e-05
+    CMet     CU1+  1  0.0019265945  3.14996e-07
+    CMet     CU2+  1  0.0019265945  3.14996e-07
+    CMet       FE  1           0           0
+    CMet     ZN2+  1  0.0019265945  4.27504e-07
+    CMet     MG2+  1  0.0007612168  2.56872e-07
+    CMet     CA2+  1  0.002986457  3.10508e-06
+    CMet        P  1  0.011437094  2.07284e-05
+    CMet       AR  1  0.0074567215  1.38072e-05
+    CMet        F  1  0.0032332872  3.83768e-06
+    CMet       CL  1  0.0088199402  1.72084e-05
+    CMet       BR  1  0.015667123  3.56048e-05
+    OMet        O  1  0.0022619536  1.72325e-06
+    OMet       OM  1  0.0022619536  2.807525e-06
+    OMet       OA  1  0.0022619536  1.871175e-06
+    OMet       OE  1  0.0022619536  1.871175e-06
+    OMet       OW  1  0.0024331696  2.475075e-06
+    OMet        N  1  0.0023475616  2.963075e-06
+    OMet       NT  1  0.0023475616  3.43125e-06
+    OMet       NL  1  0.0023475616  4.6787e-06
+    OMet       NR  1  0.0023475616  2.807525e-06
+    OMet       NZ  1  0.0023475616  3.2757e-06
+    OMet       NE  1  0.0023475616  3.0256e-06
+    OMet        C  1  0.0023009528  3.38855e-06
+    OMet      CH0  1  0.0023285376  2.185325e-05
+    OMet      CH1  1  0.003704924  1.502125e-05
+    OMet      CH2  1  0.0041101352  8.8877e-06
+    OMet      CH3  1  0.004663258  7.87205e-06
+    OMet      CH4  1  0.005459888  8.93955e-06
+    OMet     CH2r  1  0.0040730384  8.077925e-06
+    OMet      CR1  1  0.00353133  5.9292e-06
+    OMet       HC  1  0.000437552  1.87575e-07
+    OMet        H  1           0           0
+    OMet      DUM  1           0           0
+    OMet        S  1  0.0047521952  5.5144e-06
+    OMet     CU1+  1  0.000972602  3.43125e-07
+    OMet     CU2+  1  0.000972602  6.238775e-07
+    OMet       FE  1           0           0
+    OMet     ZN2+  1  0.000972602  1.48169e-07
+    OMet     MG2+  1  0.0003842848  8.90295e-08
+    OMet     CA2+  1  0.001507652  1.0761925e-06
+    OMet        P  1  0.005773784  7.184275e-06
+    OMet       AR  1  0.003764374  4.78545e-06
+    OMet        F  1  0.0016322592  1.871175e-06
+    OMet       CL  1  0.0044525672  5.964275e-06
+    OMet       BR  1  0.007909228  1.23403e-05
+    OMet     CMet  1  0.0044806276    6.71e-06
+     NA+        O  1  0.00040373684  1.6385e-07
+     NA+       OM  1  0.00040373684  4.4486e-07
+     NA+       OA  1  0.00040373684  1.77915e-07
+     NA+       OE  1  0.00040373684  1.77915e-07
+     NA+       OW  1  0.00043429724  2.35335e-07
+     NA+        N  1  0.00041901704  2.20835e-07
+     NA+       NT  1  0.00041901704  2.20835e-07
+     NA+       NL  1  0.00041901704  2.20835e-07
+     NA+       NR  1  0.00041901704  2.66945e-07
+     NA+       NZ  1  0.00041901704  2.20835e-07
+     NA+       NE  1  0.00041901704  2.20835e-07
+     NA+        C  1  0.00041069782  3.2219e-07
+     NA+      CH0  1  0.00041562144  2.07785e-06
+     NA+      CH1  1  0.0006612931  1.42825e-06
+     NA+      CH2  1  0.00073361938  8.4506e-07
+     NA+      CH3  1  0.00083234645  7.4849e-07
+     NA+      CH4  1  0.0009745372  8.4999e-07
+     NA+     CH2r  1  0.00072699796  7.68065e-07
+     NA+      CR1  1  0.00063030825  5.6376e-07
+     NA+       HC  1  7.80988e-05  1.7835e-08
+     NA+        H  1           0           0
+     NA+      DUM  1           0           0
+     NA+        S  1  0.00084822088  5.2432e-07
+     NA+     CU1+  1  0.00017360005  1.038055e-08
+     NA+     CU2+  1  0.00017360005  1.038055e-08
+     NA+       FE  1           0           0
+     NA+     ZN2+  1  0.00017360005  1.40882e-08
+     NA+     MG2+  1  6.859112e-05  8.4651e-09
+     NA+     CA2+  1  0.0002691013  1.023265e-07
+     NA+        P  1  0.0010305646  6.83095e-07
+     NA+       AR  1  0.00067190435  4.5501e-07
+     NA+        F  1  0.00029134248  1.77915e-07
+     NA+       CL  1  0.00079474018  5.67095e-07
+     NA+       BR  1  0.0014117207  1.17334e-06
+     NA+     CMet  1  0.00079974869    6.38e-07
+     NA+     OMet  1  0.00040373684  2.21125e-07
+     CL-        O  1   0.0055883   1.034e-05
+     CL-       OM  1   0.0055883  8.903774e-06
+     CL-       OA  1   0.0055883  1.268718e-05
+     CL-       OE  1   0.0055883  1.1374e-05
+     CL-       OW  1   0.0060113  1.678182e-05
+     CL-        N  1   0.0057998  2.009062e-05
+     CL-       NT  1   0.0057998  2.3265e-05
+     CL-       NL  1   0.0057998  3.172312e-05
+     CL-       NR  1   0.0057998  1.903594e-05
+     CL-       NZ  1   0.0057998  2.221032e-05
+     CL-       NE  1   0.0057998  2.051456e-05
+     CL-        C  1  0.00568465  2.297548e-05
+     CL-      CH0  1   0.0057528  0.0001481722
+     CL-      CH1  1  0.00915325  0.000101849
+     CL-      CH2  1  0.01015435  6.026152e-05
+     CL-      CH3  1  0.011520875  5.337508e-05
+     CL-      CH4  1    0.013489  6.061308e-05
+     CL-     CH2r  1   0.0100627  5.477098e-05
+     CL-      CR1  1  0.008724375  4.020192e-05
+     CL-       HC  1    0.001081  1.27182e-06
+     CL-        H  1           0           0
+     CL-      DUM  1           0           0
+     CL-        S  1   0.0117406  3.738944e-05
+     CL-     CU1+  1  0.002402875  2.3265e-06
+     CL-     CU2+  1  0.002402875  4.230094e-06
+     CL-       FE  1           0           0
+     CL-     ZN2+  1  0.002402875  1.0046344e-06
+     CL-     MG2+  1   0.0009494  6.036492e-07
+     CL-     CA2+  1  0.00372475  7.296938e-06
+     CL-        P  1   0.0142645  4.871174e-05
+     CL-       AR  1  0.009300125  3.244692e-05
+     CL-        F  1   0.0040326  9.018548e-06
+     CL-       CL  1  0.01100035  4.043974e-05
+     CL-       BR  1  0.01954025  8.367128e-05
+     CL-     CMet  1  0.011069675  4.5496e-05
+     CL-     OMet  1   0.0055883  1.57685e-05
+     CL-      NA+  1  0.0009974575  1.4993e-06
+    CChl        O  1  0.0024394475   2.016e-06
+    CChl       OM  1  0.0024394475  1.7359776e-06
+    CChl       OA  1  0.0024394475  2.2176e-06
+    CChl       OE  1  0.0024394475  2.2176e-06
+    CChl       OW  1  0.0026240987  3.271968e-06
+    CChl        N  1  0.0025317731  3.070368e-06
+    CChl       NT  1  0.0025317731  3.070368e-06
+    CChl       NL  1  0.0025317731  3.070368e-06
+    CChl       NR  1  0.0025317731  3.070368e-06
+    CChl       NZ  1  0.0025317731  3.070368e-06
+    CChl       NE  1  0.0025317731  3.070368e-06
+    CChl        C  1  0.002481507  4.479552e-06
+    CChl      CH0  1  0.0025112563  2.888928e-05
+    CChl      CH1  1  0.0039956468  1.98576e-05
+    CChl      CH2  1  0.0044326546  1.1749248e-05
+    CChl      CH3  1  0.0050291806  1.0406592e-05
+    CChl      CH4  1  0.0058883216  1.1817792e-05
+    CChl     CH2r  1  0.0043926469  1.0678752e-05
+    CChl      CR1  1  0.003808431  7.838208e-06
+    CChl       HC  1  0.0004718864  2.47968e-07
+    CChl        H  1           0           0
+    CChl      DUM  1           0           0
+    CChl        S  1  0.0051250966  7.289856e-06
+    CChl     CU1+  1  0.0010489214  1.4432544e-07
+    CChl     CU2+  1  0.0010489214  1.4432544e-07
+    CChl       FE  1           0           0
+    CChl     ZN2+  1  0.0010489214  1.9587456e-07
+    CChl     MG2+  1  0.00041443936  1.1769408e-07
+    CChl     CA2+  1  0.0016259564  1.4226912e-06
+    CChl        P  1  0.0062268488  9.497376e-06
+    CChl       AR  1  0.0040597618  6.326208e-06
+    CChl        F  1  0.0017603414  1.7583552e-06
+    CChl       CL  1  0.004801957  7.884576e-06
+    CChl       BR  1  0.0085298596  1.6313472e-05
+    CChl     CMet  1  0.0048322193  8.8704e-06
+    CChl     OMet  1  0.0024394475  3.0744e-06
+    CChl      NA+  1  0.00043541779  2.9232e-07
+    CChl      CL-  1  0.00602681  2.084544e-05
+   CLChl        O  1  0.004334666  3.7101e-06
+   CLChl       OM  1  0.004334666  3.1947671e-06
+   CLChl       OA  1  0.004334666  4.08111e-06
+   CLChl       OE  1  0.004334666  4.08111e-06
+   CLChl       OW  1  0.0046627736  6.0214923e-06
+   CLChl        N  1  0.0044987198  5.6504823e-06
+   CLChl       NT  1  0.0044987198  5.6504823e-06
+   CLChl       NL  1  0.0044987198  5.6504823e-06
+   CLChl       NR  1  0.0044987198  5.6504823e-06
+   CLChl       NZ  1  0.0044987198  5.6504823e-06
+   CLChl       NE  1  0.0044987198  5.6504823e-06
+   CLChl        C  1  0.0044094016  8.2438422e-06
+   CLChl      CH0  1  0.0044622634  5.3165733e-05
+   CLChl      CH1  1  0.0070998839  3.6544485e-05
+   CLChl      CH2  1  0.0078764052  2.1622463e-05
+   CLChl      CH3  1  0.0089363751  1.9151536e-05
+   CLChl      CH4  1  0.010462987  2.1748606e-05
+   CLChl     CH2r  1  0.0078053152  1.96524e-05
+   CLChl      CR1  1  0.0067672192  1.4424869e-05
+   CLChl       HC  1  0.0008384972  4.563423e-07
+   CLChl        H  1           0           0
+   CLChl      DUM  1           0           0
+   CLChl        S  1  0.0091068087  1.3415722e-05
+   CLChl     CU1+  1  0.0018638335  2.6560606e-07
+   CLChl     CU2+  1  0.0018638335  2.6560606e-07
+   CLChl       FE  1           0           0
+   CLChl     ZN2+  1  0.0018638335  3.6047332e-07
+   CLChl     MG2+  1  0.00073641928  2.1659564e-07
+   CLChl     CA2+  1  0.0028891697  2.6182176e-06
+   CLChl        P  1  0.011064517  1.7478281e-05
+   CLChl       AR  1  0.0072138101  1.1642294e-05
+   CLChl        F  1  0.0031279591  3.2359492e-06
+   CLChl       CL  1  0.0085326204  1.4510201e-05
+   CLChl       BR  1  0.015156748  3.0022129e-05
+   CLChl     CMet  1  0.0085863936  1.632444e-05
+   CLChl     OMet  1  0.004334666  5.6579025e-06
+   CLChl      NA+  1  0.00077369595  5.379645e-07
+   CLChl      CL-  1  0.010709067  3.8362434e-05
+   CLChl     CChl  1  0.0046754     7.4813e-06
+    HChl        O  1  0.0002920184  6.5574e-08
+    HChl       OM  1  0.0002920184  5.6465771e-08
+    HChl       OA  1  0.0002920184  7.21314e-08
+    HChl       OE  1  0.0002920184  7.21314e-08
+    HChl       OW  1  0.0003141224  1.064266e-07
+    HChl        N  1  0.0003030704  9.9869202e-08
+    HChl       NT  1  0.0003030704  9.9869202e-08
+    HChl       NL  1  0.0003030704  9.9869202e-08
+    HChl       NR  1  0.0003030704  9.9869202e-08
+    HChl       NZ  1  0.0003030704  9.9869202e-08
+    HChl       NE  1  0.0003030704  9.9869202e-08
+    HChl        C  1  0.0002970532  1.4570543e-07
+    HChl      CH0  1  0.0003006144  9.3967542e-07
+    HChl      CH1  1  0.000478306  6.459039e-07
+    HChl      CH2  1  0.0005306188  3.8216527e-07
+    HChl      CH3  1  0.000602027  3.3849299e-07
+    HChl      CH4  1  0.000704872  3.8439479e-07
+    HChl     CH2r  1  0.0005258296  3.4734548e-07
+    HChl      CR1  1  0.000455895  2.5495171e-07
+    HChl       HC  1  5.6488e-05  8.065602e-09
+    HChl        H  1           0           0
+    HChl      DUM  1           0           0
+    HChl        S  1  0.0006135088  2.3711558e-07
+    HChl     CU1+  1  0.000125563  4.6944427e-09
+    HChl     CU2+  1  0.000125563  4.6944427e-09
+    HChl       FE  1           0           0
+    HChl     ZN2+  1  0.000125563  6.3711698e-09
+    HChl     MG2+  1  4.96112e-05  3.8282101e-09
+    HChl     CA2+  1  0.000194638  4.6275572e-08
+    HChl        P  1  0.000745396  3.0891911e-07
+    HChl       AR  1  0.000485981  2.0577121e-07
+    HChl        F  1  0.0002107248  5.7193643e-08
+    HChl       CL  1  0.0005748268  2.5645991e-07
+    HChl       BR  1  0.001021082  5.3062481e-07
+    HChl     CMet  1  0.0005784494  2.885256e-07
+    HChl     OMet  1  0.0002920184  1.0000035e-07
+    HChl      NA+  1  5.212246e-05  9.50823e-09
+    HChl      CL-  1  0.00072145  6.7803516e-07
+    HChl     CChl  1  0.0003622     0.1745e-06
+    HChl    CLChl  1  0.0006493     0.3266e-06
+   SDmso        O  1  0.0048877412  4.6366e-06
+   SDmso       OM  1  0.0048877412  3.9925763e-06
+   SDmso       OA  1  0.0048877412  5.10026e-06
+   SDmso       OE  1  0.0048877412  5.10026e-06
+   SDmso       OW  1  0.0052577132  7.5252018e-06
+   SDmso        N  1  0.0050727272  7.0615418e-06
+   SDmso       NT  1  0.0050727272  7.0615418e-06
+   SDmso       NL  1  0.0050727272  7.0615418e-06
+   SDmso       NR  1  0.0050727272  7.0615418e-06
+   SDmso       NZ  1  0.0050727272  7.0615418e-06
+   SDmso       NE  1  0.0050727272  7.0615418e-06
+   SDmso        C  1  0.0049720126  1.0302525e-05
+   SDmso      CH0  1  0.0050316192  6.6442478e-05
+   SDmso      CH1  1  0.008005783  4.567051e-05
+   SDmso      CH2  1  0.0088813834  2.7022105e-05
+   SDmso      CH3  1  0.010076599  2.3934129e-05
+   SDmso      CH4  1  0.011797996  2.7179749e-05
+   SDmso     CH2r  1  0.0088012228  2.456007e-05
+   SDmso      CR1  1  0.0076306725  1.8027101e-05
+   SDmso       HC  1  0.000945484  5.703018e-07
+   SDmso        H  1           0           0
+   SDmso      DUM  1           0           0
+   SDmso        S  1  0.010268778  1.6765946e-05
+   SDmso     CU1+  1  0.0021016465  3.3193419e-07
+   SDmso     CU2+  1  0.0021016465  3.3193419e-07
+   SDmso       FE  1           0           0
+   SDmso     ZN2+  1  0.0021016465  4.5049206e-07
+   SDmso     MG2+  1  0.0008303816  2.7068471e-07
+   SDmso     CA2+  1  0.003257809  3.2720486e-06
+   SDmso        P  1  0.012476278  2.1843023e-05
+   SDmso       AR  1  0.0081342455  1.4549651e-05
+   SDmso        F  1  0.0035270664  4.0440425e-06
+   SDmso       CL  1  0.0096213274  1.8133743e-05
+   SDmso       BR  1  0.017090651  3.7519367e-05
+   SDmso     CMet  1  0.0096819617  2.040104e-05
+   SDmso     OMet  1  0.0048877412  7.070815e-06
+   SDmso      NA+  1  0.00087241453  6.72307e-07
+   SDmso      CL-  1  0.012075475  4.7942444e-05
+   SDmso     CChl  1  0.0052712788  9.3473856e-06
+   SDmso    CLChl  1  0.0093665606  1.720225e-05
+   SDmso     HChl  1  0.0006310078  3.0404041e-07
+   CDmso        O  1  0.004663258   5.162e-06
+   CDmso       OM  1  0.004663258  4.4449982e-06
+   CDmso       OA  1  0.004663258  5.6782e-06
+   CDmso       OE  1  0.004663258  5.6782e-06
+   CDmso       OW  1  0.005016238  8.377926e-06
+   CDmso        N  1  0.004839748  7.861726e-06
+   CDmso       NT  1  0.004839748  7.861726e-06
+   CDmso       NL  1  0.004839748  7.861726e-06
+   CDmso       NR  1  0.004839748  7.861726e-06
+   CDmso       NZ  1  0.004839748  7.861726e-06
+   CDmso       NE  1  0.004839748  7.861726e-06
+   CDmso        C  1  0.004743659  1.1469964e-05
+   CDmso      CH0  1  0.004800528  7.397146e-05
+   CDmso      CH1  1  0.007638095  5.08457e-05
+   CDmso      CH2  1  0.008473481  3.0084136e-05
+   CDmso      CH3  1  0.0096138025  2.6646244e-05
+   CDmso      CH4  1  0.01125614  3.0259644e-05
+   CDmso     CH2r  1  0.008397002  2.7343114e-05
+   CDmso      CR1  1  0.0072802125  2.0069856e-05
+   CDmso       HC  1  0.00090206  6.34926e-07
+   CDmso        H  1           0           0
+   CDmso      DUM  1           0           0
+   CDmso        S  1  0.009797156  1.8665792e-05
+   CDmso     CU1+  1  0.0020051225  3.6954758e-07
+   CDmso     CU2+  1  0.0020051225  3.6954758e-07
+   CDmso       FE  1           0           0
+   CDmso     ZN2+  1  0.0020051225  5.0153992e-07
+   CDmso     MG2+  1  0.000792244  3.0135756e-07
+   CDmso     CA2+  1  0.003108185  3.6428234e-06
+   CDmso        P  1  0.01190327  2.4318182e-05
+   CDmso       AR  1  0.0077606575  1.6198356e-05
+   CDmso        F  1  0.003365076  4.5022964e-06
+   CDmso       CL  1  0.009179441  2.0188582e-05
+   CDmso       BR  1  0.016305715  4.1770904e-05
+   CDmso     CMet  1  0.0092372905  2.27128e-05
+   CDmso     OMet  1  0.004663258  7.87205e-06
+   CDmso      NA+  1  0.00083234645  7.4849e-07
+   CDmso      CL-  1  0.011520875  5.337508e-05
+   CDmso     CChl  1  0.0050291806  1.0406592e-05
+   CDmso    CLChl  1  0.0089363751  1.9151536e-05
+   CDmso     HChl  1  0.000602027  3.3849299e-07
+   CDmso    SDmso  1  0.010076599  2.3934129e-05
+   ODmso        O  1  0.0022663291  8.6686e-07
+   ODmso       OM  1  0.0022663291  7.4645315e-07
+   ODmso       OA  1  0.0022663291  1.380375e-06
+   ODmso       OE  1  0.0022663291  9.53546e-07
+   ODmso       OW  1  0.0024378763  1.825875e-06
+   ODmso        N  1  0.0023521027  2.185875e-06
+   ODmso       NT  1  0.0023521027  2.53125e-06
+   ODmso       NL  1  0.0023521027  3.4515e-06
+   ODmso       NR  1  0.0023521027  2.071125e-06
+   ODmso       NZ  1  0.0023521027  2.4165e-06
+   ODmso       NE  1  0.0023521027   2.232e-06
+   ODmso        C  1  0.0023054038  1.9261629e-06
+   ODmso      CH0  1  0.0023330419  1.2422104e-05
+   ODmso      CH1  1  0.0037120908  8.538571e-06
+   ODmso      CH2  1  0.0041180858  5.0520601e-06
+   ODmso      CH3  1  0.0046722786  4.4747313e-06
+   ODmso      CH4  1  0.0054704496  5.0815333e-06
+   ODmso     CH2r  1  0.0040809173  4.5917574e-06
+   ODmso      CR1  1  0.003538161  3.3703517e-06
+   ODmso       HC  1  0.0004383984  1.0662378e-07
+   ODmso        H  1           0           0
+   ODmso      DUM  1           0           0
+   ODmso        S  1  0.0047613878  3.1345658e-06
+   ODmso     CU1+  1  0.0009744834  2.53125e-07
+   ODmso     CU2+  1  0.0009744834  4.602375e-07
+   ODmso       FE  1           0           0
+   ODmso     ZN2+  1  0.0009744834  1.09305e-07
+   ODmso     MG2+  1  0.00038502816  6.56775e-08
+   ODmso     CA2+  1  0.0015105684  7.939125e-07
+   ODmso        P  1  0.0057849528  5.299875e-06
+   ODmso       AR  1  0.0037716558  2.7202067e-06
+   ODmso        F  1  0.0016354166  7.5607529e-07
+   ODmso       CL  1  0.0044611802  3.3902895e-06
+   ODmso       BR  1  0.0079245276  7.0146311e-06
+   ODmso     CMet  1  0.0044892949  3.814184e-06
+   ODmso     OMet  1  0.0022663291  1.715625e-06
+   ODmso      NA+  1  0.00040451783  1.63125e-07
+   ODmso      CL-  1  0.00559911  8.9633324e-06
+   ODmso     CChl  1  0.0024441664  1.7475898e-06
+   ODmso    CLChl  1  0.0043430509  3.2161373e-06
+   ODmso     HChl  1  0.00029258328  5.6843478e-08
+   ODmso    SDmso  1  0.004897196  4.0192831e-06
+   ODmso    CDmso  1  0.0046722786  4.4747313e-06
+    CCl4        O  1  0.0024394475  2.7568e-06
+    CCl4       OM  1  0.0024394475  2.3738805e-06
+    CCl4       OA  1  0.0024394475  3.03248e-06
+    CCl4       OE  1  0.0024394475  3.03248e-06
+    CCl4       OW  1  0.0026240987  4.4742864e-06
+    CCl4        N  1  0.0025317731  4.1986064e-06
+    CCl4       NT  1  0.0025317731  4.1986064e-06
+    CCl4       NL  1  0.0025317731  4.1986064e-06
+    CCl4       NR  1  0.0025317731  4.1986064e-06
+    CCl4       NZ  1  0.0025317731  4.1986064e-06
+    CCl4       NE  1  0.0025317731  4.1986064e-06
+    CCl4        C  1  0.002481507  6.1256096e-06
+    CCl4      CH0  1  0.0025112563  3.9504944e-05
+    CCl4      CH1  1  0.0039956468  2.715448e-05
+    CCl4      CH2  1  0.0044326546  1.606663e-05
+    CCl4      CH3  1  0.0050291806  1.4230602e-05
+    CCl4      CH4  1  0.0058883216  1.6160362e-05
+    CCl4     CH2r  1  0.0043926469  1.460277e-05
+    CCl4      CR1  1  0.003808431  1.0718438e-05
+    CCl4       HC  1  0.0004718864  3.390864e-07
+    CCl4        H  1           0           0
+    CCl4      DUM  1           0           0
+    CCl4        S  1  0.0051250966  9.9685888e-06
+    CCl4     CU1+  1  0.0010489214  1.9735931e-07
+    CCl4     CU2+  1  0.0010489214  1.9735931e-07
+    CCl4       FE  1           0           0
+    CCl4     ZN2+  1  0.0010489214  2.6785069e-07
+    CCl4     MG2+  1  0.00041443936  1.6094198e-07
+    CCl4     CA2+  1  0.0016259564  1.9454738e-06
+    CCl4        P  1  0.0062268488  1.2987285e-05
+    CCl4       AR  1  0.0040597618  8.6508384e-06
+    CCl4        F  1  0.0017603414  2.404481e-06
+    CCl4       CL  1  0.004801957  1.0781845e-05
+    CCl4       BR  1  0.0085298596  2.2308026e-05
+    CCl4     CMet  1  0.0048322193  1.212992e-05
+    CCl4     OMet  1  0.0024394475  4.20412e-06
+    CCl4      NA+  1  0.00043541779  3.99736e-07
+    CCl4      CL-  1  0.00602681  2.8505312e-05
+    CCl4     CChl  1  0.0026308693  5.5577088e-06
+    CCl4    CLChl  1  0.0046748042  1.0228004e-05
+    CCl4     HChl  1  0.00031493288  1.807744e-07
+    CCl4    SDmso  1  0.0052712788  1.2782179e-05
+    CCl4    CDmso  1  0.0050291806  1.4230602e-05
+    CCl4    ODmso  1  0.0024441664  2.3897596e-06
+   CLCl4        O  1  0.0041472796  3.5732e-06
+   CLCl4       OM  1  0.0041472796  3.0768825e-06
+   CLCl4       OA  1  0.0041472796  3.93052e-06
+   CLCl4       OE  1  0.0041472796  3.93052e-06
+   CLCl4       OW  1  0.0044612032  5.7993036e-06
+   CLCl4        N  1  0.0043042414  5.4419836e-06
+   CLCl4       NT  1  0.0043042414  5.4419836e-06
+   CLCl4       NL  1  0.0043042414  5.4419836e-06
+   CLCl4       NR  1  0.0043042414  5.4419836e-06
+   CLCl4       NZ  1  0.0043042414  5.4419836e-06
+   CLCl4       NE  1  0.0043042414  5.4419836e-06
+   CLCl4        C  1  0.0042187844  7.9396504e-06
+   CLCl4      CH0  1  0.004269361  5.1203956e-05
+   CLCl4      CH1  1  0.0067929579  3.519602e-05
+   CLCl4      CH2  1  0.0075359104  2.082461e-05
+   CLCl4      CH3  1  0.008550058  1.8444858e-05
+   CLCl4      CH4  1  0.010010675  2.0946098e-05
+   CLCl4     CH2r  1  0.0074678936  1.892724e-05
+   CLCl4      CR1  1  0.0064746742  1.3892602e-05
+   CLCl4       HC  1  0.0008022492  4.395036e-07
+   CLCl4        H  1           0           0
+   CLCl4      DUM  1           0           0
+   CLCl4        S  1  0.0087131239  1.2920691e-05
+   CLCl4     CU1+  1  0.0017832604  2.5580539e-07
+   CLCl4     CU2+  1  0.0017832604  2.5580539e-07
+   CLCl4       FE  1           0           0
+   CLCl4     ZN2+  1  0.0017832604  3.4717211e-07
+   CLCl4     MG2+  1  0.00070458408  2.0860342e-07
+   CLCl4     CA2+  1  0.0027642717  2.5216072e-06
+   CLCl4        P  1  0.010586201  1.6833345e-05
+   CLCl4       AR  1  0.0069019592  1.1212702e-05
+   CLCl4        F  1  0.0029927383  3.116545e-06
+   CLCl4       CL  1  0.0081637576  1.3974785e-05
+   CLCl4       BR  1  0.014501526  2.8914334e-05
+   CLCl4     CMet  1  0.0082152062  1.572208e-05
+   CLCl4     OMet  1  0.0041472796  5.44913e-06
+   CLCl4      NA+  1  0.00074024929  5.18114e-07
+   CLCl4      CL-  1  0.010246117  3.6946888e-05
+   CLCl4     CChl  1  0.0044727137  7.2035712e-06
+   CLCl4    CLChl  1  0.0079475863  1.3256929e-05
+   CLCl4     HChl  1  0.00053541414  2.3430902e-07
+   CLCl4    SDmso  1  0.0089616468  1.6567499e-05
+   CLCl4    CDmso  1  0.008550058  1.8444858e-05
+   CLCl4    ODmso  1  0.0041553021  3.0974642e-06
+   CLCl4     CCl4  1  0.0044727137  9.8505978e-06
+    FTFE        O  1  0.0016322592       1e-06
+    FTFE       OM  1  0.0016322592   8.611e-07
+    FTFE       OA  1  0.0016322592   1.227e-06
+    FTFE       OE  1  0.0016322592     1.1e-06
+    FTFE       OW  1  0.0017558112   1.623e-06
+    FTFE        N  1  0.0016940352   1.943e-06
+    FTFE       NT  1  0.0016940352    2.25e-06
+    FTFE       NL  1  0.0016940352   3.068e-06
+    FTFE       NR  1  0.0016940352   1.841e-06
+    FTFE       NZ  1  0.0016940352   2.148e-06
+    FTFE       NE  1  0.0016940352   1.984e-06
+    FTFE        C  1  0.0016604016   2.222e-06
+    FTFE      CH0  1  0.0016803072   1.433e-05
+    FTFE      CH1  1  0.002673528    9.85e-06
+    FTFE      CH2  1  0.0029659344   5.828e-06
+    FTFE      CH3  1  0.003365076   5.162e-06
+    FTFE      CH4  1  0.003939936   5.862e-06
+    FTFE     CH2r  1  0.0029391648   5.297e-06
+    FTFE      CR1  1  0.00254826   3.888e-06
+    FTFE       HC  1  0.000315744    1.23e-07
+    FTFE        H  1           0           0
+    FTFE      DUM  1           0           0
+    FTFE        S  1  0.0034292544   3.616e-06
+    FTFE     CU1+  1  0.000701844    2.25e-07
+    FTFE     CU2+  1  0.000701844   4.091e-07
+    FTFE       FE  1           0           0
+    FTFE     ZN2+  1  0.000701844   9.716e-08
+    FTFE     MG2+  1  0.0002773056   5.838e-08
+    FTFE     CA2+  1  0.001087944   7.057e-07
+    FTFE        P  1  0.004166448   4.711e-06
+    FTFE       AR  1  0.002716428   3.138e-06
+    FTFE        F  1  0.0011778624   8.722e-07
+    FTFE       CL  1  0.0032130384   3.911e-06
+    FTFE       BR  1  0.005707416   8.092e-06
+    FTFE     CMet  1  0.0032332872     4.4e-06
+    FTFE     OMet  1  0.0016322592   1.525e-06
+    FTFE      NA+  1  0.00029134248    1.45e-07
+    FTFE      CL-  1   0.0040326   1.034e-05
+    FTFE     CChl  1  0.0017603414   2.016e-06
+    FTFE    CLChl  1  0.0031279591  3.7101e-06
+    FTFE     HChl  1  0.0002107248  6.5574e-08
+    FTFE    SDmso  1  0.0035270664  4.6366e-06
+    FTFE    CDmso  1  0.003365076   5.162e-06
+    FTFE    ODmso  1  0.0016354166  8.6686e-07
+    FTFE     CCl4  1  0.0017603414  2.7568e-06
+    FTFE    CLCl4  1  0.0029927383  3.5732e-06
+    CTFE        O  1  0.0023009528   1.837e-06
+    CTFE       OM  1  0.0023009528  1.5818407e-06
+    CTFE       OA  1  0.0023009528  2.0207e-06
+    CTFE       OE  1  0.0023009528  2.0207e-06
+    CTFE       OW  1  0.0024751208  2.981451e-06
+    CTFE        N  1  0.0023880368  2.797751e-06
+    CTFE       NT  1  0.0023880368  2.797751e-06
+    CTFE       NL  1  0.0023880368  2.797751e-06
+    CTFE       NR  1  0.0023880368  2.797751e-06
+    CTFE       NZ  1  0.0023880368  2.797751e-06
+    CTFE       NE  1  0.0023880368  2.797751e-06
+    CTFE        C  1  0.0023406244  4.081814e-06
+    CTFE      CH0  1  0.0023686848  2.632421e-05
+    CTFE      CH1  1  0.003768802  1.809445e-05
+    CTFE      CH2  1  0.0041809996  1.0706036e-05
+    CTFE      CH3  1  0.004743659  9.482594e-06
+    CTFE      CH4  1  0.005554024  1.0768494e-05
+    CTFE     CH2r  1  0.0041432632  9.730589e-06
+    CTFE      CR1  1  0.003592215  7.142256e-06
+    CTFE       HC  1  0.000445096  2.25951e-07
+    CTFE        H  1           0           0
+    CTFE      DUM  1           0           0
+    CTFE        S  1  0.0048341296  6.642592e-06
+    CTFE     CU1+  1  0.000989371  1.3151083e-07
+    CTFE     CU2+  1  0.000989371  1.3151083e-07
+    CTFE       FE  1           0           0
+    CTFE     ZN2+  1  0.000989371  1.7848292e-07
+    CTFE     MG2+  1  0.0003909104  1.0724406e-07
+    CTFE     CA2+  1  0.001533646  1.2963709e-06
+    CTFE        P  1  0.005873332  8.654107e-06
+    CTFE       AR  1  0.003829277  5.764506e-06
+    CTFE        F  1  0.0016604016  1.6022314e-06
+    CTFE       CL  1  0.0045293356  7.184507e-06
+    CTFE       BR  1  0.008045594  1.4865004e-05
+    CTFE     CMet  1  0.0045578798  8.0828e-06
+    CTFE     OMet  1  0.0023009528  2.801425e-06
+    CTFE      NA+  1  0.00041069782  2.66365e-07
+    CTFE      CL-  1  0.00568465  1.899458e-05
+    CTFE     CChl  1  0.002481507  3.703392e-06
+    CTFE    CLChl  1  0.0044094016  6.8154537e-06
+    CTFE     HChl  1  0.0002970532  1.2045944e-07
+    CTFE    SDmso  1  0.0049720126  8.5174342e-06
+    CTFE    CDmso  1  0.004743659  9.482594e-06
+    CTFE    ODmso  1  0.0023054038  1.5924218e-06
+    CTFE     CCl4  1  0.002481507  5.0642416e-06
+    CTFE    CLCl4  1  0.0042187844  6.5639684e-06
+    CTFE     FTFE  1  0.0016604016   1.837e-06
+   CHTFE        O  1  0.0040088324   5.077e-06
+   CHTFE       OM  1  0.0040088324  4.3718047e-06
+   CHTFE       OA  1  0.0040088324  5.5847e-06
+   CHTFE       OE  1  0.0040088324  5.5847e-06
+   CHTFE       OW  1  0.0043122764  8.239971e-06
+   CHTFE        N  1  0.0041605544  7.732271e-06
+   CHTFE       NT  1  0.0041605544  7.732271e-06
+   CHTFE       NL  1  0.0041605544  7.732271e-06
+   CHTFE       NR  1  0.0041605544  7.732271e-06
+   CHTFE       NZ  1  0.0041605544  7.732271e-06
+   CHTFE       NE  1  0.0041605544  7.732271e-06
+   CHTFE        C  1  0.0040779502  1.1281094e-05
+   CHTFE      CH0  1  0.0041268384  7.275341e-05
+   CHTFE      CH1  1  0.006566191  5.000845e-05
+   CHTFE      CH2  1  0.0072843418  2.9588756e-05
+   CHTFE      CH3  1  0.0082646345  2.6207474e-05
+   CHTFE      CH4  1  0.009676492  2.9761374e-05
+   CHTFE     CH2r  1  0.0072185956  2.6892869e-05
+   CHTFE      CR1  1  0.0062585325  1.9739376e-05
+   CHTFE       HC  1  0.000775468  6.24471e-07
+   CHTFE        H  1           0           0
+   CHTFE      DUM  1           0           0
+   CHTFE        S  1  0.0084222568  1.8358432e-05
+   CHTFE     CU1+  1  0.0017237305  3.6346243e-07
+   CHTFE     CU2+  1  0.0017237305  3.6346243e-07
+   CHTFE       FE  1           0           0
+   CHTFE     ZN2+  1  0.0017237305  4.9328132e-07
+   CHTFE     MG2+  1  0.0006810632  2.9639526e-07
+   CHTFE     CA2+  1  0.002671993  3.5828389e-06
+   CHTFE        P  1  0.010232806  2.3917747e-05
+   CHTFE       AR  1  0.0066715535  1.5931626e-05
+   CHTFE        F  1  0.0028928328  4.4281594e-06
+   CHTFE       CL  1  0.0078912298  1.9856147e-05
+   CHTFE       BR  1  0.014017427  4.1083084e-05
+   CHTFE     CMet  1  0.0079409609  2.23388e-05
+   CHTFE     OMet  1  0.0040088324  7.742425e-06
+   CHTFE      NA+  1  0.00071553781  7.36165e-07
+   CHTFE      CL-  1  0.009904075  5.249618e-05
+   CHTFE     CChl  1  0.0043234027  1.0235232e-05
+   CHTFE    CLChl  1  0.0076822749  1.8836178e-05
+   CHTFE     HChl  1  0.0005175406  3.329192e-07
+   CHTFE    SDmso  1  0.0086624833  2.3540018e-05
+   CHTFE    CDmso  1  0.0082646345  2.6207474e-05
+   CHTFE    ODmso  1  0.0040165871  4.4010482e-06
+   CHTFE     CCl4  1  0.0043234027  1.3996274e-05
+   CHTFE    CLCl4  1  0.0073501723  1.8141136e-05
+   CHTFE     FTFE  1  0.0028928328   5.077e-06
+   CHTFE     CTFE  1  0.0040779502  9.326449e-06
+    OTFE        O  1  0.0022619536   1.227e-06
+    OTFE       OM  1  0.0022619536  1.0565697e-06
+    OTFE       OA  1  0.0022619536  1.505529e-06
+    OTFE       OE  1  0.0022619536  1.3497e-06
+    OTFE       OW  1  0.0024331696  1.991421e-06
+    OTFE        N  1  0.0023475616  1.868721e-06
+    OTFE       NT  1  0.0023475616  2.76075e-06
+    OTFE       NL  1  0.0023475616  1.868721e-06
+    OTFE       NR  1  0.0023475616  2.258907e-06
+    OTFE       NZ  1  0.0023475616  1.868721e-06
+    OTFE       NE  1  0.0023475616  1.868721e-06
+    OTFE        C  1  0.0023009528  2.726394e-06
+    OTFE      CH0  1  0.0023285376  1.758291e-05
+    OTFE      CH1  1  0.003704924  1.208595e-05
+    OTFE      CH2  1  0.0041101352  7.150956e-06
+    OTFE      CH3  1  0.004663258  6.333774e-06
+    OTFE      CH4  1  0.005459888  7.192674e-06
+    OTFE     CH2r  1  0.0040730384  6.499419e-06
+    OTFE      CR1  1  0.00353133  4.770576e-06
+    OTFE       HC  1  0.000437552  1.50921e-07
+    OTFE        H  1           0           0
+    OTFE      DUM  1           0           0
+    OTFE        S  1  0.0047521952  4.436832e-06
+    OTFE     CU1+  1  0.000972602  8.784093e-08
+    OTFE     CU2+  1  0.000972602  8.784093e-08
+    OTFE       FE  1           0           0
+    OTFE     ZN2+  1  0.000972602  1.1921532e-07
+    OTFE     MG2+  1  0.0003842848  7.163226e-08
+    OTFE     CA2+  1  0.001507652  8.658939e-07
+    OTFE        P  1  0.005773784  5.780397e-06
+    OTFE       AR  1  0.003764374  3.850326e-06
+    OTFE        F  1  0.0016322592  1.0701894e-06
+    OTFE       CL  1  0.0044525672  4.798797e-06
+    OTFE       BR  1  0.007909228  9.928884e-06
+    OTFE     CMet  1  0.0044806276  5.3988e-06
+    OTFE     OMet  1  0.0022619536  1.871175e-06
+    OTFE      NA+  1  0.00040373684  1.77915e-07
+    OTFE      CL-  1   0.0055883  1.268718e-05
+    OTFE     CChl  1  0.0024394475  2.473632e-06
+    OTFE    CLChl  1  0.004334666  4.5522927e-06
+    OTFE     HChl  1  0.0002920184  8.0459298e-08
+    OTFE    SDmso  1  0.0048877412  5.6891082e-06
+    OTFE    CDmso  1  0.004663258  6.333774e-06
+    OTFE    ODmso  1  0.0022663291  1.380375e-06
+    OTFE     CCl4  1  0.0024394475  3.3825936e-06
+    OTFE    CLCl4  1  0.0041472796  4.3843164e-06
+    OTFE     FTFE  1  0.0016322592   1.227e-06
+    OTFE     CTFE  1  0.0023009528  2.253999e-06
+    OTFE    CHTFE  1  0.0040088324  6.229479e-06
+   CUrea        O  1  0.0033247294  3.6864e-06
+   CUrea       OM  1  0.0033247294  3.174359e-06
+   CUrea       OA  1  0.0033247294  4.05504e-06
+   CUrea       OE  1  0.0033247294  4.05504e-06
+   CUrea       OW  1  0.003576391  5.9830272e-06
+   CUrea        N  1  0.0034505602  5.6143872e-06
+   CUrea       NT  1  0.0034505602  5.6143872e-06
+   CUrea       NL  1  0.0034505602  5.6143872e-06
+   CUrea       NR  1  0.0034505602  5.6143872e-06
+   CUrea       NZ  1  0.0034505602  5.6143872e-06
+   CUrea       NE  1  0.0034505602  5.6143872e-06
+   CUrea        C  1  0.0033820523  8.1911808e-06
+   CUrea      CH0  1  0.0034225978  5.2826112e-05
+   CUrea      CH1  1  0.0054456774  3.631104e-05
+   CUrea      CH2  1  0.0060412765  2.1484339e-05
+   CUrea      CH3  1  0.0068542833  1.9029197e-05
+   CUrea      CH4  1  0.0080252088  2.1609677e-05
+   CUrea     CH2r  1  0.0059867498  1.9526861e-05
+   CUrea      CR1  1  0.0051905205  1.4332723e-05
+   CUrea       HC  1  0.0006431352  4.534272e-07
+   CUrea        H  1           0           0
+   CUrea      DUM  1           0           0
+   CUrea        S  1  0.0069850075  1.3330022e-05
+   CUrea     CU1+  1  0.0014295777  2.6390938e-07
+   CUrea     CU2+  1  0.0014295777  2.6390938e-07
+   CUrea       FE  1           0           0
+   CUrea     ZN2+  1  0.0014295777  3.5817062e-07
+   CUrea     MG2+  1  0.00056484048  2.1521203e-07
+   CUrea     CA2+  1  0.0022160202  2.6014925e-06
+   CUrea        P  1  0.0084865884  1.736663e-05
+   CUrea       AR  1  0.0055330599  1.1567923e-05
+   CUrea        F  1  0.0023991739  3.2152781e-06
+   CUrea       CL  1  0.0065445997  1.441751e-05
+   CUrea       BR  1  0.011625368  2.9830349e-05
+   CUrea     CMet  1  0.0065858443  1.622016e-05
+   CUrea     OMet  1  0.0033247294  5.62176e-06
+   CUrea      NA+  1  0.00059343203  5.34528e-07
+   CUrea      CL-  1  0.008213955  3.8117376e-05
+   CUrea     CChl  1  0.0035856186  7.4317824e-06
+   CUrea    CLChl  1  0.0063713027  1.3676913e-05
+   CUrea     HChl  1  0.00042922284  2.4173199e-07
+   CUrea    SDmso  1  0.0071842396  1.7092362e-05
+   CUrea    CDmso  1  0.0068542833  1.9029197e-05
+   CUrea    ODmso  1  0.0033311607  3.1955927e-06
+   CUrea     CCl4  1  0.0035856186  1.0162668e-05
+   CUrea    CLCl4  1  0.0060958731  1.3172244e-05
+   CUrea     FTFE  1  0.0023991739  3.6864e-06
+   CUrea     CTFE  1  0.0033820523  6.7719168e-06
+   CUrea    CHTFE  1  0.0058923767  1.8715853e-05
+   CUrea     OTFE  1  0.0033247294  4.5232128e-06
+   OUrea        O  1  0.0023123672  1.2609e-06
+   OUrea       OM  1  0.0023123672  1.085761e-06
+   OUrea       OA  1  0.0023123672  1.5471243e-06
+   OUrea       OE  1  0.0023123672  1.38699e-06
+   OUrea       OW  1  0.0024873992  2.0464407e-06
+   OUrea        N  1  0.0023998832  2.4499287e-06
+   OUrea       NT  1  0.0023998832  2.837025e-06
+   OUrea       NL  1  0.0023998832  3.8684412e-06
+   OUrea       NR  1  0.0023998832  2.3213169e-06
+   OUrea       NZ  1  0.0023998832  2.7084132e-06
+   OUrea       NE  1  0.0023998832  2.5016256e-06
+   OUrea        C  1  0.0023522356  2.8017198e-06
+   OUrea      CH0  1  0.0023804352  1.8068697e-05
+   OUrea      CH1  1  0.003787498  1.2419865e-05
+   OUrea      CH2  1  0.0042017404  7.3485252e-06
+   OUrea      CH3  1  0.004767191  6.5087658e-06
+   OUrea      CH4  1  0.005581576  7.3913958e-06
+   OUrea     CH2r  1  0.0041638168  6.6789873e-06
+   OUrea      CR1  1  0.003610035  4.9023792e-06
+   OUrea       HC  1  0.000447304  1.550907e-07
+   OUrea        H  1           0           0
+   OUrea      DUM  1           0           0
+   OUrea        S  1  0.0048581104  4.5594144e-06
+   OUrea     CU1+  1  0.000994279  2.837025e-07
+   OUrea     CU2+  1  0.000994279  5.1583419e-07
+   OUrea       FE  1           0           0
+   OUrea     ZN2+  1  0.000994279  1.2250904e-07
+   OUrea     MG2+  1  0.0003928496  7.3611342e-08
+   OUrea     CA2+  1  0.001541254  8.8981713e-07
+   OUrea        P  1  0.005902468  5.9400999e-06
+   OUrea       AR  1  0.003848273  3.9567042e-06
+   OUrea        F  1  0.0016686384  1.099757e-06
+   OUrea       CL  1  0.0045518044  4.9313799e-06
+   OUrea       BR  1  0.008085506  1.0203203e-05
+   OUrea     CMet  1  0.0045804902  5.54796e-06
+   OUrea     OMet  1  0.0023123672  1.9228725e-06
+   OUrea      NA+  1  0.00041273518  1.828305e-07
+   OUrea      CL-  1  0.00571285  1.3037706e-05
+   OUrea     CChl  1  0.002493817  2.5419744e-06
+   OUrea    CLChl  1  0.0044312754  4.6780651e-06
+   OUrea     HChl  1  0.0002985268  8.2682257e-08
+   OUrea    SDmso  1  0.0049966774  5.8462889e-06
+   OUrea    CDmso  1  0.004767191  6.5087658e-06
+   OUrea    ODmso  1  0.0023168402  1.0930238e-06
+   OUrea     CCl4  1  0.002493817  3.4760491e-06
+   OUrea    CLCl4  1  0.0042397126  4.5054479e-06
+   OUrea     FTFE  1  0.0016686384  1.2609e-06
+   OUrea     CTFE  1  0.0023522356  2.3162733e-06
+   OUrea    CHTFE  1  0.0040981798  6.4015893e-06
+   OUrea     OTFE  1  0.0023123672  1.5471243e-06
+   OUrea    CUrea  1  0.0033988297  4.6481818e-06
+   NUrea        O  1  0.0027538667  2.246101e-06
+   NUrea       OM  1  0.0027538667  3.6593557e-06
+   NUrea       OA  1  0.0027538667  2.4389079e-06
+   NUrea       OE  1  0.0027538667  2.4389079e-06
+   NUrea       OW  1  0.0029623175  3.2260371e-06
+   NUrea        N  1  0.0028580921  3.8621011e-06
+   NUrea       NT  1  0.0028580921  4.472325e-06
+   NUrea       NL  1  0.0028580921  6.0982636e-06
+   NUrea       NR  1  0.0028580921  3.6593557e-06
+   NUrea       NZ  1  0.0028580921  4.2695796e-06
+   NUrea       NE  1  0.0028580921  3.9435968e-06
+   NUrea        C  1  0.0028013471  4.4166694e-06
+   NUrea      CH0  1  0.0028349309  2.8483741e-05
+   NUrea      CH1  1  0.0045106437  1.9578845e-05
+   NUrea      CH2  1  0.0050039773  1.1584316e-05
+   NUrea      CH3  1  0.0056773891  1.0260507e-05
+   NUrea      CH4  1  0.0066472644  1.1651897e-05
+   NUrea     CH2r  1  0.0049588129  1.0528847e-05
+   NUrea      CR1  1  0.0042992978  7.7281776e-06
+   NUrea       HC  1  0.0005327076  2.444871e-07
+   NUrea        H  1           0           0
+   NUrea      DUM  1           0           0
+   NUrea        S  1  0.0057856678  7.1875232e-06
+   NUrea     CU1+  1  0.0011841163  1.4229944e-07
+   NUrea     CU2+  1  0.0011841163  1.4229944e-07
+   NUrea       FE  1           0           0
+   NUrea     ZN2+  1  0.0011841163  1.9312493e-07
+   NUrea     MG2+  1  0.00046785624  1.1604193e-07
+   NUrea     CA2+  1  0.0018355251  1.4027199e-06
+   NUrea        P  1  0.0070294242  9.3640547e-06
+   NUrea       AR  1  0.0045830224  6.2374026e-06
+   NUrea        F  1  0.001987231  2.4389079e-06
+   NUrea       CL  1  0.0054208789  7.7738947e-06
+   NUrea       BR  1  0.0096292689  1.6084468e-05
+   NUrea     CMet  1  0.0054550416  8.74588e-06
+   NUrea     OMet  1  0.0027538667  3.0312425e-06
+   NUrea      NA+  1  0.00049153857  2.882165e-07
+   NUrea      CL-  1  0.0068036025  2.0552818e-05
+   NUrea     CChl  1  0.0029699607  4.0072032e-06
+   NUrea    CLChl  1  0.0052773373  7.3745658e-06
+   NUrea     HChl  1  0.00035552442  1.3034144e-07
+   NUrea    SDmso  1  0.0059506913  9.2161698e-06
+   NUrea    CDmso  1  0.0056773891  1.0260507e-05
+   NUrea    ODmso  1  0.0027591938  2.2361625e-06
+   NUrea     CCl4  1  0.0029699607  5.4796914e-06
+   NUrea    CLCl4  1  0.0050491995  7.1024496e-06
+   NUrea     FTFE  1  0.001987231  1.9877e-06
+   NUrea     CTFE  1  0.0028013471  3.6514049e-06
+   NUrea    CHTFE  1  0.0048806439  1.0091553e-05
+   NUrea     OTFE  1  0.0027538667  2.4389079e-06
+   NUrea    CUrea  1  0.0040477671  7.3274573e-06
+   NUrea    OUrea  1  0.0028152439  2.5062909e-06
+      SI        O  1  0.005773784  5.32343e-06
+      SI       OM  1  0.005773784  1.4453348e-05
+      SI       OA  1  0.005773784  5.780397e-06
+      SI       OE  1  0.005773784  5.780397e-06
+      SI       OW  1  0.006210824  7.645953e-06
+      SI        N  1  0.005992304  7.174853e-06
+      SI       NT  1  0.005992304  7.174853e-06
+      SI       NL  1  0.005992304  7.174853e-06
+      SI       NR  1  0.005992304  8.672951e-06
+      SI       NZ  1  0.005992304  7.174853e-06
+      SI       NE  1  0.005992304  7.174853e-06
+      SI        C  1  0.005873332  1.0467842e-05
+      SI      CH0  1  0.005943744  6.750863e-05
+      SI      CH1  1  0.00945706  4.640335e-05
+      SI      CH2  1  0.010491388  2.7455708e-05
+      SI      CH3  1  0.01190327  2.4318182e-05
+      SI      CH4  1  0.01393672  2.7615882e-05
+      SI     CH2r  1  0.010396696  2.4954167e-05
+      SI      CR1  1  0.00901395  1.8316368e-05
+      SI       HC  1  0.00111688  5.79453e-07
+      SI        H  1           0           0
+      SI      DUM  1           0           0
+      SI        S  1  0.012130288  1.7034976e-05
+      SI     CU1+  1  0.00248263  3.3726049e-07
+      SI     CU2+  1  0.00248263  3.3726049e-07
+      SI       FE  1           0           0
+      SI     ZN2+  1  0.00248263  4.5772076e-07
+      SI     MG2+  1  0.000980912  2.7502818e-07
+      SI     CA2+  1  0.00384838  3.3245527e-06
+      SI        P  1  0.01473796  2.2193521e-05
+      SI       AR  1  0.00960881  1.4783118e-05
+      SI        F  1  0.004166448  5.780397e-06
+      SI       CL  1  0.011365468  1.8424721e-05
+      SI       BR  1  0.02018882  3.8121412e-05
+      SI     CMet  1  0.011437094  2.07284e-05
+      SI     OMet  1  0.005773784  7.184275e-06
+      SI      NA+  1  0.0010305646  6.83095e-07
+      SI      CL-  1   0.0142645  4.871174e-05
+      SI     CChl  1  0.0062268488  9.497376e-06
+      SI    CLChl  1  0.011064517  1.7478281e-05
+      SI     HChl  1  0.000745396  3.0891911e-07
+      SI    SDmso  1  0.012476278  2.1843023e-05
+      SI    CDmso  1  0.01190327  2.4318182e-05
+      SI    ODmso  1  0.0057849528  5.299875e-06
+      SI     CCl4  1  0.0062268488  1.2987285e-05
+      SI    CLCl4  1  0.010586201  1.6833345e-05
+      SI     FTFE  1  0.004166448   4.711e-06
+      SI     CTFE  1  0.005873332  8.654107e-06
+      SI    CHTFE  1  0.010232806  2.3917747e-05
+      SI     OTFE  1  0.005773784  5.780397e-06
+      SI    CUrea  1  0.0084865884  1.736663e-05
+      SI    OUrea  1  0.005902468  5.9400999e-06
+      SI    NUrea  1  0.0070294242  9.3640547e-06
+
+[ pairtypes ]
+; i    j func          c6           c12
+       O        O  1  0.0022619536  7.4149321e-07
+      OM        O  1  0.0022619536  7.4149321e-07
+      OM       OM  1  0.0022619536  7.4149321e-07
+      OA        O  1  0.0022619536  9.687375e-07
+      OA       OM  1  0.0022619536  9.687375e-07
+      OA       OA  1  0.0022619536  1.265625e-06
+      OE        O  1  0.0022619536  9.687375e-07
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+       P       FE  1           0           0
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+      AR        O  1  0.003764374  2.7021318e-06
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+      AR     CU1+  1  0.0016186175  2.2464942e-07
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+      AR       FE  1           0           0
+      AR     ZN2+  1  0.0016186175  3.0488808e-07
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+      AR       AR  1  0.0062647225  9.847044e-06
+       F        O  1  0.0016322592  7.5105142e-07
+       F       OM  1  0.0016322592  7.5105142e-07
+       F       OA  1  0.0016322592  9.81225e-07
+       F       OE  1  0.0016322592  9.81225e-07
+       F       OW  1  0.0017558112  1.4155806e-06
+       F        N  1  0.0016940352  1.1347322e-06
+       F       NT  1  0.0016940352  1.1347322e-06
+       F       NL  1  0.0016940352  1.1347322e-06
+       F       NR  1  0.0016940352  1.1347322e-06
+       F       NZ  1  0.0016940352  1.1347322e-06
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+       F        C  1  0.0016604016  1.6022314e-06
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+       F      CH3  1  0.0028410096  2.1419331e-06
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+       F       HC  1  0.000315744  1.072806e-07
+       F        H  1           0           0
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+       F        S  1  0.0034292544  3.1538752e-06
+       F     CU1+  1  0.000701844  6.2440798e-08
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+       F       FE  1           0           0
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+       F       AR  1  0.002716428  2.7369636e-06
+       F        F  1  0.0011778624  7.6073284e-07
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+      BR       OM  1  0.007909228  6.9680212e-06
+      BR       OA  1  0.007909228  9.1035e-06
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+      BR       NT  1  0.008208568  1.0527692e-05
+      BR       NL  1  0.008208568  1.0527692e-05
+      BR       NR  1  0.008208568  1.0527692e-05
+      BR       NZ  1  0.008208568  1.0527692e-05
+      BR       NE  1  0.008208568  1.0527692e-05
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+      BR     CH2r  1  0.011429799  1.762111e-05
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+      BR       HC  1  0.00152996  9.95316e-07
+      BR        H  1           0           0
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+      BR     CU1+  1  0.003400835  5.7930628e-07
+      BR     CU2+  1  0.003400835  5.7930628e-07
+      BR       FE  1           0           0
+      BR     ZN2+  1  0.003400835  7.8621872e-07
+      BR     MG2+  1  0.001343704  4.7241096e-07
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+      BR        P  1  0.02018882  3.8121412e-05
+      BR       AR  1  0.013162645  2.5392696e-05
+      BR        F  1  0.005707416  7.0578424e-06
+      BR       CL  1  0.015569006  3.1647812e-05
+      BR       BR  1  0.02765569  6.5480464e-05
+    CMet        O  1  0.0044806276  3.78884e-06
+    CMet       OM  1  0.0044806276  3.78884e-06
+    CMet       OA  1  0.0044806276    4.95e-06
+    CMet       OE  1  0.0044806276    4.95e-06
+    CMet       OW  1  0.0048197836  7.1412e-06
+    CMet        N  1  0.0046502056  5.7244e-06
+    CMet       NT  1  0.0046502056  5.7244e-06
+    CMet       NL  1  0.0046502056  5.7244e-06
+    CMet       NR  1  0.0046502056  5.7244e-06
+    CMet       NZ  1  0.0046502056  5.7244e-06
+    CMet       NE  1  0.0046502056  5.7244e-06
+    CMet        C  1  0.0045578798  8.0828e-06
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+    CMet      CH3  1  0.0077987038  1.0805441e-05
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+    CMet      CR1  1  0.0070045135  1.26984e-05
+    CMet       HC  1  0.000866732   5.412e-07
+    CMet        H  1           0           0
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+    CMet        S  1  0.0094134632  1.59104e-05
+    CMet     CU1+  1  0.0019265945  3.14996e-07
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+    CMet       FE  1           0           0
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+    CMet     MG2+  1  0.0007612168  2.56872e-07
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+    CMet        P  1  0.011437094  2.07284e-05
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+    CMet        F  1  0.0032332872  3.83768e-06
+    CMet       CL  1  0.0088199402  1.72084e-05
+    CMet       BR  1  0.015667123  3.56048e-05
+    CMet     CMet  1  0.0088755241   1.936e-05
+    OMet        O  1  0.0022619536  1.3131775e-06
+    OMet       OM  1  0.0022619536  1.3131775e-06
+    OMet       OA  1  0.0022619536  1.715625e-06
+    OMet       OE  1  0.0022619536  1.715625e-06
+    OMet       OW  1  0.0024331696  2.475075e-06
+    OMet        N  1  0.0023475616  1.984025e-06
+    OMet       NT  1  0.0023475616  1.984025e-06
+    OMet       NL  1  0.0023475616  1.984025e-06
+    OMet       NR  1  0.0023475616  1.984025e-06
+    OMet       NZ  1  0.0023475616  1.984025e-06
+    OMet       NE  1  0.0023475616  1.984025e-06
+    OMet        C  1  0.0023009528  2.801425e-06
+    OMet      CH0  1  0.0023009528  2.801425e-06
+    OMet      CH1  1  0.0025663376  2.947825e-06
+    OMet      CH2  1  0.0032687988  3.3208345e-06
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+    OMet     CH2r  1  0.0032687988  3.3208345e-06
+    OMet      CR1  1  0.003536086  4.40115e-06
+    OMet       HC  1  0.000437552  1.87575e-07
+    OMet        H  1           0           0
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+    OMet        S  1  0.0047521952  5.5144e-06
+    OMet     CU1+  1  0.000972602  1.0917475e-07
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+    OMet       FE  1           0           0
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+    OMet     MG2+  1  0.0003842848  8.90295e-08
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+    OMet        P  1  0.005773784  7.184275e-06
+    OMet       AR  1  0.003764374  4.78545e-06
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+    OMet       CL  1  0.0044525672  5.964275e-06
+    OMet       BR  1  0.007909228  1.23403e-05
+    OMet     CMet  1  0.0044806276    6.71e-06
+    OMet     OMet  1  0.0022619536  2.325625e-06
+     NA+        O  1  0.00040373684  1.248595e-07
+     NA+       OM  1  0.00040373684  1.248595e-07
+     NA+       OA  1  0.00040373684  1.63125e-07
+     NA+       OE  1  0.00040373684  1.63125e-07
+     NA+       OW  1  0.00043429724  2.35335e-07
+     NA+        N  1  0.00041901704  1.88645e-07
+     NA+       NT  1  0.00041901704  1.88645e-07
+     NA+       NL  1  0.00041901704  1.88645e-07
+     NA+       NR  1  0.00041901704  1.88645e-07
+     NA+       NZ  1  0.00041901704  1.88645e-07
+     NA+       NE  1  0.00041901704  1.88645e-07
+     NA+        C  1  0.00041069782  2.66365e-07
+     NA+      CH0  1  0.00041069782  2.66365e-07
+     NA+      CH1  1  0.00045806644  2.80285e-07
+     NA+      CH2  1  0.00058344897  3.1575148e-07
+     NA+      CH3  1  0.00070271942  3.5608839e-07
+     NA+      CH4  1  0.0009745372  8.4999e-07
+     NA+     CH2r  1  0.00058344897  3.1575148e-07
+     NA+      CR1  1  0.00063115715  4.1847e-07
+     NA+       HC  1  7.80988e-05  1.7835e-08
+     NA+        H  1           0           0
+     NA+      DUM  1           0           0
+     NA+        S  1  0.00084822088  5.2432e-07
+     NA+     CU1+  1  0.00017360005  1.038055e-08
+     NA+     CU2+  1  0.00017360005  1.038055e-08
+     NA+       FE  1           0           0
+     NA+     ZN2+  1  0.00017360005  1.40882e-08
+     NA+     MG2+  1  6.859112e-05  8.4651e-09
+     NA+     CA2+  1  0.0002691013  1.023265e-07
+     NA+        P  1  0.0010305646  6.83095e-07
+     NA+       AR  1  0.00067190435  4.5501e-07
+     NA+        F  1  0.00029134248  1.26469e-07
+     NA+       CL  1  0.00079474018  5.67095e-07
+     NA+       BR  1  0.0014117207  1.17334e-06
+     NA+     CMet  1  0.00079974869    6.38e-07
+     NA+     OMet  1  0.00040373684  2.21125e-07
+     NA+      NA+  1  7.2063121e-05  2.1025e-08
+     CL-        O  1   0.0055883  8.903774e-06
+     CL-       OM  1   0.0055883  8.903774e-06
+     CL-       OA  1   0.0055883  1.16325e-05
+     CL-       OE  1   0.0055883  1.16325e-05
+     CL-       OW  1   0.0060113  1.678182e-05
+     CL-        N  1   0.0057998  1.345234e-05
+     CL-       NT  1   0.0057998  1.345234e-05
+     CL-       NL  1   0.0057998  1.345234e-05
+     CL-       NR  1   0.0057998  1.345234e-05
+     CL-       NZ  1   0.0057998  1.345234e-05
+     CL-       NE  1   0.0057998  1.345234e-05
+     CL-        C  1  0.00568465  1.899458e-05
+     CL-      CH0  1  0.00568465  1.899458e-05
+     CL-      CH1  1   0.0063403  1.998722e-05
+     CL-      CH2  1  0.008075775  2.2516347e-05
+     CL-      CH3  1  0.00972665  2.5392786e-05
+     CL-      CH4  1    0.013489  6.061308e-05
+     CL-     CH2r  1  0.008075775  2.2516347e-05
+     CL-      CR1  1  0.008736125  2.984124e-05
+     CL-       HC  1    0.001081  1.27182e-06
+     CL-        H  1           0           0
+     CL-      DUM  1           0           0
+     CL-        S  1   0.0117406  3.738944e-05
+     CL-     CU1+  1  0.002402875  7.402406e-07
+     CL-     CU2+  1  0.002402875  7.402406e-07
+     CL-       FE  1           0           0
+     CL-     ZN2+  1  0.002402875  1.0046344e-06
+     CL-     MG2+  1   0.0009494  6.036492e-07
+     CL-     CA2+  1  0.00372475  7.296938e-06
+     CL-        P  1   0.0142645  4.871174e-05
+     CL-       AR  1  0.009300125  3.244692e-05
+     CL-        F  1   0.0040326  9.018548e-06
+     CL-       CL  1  0.01100035  4.043974e-05
+     CL-       BR  1  0.01954025  8.367128e-05
+     CL-     CMet  1  0.011069675  4.5496e-05
+     CL-     OMet  1   0.0055883  1.57685e-05
+     CL-      NA+  1  0.0009974575  1.4993e-06
+     CL-      CL-  1  0.01380625  0.0001069156
+    CChl        O  1  0.0024394475  1.7359776e-06
+    CChl       OM  1  0.0024394475  1.7359776e-06
+    CChl       OA  1  0.0024394475   2.268e-06
+    CChl       OE  1  0.0024394475   2.268e-06
+    CChl       OW  1  0.0026240987  3.271968e-06
+    CChl        N  1  0.0025317731  2.622816e-06
+    CChl       NT  1  0.0025317731  2.622816e-06
+    CChl       NL  1  0.0025317731  2.622816e-06
+    CChl       NR  1  0.0025317731  2.622816e-06
+    CChl       NZ  1  0.0025317731  2.622816e-06
+    CChl       NE  1  0.0025317731  2.622816e-06
+    CChl        C  1  0.002481507  3.703392e-06
+    CChl      CH0  1  0.002481507  3.703392e-06
+    CChl      CH1  1  0.0027677163  3.896928e-06
+    CChl      CH2  1  0.0035252992  4.3900343e-06
+    CChl      CH3  1  0.0042459518  4.9508565e-06
+    CChl      CH4  1  0.0058883216  1.1817792e-05
+    CChl     CH2r  1  0.0035252992  4.3900343e-06
+    CChl      CR1  1  0.0038135602  5.818176e-06
+    CChl       HC  1  0.0004718864  2.47968e-07
+    CChl        H  1           0           0
+    CChl      DUM  1           0           0
+    CChl        S  1  0.0051250966  7.289856e-06
+    CChl     CU1+  1  0.0010489214  1.4432544e-07
+    CChl     CU2+  1  0.0010489214  1.4432544e-07
+    CChl       FE  1           0           0
+    CChl     ZN2+  1  0.0010489214  1.9587456e-07
+    CChl     MG2+  1  0.00041443936  1.1769408e-07
+    CChl     CA2+  1  0.0016259564  1.4226912e-06
+    CChl        P  1  0.0062268488  9.497376e-06
+    CChl       AR  1  0.0040597618  6.326208e-06
+    CChl        F  1  0.0017603414  1.7583552e-06
+    CChl       CL  1  0.004801957  7.884576e-06
+    CChl       BR  1  0.0085298596  1.6313472e-05
+    CChl     CMet  1  0.0048322193  8.8704e-06
+    CChl     OMet  1  0.0024394475  3.0744e-06
+    CChl      NA+  1  0.00043541779  2.9232e-07
+    CChl      CL-  1  0.00602681  2.084544e-05
+    CChl     CChl  1  0.0026308693  4.064256e-06
+   CLChl        O  1  0.004334666  3.1947671e-06
+   CLChl       OM  1  0.004334666  3.1947671e-06
+   CLChl       OA  1  0.004334666  4.1738625e-06
+   CLChl       OE  1  0.004334666  4.1738625e-06
+   CLChl       OW  1  0.0046627736  6.0214923e-06
+   CLChl        N  1  0.0044987198  4.8268401e-06
+   CLChl       NT  1  0.0044987198  4.8268401e-06
+   CLChl       NL  1  0.0044987198  4.8268401e-06
+   CLChl       NR  1  0.0044987198  4.8268401e-06
+   CLChl       NZ  1  0.0044987198  4.8268401e-06
+   CLChl       NE  1  0.0044987198  4.8268401e-06
+   CLChl        C  1  0.0044094016  6.8154537e-06
+   CLChl      CH0  1  0.0044094016  6.8154537e-06
+   CLChl      CH1  1  0.0049179684  7.1716233e-06
+   CLChl      CH2  1  0.0062641209  8.0791004e-06
+   CLChl      CH3  1  0.007544652  9.1111968e-06
+   CLChl      CH4  1  0.010462987  2.1748606e-05
+   CLChl     CH2r  1  0.0062641209  8.0791004e-06
+   CLChl      CR1  1  0.0067763334  1.0707349e-05
+   CLChl       HC  1  0.0008384972  4.563423e-07
+   CLChl        H  1           0           0
+   CLChl      DUM  1           0           0
+   CLChl        S  1  0.0091068087  1.3415722e-05
+   CLChl     CU1+  1  0.0018638335  2.6560606e-07
+   CLChl     CU2+  1  0.0018638335  2.6560606e-07
+   CLChl       FE  1           0           0
+   CLChl     ZN2+  1  0.0018638335  3.6047332e-07
+   CLChl     MG2+  1  0.00073641928  2.1659564e-07
+   CLChl     CA2+  1  0.0028891697  2.6182176e-06
+   CLChl        P  1  0.011064517  1.7478281e-05
+   CLChl       AR  1  0.0072138101  1.1642294e-05
+   CLChl        F  1  0.0031279591  3.2359492e-06
+   CLChl       CL  1  0.0085326204  1.4510201e-05
+   CLChl       BR  1  0.015156748  3.0022129e-05
+   CLChl     CMet  1  0.0085863936  1.632444e-05
+   CLChl     OMet  1  0.004334666  5.6579025e-06
+   CLChl      NA+  1  0.00077369595  5.379645e-07
+   CLChl      CL-  1  0.010709067  3.8362434e-05
+   CLChl     CChl  1  0.0046754     7.4813e-06
+   CLChl    CLChl  1  0.0083066819  1.3764842e-05
+    HChl        O  1  0.0002920184  5.6465771e-08
+    HChl       OM  1  0.0002920184  5.6465771e-08
+    HChl       OA  1  0.0002920184  7.377075e-08
+    HChl       OE  1  0.0002920184  7.377075e-08
+    HChl       OW  1  0.0003141224  1.064266e-07
+    HChl        N  1  0.0003030704  8.5311774e-08
+    HChl       NT  1  0.0003030704  8.5311774e-08
+    HChl       NL  1  0.0003030704  8.5311774e-08
+    HChl       NR  1  0.0003030704  8.5311774e-08
+    HChl       NZ  1  0.0003030704  8.5311774e-08
+    HChl       NE  1  0.0003030704  8.5311774e-08
+    HChl        C  1  0.0002970532  1.2045944e-07
+    HChl      CH0  1  0.0002970532  1.2045944e-07
+    HChl      CH1  1  0.0003313144  1.2675454e-07
+    HChl      CH2  1  0.0004220022  1.4279371e-07
+    HChl      CH3  1  0.0005082692  1.6103545e-07
+    HChl      CH4  1  0.000704872  3.8439479e-07
+    HChl     CH2r  1  0.0004220022  1.4279371e-07
+    HChl      CR1  1  0.000456509  1.8924656e-07
+    HChl       HC  1  5.6488e-05  8.065602e-09
+    HChl        H  1           0           0
+    HChl      DUM  1           0           0
+    HChl        S  1  0.0006135088  2.3711558e-07
+    HChl     CU1+  1  0.000125563  4.6944427e-09
+    HChl     CU2+  1  0.000125563  4.6944427e-09
+    HChl       FE  1           0           0
+    HChl     ZN2+  1  0.000125563  6.3711698e-09
+    HChl     MG2+  1  4.96112e-05  3.8282101e-09
+    HChl     CA2+  1  0.000194638  4.6275572e-08
+    HChl        P  1  0.000745396  3.0891911e-07
+    HChl       AR  1  0.000485981  2.0577121e-07
+    HChl        F  1  0.0002107248  5.7193643e-08
+    HChl       CL  1  0.0005748268  2.5645991e-07
+    HChl       BR  1  0.001021082  5.3062481e-07
+    HChl     CMet  1  0.0005784494  2.885256e-07
+    HChl     OMet  1  0.0002920184  1.0000035e-07
+    HChl      NA+  1  5.212246e-05  9.50823e-09
+    HChl      CL-  1  0.00072145  6.7803516e-07
+    HChl     CChl  1  0.0003622     0.1745e-06
+    HChl    CLChl  1  0.0006493     0.3266e-06
+    HChl     HChl  1  3.76996e-05  4.2999495e-09
+   SDmso        O  1  0.0048877412  3.9925763e-06
+   SDmso       OM  1  0.0048877412  3.9925763e-06
+   SDmso       OA  1  0.0048877412  5.216175e-06
+   SDmso       OE  1  0.0048877412  5.216175e-06
+   SDmso       OW  1  0.0052577132  7.5252018e-06
+   SDmso        N  1  0.0050727272  6.0322166e-06
+   SDmso       NT  1  0.0050727272  6.0322166e-06
+   SDmso       NL  1  0.0050727272  6.0322166e-06
+   SDmso       NR  1  0.0050727272  6.0322166e-06
+   SDmso       NZ  1  0.0050727272  6.0322166e-06
+   SDmso       NE  1  0.0050727272  6.0322166e-06
+   SDmso        C  1  0.0049720126  8.5174342e-06
+   SDmso      CH0  1  0.0049720126  8.5174342e-06
+   SDmso      CH1  1  0.0055454692  8.9625478e-06
+   SDmso      CH2  1  0.0070633821  1.0096643e-05
+   SDmso      CH3  1  0.0085073006  1.1386479e-05
+   SDmso      CH4  1  0.011797996  2.7179749e-05
+   SDmso     CH2r  1  0.0070633821  1.0096643e-05
+   SDmso      CR1  1  0.0076409495  1.3381228e-05
+   SDmso       HC  1  0.000945484  5.703018e-07
+   SDmso        H  1           0           0
+   SDmso      DUM  1           0           0
+   SDmso        S  1  0.010268778  1.6765946e-05
+   SDmso     CU1+  1  0.0021016465  3.3193419e-07
+   SDmso     CU2+  1  0.0021016465  3.3193419e-07
+   SDmso       FE  1           0           0
+   SDmso     ZN2+  1  0.0021016465  4.5049206e-07
+   SDmso     MG2+  1  0.0008303816  2.7068471e-07
+   SDmso     CA2+  1  0.003257809  3.2720486e-06
+   SDmso        P  1  0.012476278  2.1843023e-05
+   SDmso       AR  1  0.0081342455  1.4549651e-05
+   SDmso        F  1  0.0035270664  4.0440425e-06
+   SDmso       CL  1  0.0096213274  1.8133743e-05
+   SDmso       BR  1  0.017090651  3.7519367e-05
+   SDmso     CMet  1  0.0096819617  2.040104e-05
+   SDmso     OMet  1  0.0048877412  7.070815e-06
+   SDmso      NA+  1  0.00087241453  6.72307e-07
+   SDmso      CL-  1  0.012075475  4.7942444e-05
+   SDmso     CChl  1  0.0052712788  9.3473856e-06
+   SDmso    CLChl  1  0.0093665606  1.720225e-05
+   SDmso     HChl  1  0.0006310078  3.0404041e-07
+   SDmso    SDmso  1  0.010561673  2.149806e-05
+   CDmso        O  1  0.004663258  4.4449982e-06
+   CDmso       OM  1  0.004663258  4.4449982e-06
+   CDmso       OA  1  0.004663258  5.80725e-06
+   CDmso       OE  1  0.004663258  5.80725e-06
+   CDmso       OW  1  0.005016238  8.377926e-06
+   CDmso        N  1  0.004839748  6.715762e-06
+   CDmso       NT  1  0.004839748  6.715762e-06
+   CDmso       NL  1  0.004839748  6.715762e-06
+   CDmso       NR  1  0.004839748  6.715762e-06
+   CDmso       NZ  1  0.004839748  6.715762e-06
+   CDmso       NE  1  0.004839748  6.715762e-06
+   CDmso        C  1  0.004743659  9.482594e-06
+   CDmso      CH0  1  0.004743659  9.482594e-06
+   CDmso      CH1  1  0.005290778  9.978146e-06
+   CDmso      CH2  1  0.0067389765  1.1240753e-05
+   CDmso      CH3  1  0.008116579  1.2676747e-05
+   CDmso      CH4  1  0.01125614  3.0259644e-05
+   CDmso     CH2r  1  0.0067389765  1.1240753e-05
+   CDmso      CR1  1  0.0072900175  1.4897532e-05
+   CDmso       HC  1  0.00090206  6.34926e-07
+   CDmso        H  1           0           0
+   CDmso      DUM  1           0           0
+   CDmso        S  1  0.009797156  1.8665792e-05
+   CDmso     CU1+  1  0.0020051225  3.6954758e-07
+   CDmso     CU2+  1  0.0020051225  3.6954758e-07
+   CDmso       FE  1           0           0
+   CDmso     ZN2+  1  0.0020051225  5.0153992e-07
+   CDmso     MG2+  1  0.000792244  3.0135756e-07
+   CDmso     CA2+  1  0.003108185  3.6428234e-06
+   CDmso        P  1  0.01190327  2.4318182e-05
+   CDmso       AR  1  0.0077606575  1.6198356e-05
+   CDmso        F  1  0.003365076  4.5022964e-06
+   CDmso       CL  1  0.009179441  2.0188582e-05
+   CDmso       BR  1  0.016305715  4.1770904e-05
+   CDmso     CMet  1  0.0092372905  2.27128e-05
+   CDmso     OMet  1  0.004663258  7.87205e-06
+   CDmso      NA+  1  0.00083234645  7.4849e-07
+   CDmso      CL-  1  0.011520875  5.337508e-05
+   CDmso     CChl  1  0.0050291806  1.0406592e-05
+   CDmso    CLChl  1  0.0089363751  1.9151536e-05
+   CDmso     HChl  1  0.000602027  3.3849299e-07
+   CDmso    SDmso  1  0.010076599  2.3934129e-05
+   CDmso    CDmso  1  0.0096138025  2.6646244e-05
+   ODmso        O  1  0.0022663291  7.4645315e-07
+   ODmso       OM  1  0.0022663291  7.4645315e-07
+   ODmso       OA  1  0.0022663291  9.752175e-07
+   ODmso       OE  1  0.0022663291  9.752175e-07
+   ODmso       OW  1  0.0024378763  1.4069138e-06
+   ODmso        N  1  0.0023521027  1.1277849e-06
+   ODmso       NT  1  0.0023521027  1.1277849e-06
+   ODmso       NL  1  0.0023521027  1.1277849e-06
+   ODmso       NR  1  0.0023521027  1.1277849e-06
+   ODmso       NZ  1  0.0023521027  1.1277849e-06
+   ODmso       NE  1  0.0023521027  1.1277849e-06
+   ODmso        C  1  0.0023054038  1.5924218e-06
+   ODmso      CH0  1  0.0023054038  1.5924218e-06
+   ODmso      CH1  1  0.0025713019  1.6756404e-06
+   ODmso      CH2  1  0.003275122  1.8876712e-06
+   ODmso      CH3  1  0.0039446326  2.1288192e-06
+   ODmso      CH4  1  0.0054704496  5.0815333e-06
+   ODmso     CH2r  1  0.003275122  1.8876712e-06
+   ODmso      CR1  1  0.0035429262  2.501758e-06
+   ODmso       HC  1  0.0004383984  1.0662378e-07
+   ODmso        H  1           0           0
+   ODmso      DUM  1           0           0
+   ODmso        S  1  0.0047613878  3.1345658e-06
+   ODmso     CU1+  1  0.0009744834  6.2058507e-08
+   ODmso     CU2+  1  0.0009744834  6.2058507e-08
+   ODmso       FE  1           0           0
+   ODmso     ZN2+  1  0.0009744834  8.4224118e-08
+   ODmso     MG2+  1  0.00038502816  5.0607287e-08
+   ODmso     CA2+  1  0.0015105684  6.117431e-07
+   ODmso        P  1  0.0057849528  4.0837775e-06
+   ODmso       AR  1  0.0037716558  2.7202067e-06
+   ODmso        F  1  0.0016354166  7.5607529e-07
+   ODmso       CL  1  0.0044611802  3.3902895e-06
+   ODmso       BR  1  0.0079245276  7.0146311e-06
+   ODmso     CMet  1  0.0044892949  3.814184e-06
+   ODmso     OMet  1  0.0022663291  1.3219615e-06
+   ODmso      NA+  1  0.00040451783  1.256947e-07
+   ODmso      CL-  1  0.00559911  8.9633324e-06
+   ODmso     CChl  1  0.0024441664  1.7475898e-06
+   ODmso    CLChl  1  0.0043430509  3.2161373e-06
+   ODmso     HChl  1  0.00029258328  5.6843478e-08
+   ODmso    SDmso  1  0.004897196  4.0192831e-06
+   ODmso    CDmso  1  0.0046722786  4.4747313e-06
+   ODmso    ODmso  1  0.0022707131  7.5144626e-07
+    CCl4        O  1  0.0024394475  2.3738805e-06
+    CCl4       OM  1  0.0024394475  2.3738805e-06
+    CCl4       OA  1  0.0024394475  3.1014e-06
+    CCl4       OE  1  0.0024394475  3.1014e-06
+    CCl4       OW  1  0.0026240987  4.4742864e-06
+    CCl4        N  1  0.0025317731  3.5865968e-06
+    CCl4       NT  1  0.0025317731  3.5865968e-06
+    CCl4       NL  1  0.0025317731  3.5865968e-06
+    CCl4       NR  1  0.0025317731  3.5865968e-06
+    CCl4       NZ  1  0.0025317731  3.5865968e-06
+    CCl4       NE  1  0.0025317731  3.5865968e-06
+    CCl4        C  1  0.002481507  5.0642416e-06
+    CCl4      CH0  1  0.002481507  5.0642416e-06
+    CCl4      CH1  1  0.0027677163  5.3288944e-06
+    CCl4      CH2  1  0.0035252992  6.0031978e-06
+    CCl4      CH3  1  0.0042459518  6.7700998e-06
+    CCl4      CH4  1  0.0058883216  1.6160362e-05
+    CCl4     CH2r  1  0.0035252992  6.0031978e-06
+    CCl4      CR1  1  0.0038135602  7.9561248e-06
+    CCl4       HC  1  0.0004718864  3.390864e-07
+    CCl4        H  1           0           0
+    CCl4      DUM  1           0           0
+    CCl4        S  1  0.0051250966  9.9685888e-06
+    CCl4     CU1+  1  0.0010489214  1.9735931e-07
+    CCl4     CU2+  1  0.0010489214  1.9735931e-07
+    CCl4       FE  1           0           0
+    CCl4     ZN2+  1  0.0010489214  2.6785069e-07
+    CCl4     MG2+  1  0.00041443936  1.6094198e-07
+    CCl4     CA2+  1  0.0016259564  1.9454738e-06
+    CCl4        P  1  0.0062268488  1.2987285e-05
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+    CCl4        F  1  0.0017603414  2.404481e-06
+    CCl4       CL  1  0.004801957  1.0781845e-05
+    CCl4       BR  1  0.0085298596  2.2308026e-05
+    CCl4     CMet  1  0.0048322193  1.212992e-05
+    CCl4     OMet  1  0.0024394475  4.20412e-06
+    CCl4      NA+  1  0.00043541779  3.99736e-07
+    CCl4      CL-  1  0.00602681  2.8505312e-05
+    CCl4     CChl  1  0.0026308693  5.5577088e-06
+    CCl4    CLChl  1  0.0046748042  1.0228004e-05
+    CCl4     HChl  1  0.00031493288  1.807744e-07
+    CCl4    SDmso  1  0.0052712788  1.2782179e-05
+    CCl4    CDmso  1  0.0050291806  1.4230602e-05
+    CCl4    ODmso  1  0.0024441664  2.3897596e-06
+    CCl4     CCl4  1  0.0026308693  7.5999462e-06
+   CLCl4        O  1  0.0041472796  3.0768825e-06
+   CLCl4       OM  1  0.0041472796  3.0768825e-06
+   CLCl4       OA  1  0.0041472796  4.01985e-06
+   CLCl4       OE  1  0.0041472796  4.01985e-06
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+   CLCl4        N  1  0.0043042414  4.6487332e-06
+   CLCl4       NT  1  0.0043042414  4.6487332e-06
+   CLCl4       NL  1  0.0043042414  4.6487332e-06
+   CLCl4       NR  1  0.0043042414  4.6487332e-06
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+   CLCl4       NE  1  0.0043042414  4.6487332e-06
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+   CLCl4     CU1+  1  0.0017832604  2.5580539e-07
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+   CLCl4     CMet  1  0.0082152062  1.572208e-05
+   CLCl4     OMet  1  0.0041472796  5.44913e-06
+   CLCl4      NA+  1  0.00074024929  5.18114e-07
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+   CLCl4    CLChl  1  0.0079475863  1.3256929e-05
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+   CLCl4     CCl4  1  0.0044727137  9.8505978e-06
+   CLCl4    CLCl4  1  0.0076040144  1.2767758e-05
+    FTFE        O  1  0.0016322592   8.611e-07
+    FTFE       OM  1  0.0016322592   8.611e-07
+    FTFE       OA  1  0.0016322592   1.125e-06
+    FTFE       OE  1  0.0016322592   1.125e-06
+    FTFE       OW  1  0.0017558112   1.623e-06
+    FTFE        N  1  0.0016940352   1.301e-06
+    FTFE       NT  1  0.0016940352   1.301e-06
+    FTFE       NL  1  0.0016940352   1.301e-06
+    FTFE       NR  1  0.0016940352   1.301e-06
+    FTFE       NZ  1  0.0016940352   1.301e-06
+    FTFE       NE  1  0.0016940352   1.301e-06
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+    FTFE      CR1  1  0.002551692   2.886e-06
+    FTFE       HC  1  0.000315744    1.23e-07
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+    FTFE        S  1  0.0034292544   3.616e-06
+    FTFE     CU1+  1  0.000701844   7.159e-08
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+    FTFE        P  1  0.004166448   4.711e-06
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+    FTFE     CMet  1  0.0032332872     4.4e-06
+    FTFE     OMet  1  0.0016322592   1.525e-06
+    FTFE      NA+  1  0.00029134248    1.45e-07
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+    FTFE    CLChl  1  0.0031279591  3.7101e-06
+    FTFE     HChl  1  0.0002107248  6.5574e-08
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+    FTFE    CDmso  1  0.003365076   5.162e-06
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+    FTFE     CCl4  1  0.0017603414  2.7568e-06
+    FTFE    CLCl4  1  0.0029927383  3.5732e-06
+    FTFE     FTFE  1  0.0011778624       1e-06
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+    CTFE       OA  1  0.0023009528  2.066625e-06
+    CTFE       OE  1  0.0023009528  2.066625e-06
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+    CTFE       HC  1  0.000445096  2.25951e-07
+    CTFE        H  1           0           0
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+    CTFE        S  1  0.0048341296  6.642592e-06
+    CTFE     CU1+  1  0.000989371  1.3151083e-07
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+    CTFE     CMet  1  0.0045578798  8.0828e-06
+    CTFE     OMet  1  0.0023009528  2.801425e-06
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+    CTFE    CLChl  1  0.0044094016  6.8154537e-06
+    CTFE     HChl  1  0.0002970532  1.2045944e-07
+    CTFE    SDmso  1  0.0049720126  8.5174342e-06
+    CTFE    CDmso  1  0.004743659  9.482594e-06
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+    CTFE     FTFE  1  0.0016604016   1.837e-06
+    CTFE     CTFE  1  0.0023406244  3.374569e-06
+   CHTFE        O  1  0.0040088324  4.3718047e-06
+   CHTFE       OM  1  0.0040088324  4.3718047e-06
+   CHTFE       OA  1  0.0040088324  5.711625e-06
+   CHTFE       OE  1  0.0040088324  5.711625e-06
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+   CHTFE        N  1  0.0041605544  6.605177e-06
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+   CHTFE     CMet  1  0.0079409609  2.23388e-05
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+   CHTFE     HChl  1  0.0005175406  3.329192e-07
+   CHTFE    SDmso  1  0.0086624833  2.3540018e-05
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+   CHTFE    ODmso  1  0.0040165871  4.4010482e-06
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+   CHTFE    CLCl4  1  0.0073501723  1.8141136e-05
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+    OTFE        O  1  0.0022619536  1.0565697e-06
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+    OTFE       OA  1  0.0022619536  1.380375e-06
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+    OTFE       OW  1  0.0024331696  1.991421e-06
+    OTFE        N  1  0.0023475616  1.596327e-06
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+    OTFE       NZ  1  0.0023475616  1.596327e-06
+    OTFE       NE  1  0.0023475616  1.596327e-06
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+   CUrea       AR  1  0.0055330599  1.1567923e-05
+   CUrea        F  1  0.0023991739  3.2152781e-06
+   CUrea       CL  1  0.0065445997  1.441751e-05
+   CUrea       BR  1  0.011625368  2.9830349e-05
+   CUrea     CMet  1  0.0065858443  1.622016e-05
+   CUrea     OMet  1  0.0033247294  5.62176e-06
+   CUrea      NA+  1  0.00059343203  5.34528e-07
+   CUrea      CL-  1  0.008213955  3.8117376e-05
+   CUrea     CChl  1  0.0035856186  7.4317824e-06
+   CUrea    CLChl  1  0.0063713027  1.3676913e-05
+   CUrea     HChl  1  0.00042922284  2.4173199e-07
+   CUrea    SDmso  1  0.0071842396  1.7092362e-05
+   CUrea    CDmso  1  0.0068542833  1.9029197e-05
+   CUrea    ODmso  1  0.0033311607  3.1955927e-06
+   CUrea     CCl4  1  0.0035856186  1.0162668e-05
+   CUrea    CLCl4  1  0.0060958731  1.3172244e-05
+   CUrea     FTFE  1  0.0023991739  3.6864e-06
+   CUrea     CTFE  1  0.0033820523  6.7719168e-06
+   CUrea    CHTFE  1  0.0058923767  1.8715853e-05
+   CUrea     OTFE  1  0.0033247294  4.5232128e-06
+   CUrea    CUrea  1  0.0048868488  1.3589545e-05
+   OUrea        O  1  0.0023123672  1.085761e-06
+   OUrea       OM  1  0.0023123672  1.085761e-06
+   OUrea       OA  1  0.0023123672  1.4185125e-06
+   OUrea       OE  1  0.0023123672  1.4185125e-06
+   OUrea       OW  1  0.0024873992  2.0464407e-06
+   OUrea        N  1  0.0023998832  1.6404309e-06
+   OUrea       NT  1  0.0023998832  1.6404309e-06
+   OUrea       NL  1  0.0023998832  1.6404309e-06
+   OUrea       NR  1  0.0023998832  1.6404309e-06
+   OUrea       NZ  1  0.0023998832  1.6404309e-06
+   OUrea       NE  1  0.0023998832  1.6404309e-06
+   OUrea        C  1  0.0023522356  2.3162733e-06
+   OUrea      CH0  1  0.0023522356  2.3162733e-06
+   OUrea      CH1  1  0.0026235352  2.4373197e-06
+   OUrea      CH2  1  0.0033416526  2.7457313e-06
+   OUrea      CH3  1  0.0040247636  3.0964955e-06
+   OUrea      CH4  1  0.005581576  7.3913958e-06
+   OUrea     CH2r  1  0.0033416526  2.7457313e-06
+   OUrea      CR1  1  0.003614897  3.6389574e-06
+   OUrea       HC  1  0.000447304  1.550907e-07
+   OUrea        H  1           0           0
+   OUrea      DUM  1           0           0
+   OUrea        S  1  0.0048581104  4.5594144e-06
+   OUrea     CU1+  1  0.000994279  9.0267831e-08
+   OUrea     CU2+  1  0.000994279  9.0267831e-08
+   OUrea       FE  1           0           0
+   OUrea     ZN2+  1  0.000994279  1.2250904e-07
+   OUrea     MG2+  1  0.0003928496  7.3611342e-08
+   OUrea     CA2+  1  0.001541254  8.8981713e-07
+   OUrea        P  1  0.005902468  5.9400999e-06
+   OUrea       AR  1  0.003848273  3.9567042e-06
+   OUrea        F  1  0.0016686384  1.099757e-06
+   OUrea       CL  1  0.0045518044  4.9313799e-06
+   OUrea       BR  1  0.008085506  1.0203203e-05
+   OUrea     CMet  1  0.0045804902  5.54796e-06
+   OUrea     OMet  1  0.0023123672  1.9228725e-06
+   OUrea      NA+  1  0.00041273518  1.828305e-07
+   OUrea      CL-  1  0.00571285  1.3037706e-05
+   OUrea     CChl  1  0.002493817  2.5419744e-06
+   OUrea    CLChl  1  0.0044312754  4.6780651e-06
+   OUrea     HChl  1  0.0002985268  8.2682257e-08
+   OUrea    SDmso  1  0.0049966774  5.8462889e-06
+   OUrea    CDmso  1  0.004767191  6.5087658e-06
+   OUrea    ODmso  1  0.0023168402  1.0930238e-06
+   OUrea     CCl4  1  0.002493817  3.4760491e-06
+   OUrea    CLCl4  1  0.0042397126  4.5054479e-06
+   OUrea     FTFE  1  0.0016686384  1.2609e-06
+   OUrea     CTFE  1  0.0023522356  2.3162733e-06
+   OUrea    CHTFE  1  0.0040981798  6.4015893e-06
+   OUrea     OTFE  1  0.0023123672  1.5471243e-06
+   OUrea    CUrea  1  0.0033988297  4.6481818e-06
+   OUrea    OUrea  1  0.0023639044  1.5898688e-06
+   NUrea        O  1  0.0027538667  1.7116085e-06
+   NUrea       OM  1  0.0027538667  1.7116085e-06
+   NUrea       OA  1  0.0027538667  2.2361625e-06
+   NUrea       OE  1  0.0027538667  2.2361625e-06
+   NUrea       OW  1  0.0029623175  3.2260371e-06
+   NUrea        N  1  0.0028580921  2.5859977e-06
+   NUrea       NT  1  0.0028580921  2.5859977e-06
+   NUrea       NL  1  0.0028580921  2.5859977e-06
+   NUrea       NR  1  0.0028580921  2.5859977e-06
+   NUrea       NZ  1  0.0028580921  2.5859977e-06
+   NUrea       NE  1  0.0028580921  2.5859977e-06
+   NUrea        C  1  0.0028013471  3.6514049e-06
+   NUrea      CH0  1  0.0028013471  3.6514049e-06
+   NUrea      CH1  1  0.0031244459  3.8422241e-06
+   NUrea      CH2  1  0.0039796732  4.3284084e-06
+   NUrea      CH3  1  0.0047932103  4.8813579e-06
+   NUrea      CH4  1  0.0066472644  1.1651897e-05
+   NUrea     CH2r  1  0.0039796732  4.3284084e-06
+   NUrea      CR1  1  0.0043050881  5.7365022e-06
+   NUrea       HC  1  0.0005327076  2.444871e-07
+   NUrea        H  1           0           0
+   NUrea      DUM  1           0           0
+   NUrea        S  1  0.0057856678  7.1875232e-06
+   NUrea     CU1+  1  0.0011841163  1.4229944e-07
+   NUrea     CU2+  1  0.0011841163  1.4229944e-07
+   NUrea       FE  1           0           0
+   NUrea     ZN2+  1  0.0011841163  1.9312493e-07
+   NUrea     MG2+  1  0.00046785624  1.1604193e-07
+   NUrea     CA2+  1  0.0018355251  1.4027199e-06
+   NUrea        P  1  0.0070294242  9.3640547e-06
+   NUrea       AR  1  0.0045830224  6.2374026e-06
+   NUrea        F  1  0.001987231  1.7336719e-06
+   NUrea       CL  1  0.0054208789  7.7738947e-06
+   NUrea       BR  1  0.0096292689  1.6084468e-05
+   NUrea     CMet  1  0.0054550416  8.74588e-06
+   NUrea     OMet  1  0.0027538667  3.0312425e-06
+   NUrea      NA+  1  0.00049153857  2.882165e-07
+   NUrea      CL-  1  0.0068036025  2.0552818e-05
+   NUrea     CChl  1  0.0029699607  4.0072032e-06
+   NUrea    CLChl  1  0.0052773373  7.3745658e-06
+   NUrea     HChl  1  0.00035552442  1.3034144e-07
+   NUrea    SDmso  1  0.0059506913  9.2161698e-06
+   NUrea    CDmso  1  0.0056773891  1.0260507e-05
+   NUrea    ODmso  1  0.0027591938  1.7230576e-06
+   NUrea     CCl4  1  0.0029699607  5.4796914e-06
+   NUrea    CLCl4  1  0.0050491995  7.1024496e-06
+   NUrea     FTFE  1  0.001987231  1.9877e-06
+   NUrea     CTFE  1  0.0028013471  3.6514049e-06
+   NUrea    CHTFE  1  0.0048806439  1.0091553e-05
+   NUrea     OTFE  1  0.0027538667  2.4389079e-06
+   NUrea    CUrea  1  0.0040477671  7.3274573e-06
+   NUrea    OUrea  1  0.0028152439  2.5062909e-06
+   NUrea    NUrea  1  0.0033527574  3.9509513e-06
+      SI        O  1  0.005773784  4.0566421e-06
+      SI       OM  1  0.005773784  4.0566421e-06
+      SI       OA  1  0.005773784  5.299875e-06
+      SI       OE  1  0.005773784  5.299875e-06
+      SI       OW  1  0.006210824  7.645953e-06
+      SI        N  1  0.005992304  6.129011e-06
+      SI       NT  1  0.005992304  6.129011e-06
+      SI       NL  1  0.005992304  6.129011e-06
+      SI       NR  1  0.005992304  6.129011e-06
+      SI       NZ  1  0.005992304  6.129011e-06
+      SI       NE  1  0.005992304  6.129011e-06
+      SI        C  1  0.005873332  8.654107e-06
+      SI      CH0  1  0.005873332  8.654107e-06
+      SI      CH1  1  0.006550744  9.106363e-06
+      SI      CH2  1  0.008343822  1.0258657e-05
+      SI      CH3  1  0.010049492  1.1569189e-05
+      SI      CH4  1  0.01393672  2.7615882e-05
+      SI     CH2r  1  0.008343822  1.0258657e-05
+      SI      CR1  1  0.00902609  1.3595946e-05
+      SI       HC  1  0.00111688  5.79453e-07
+      SI        H  1           0           0
+      SI      DUM  1           0           0
+      SI        S  1  0.012130288  1.7034976e-05
+      SI     CU1+  1  0.00248263  3.3726049e-07
+      SI     CU2+  1  0.00248263  3.3726049e-07
+      SI       FE  1           0           0
+      SI     ZN2+  1  0.00248263  4.5772076e-07
+      SI     MG2+  1  0.000980912  2.7502818e-07
+      SI     CA2+  1  0.00384838  3.3245527e-06
+      SI        P  1  0.01473796  2.2193521e-05
+      SI       AR  1  0.00960881  1.4783118e-05
+      SI        F  1  0.004166448  4.1089342e-06
+      SI       CL  1  0.011365468  1.8424721e-05
+      SI       BR  1  0.02018882  3.8121412e-05
+      SI     CMet  1  0.011437094  2.07284e-05
+      SI     OMet  1  0.005773784  7.184275e-06
+      SI      NA+  1  0.0010305646  6.83095e-07
+      SI      CL-  1   0.0142645  4.871174e-05
+      SI     CChl  1  0.0062268488  9.497376e-06
+      SI    CLChl  1  0.011064517  1.7478281e-05
+      SI     HChl  1  0.000745396  3.0891911e-07
+      SI    SDmso  1  0.012476278  2.1843023e-05
+      SI    CDmso  1  0.01190327  2.4318182e-05
+      SI    ODmso  1  0.0057849528  4.0837775e-06
+      SI     CCl4  1  0.0062268488  1.2987285e-05
+      SI    CLCl4  1  0.010586201  1.6833345e-05
+      SI     FTFE  1  0.004166448   4.711e-06
+      SI     CTFE  1  0.005873332  8.654107e-06
+      SI    CHTFE  1  0.010232806  2.3917747e-05
+      SI     OTFE  1  0.005773784  5.780397e-06
+      SI    CUrea  1  0.0084865884  1.736663e-05
+      SI    OUrea  1  0.005902468  5.9400999e-06
+      SI    NUrea  1  0.0070294242  9.3640547e-06
+      SI       SI  1  0.01473796  2.2193521e-05
+; Table 2.5.2.1
+;       GROMOS bond-stretching parameters
+;
+;
+;	Bond type code
+;	Force constant
+;	Ideal bond length
+;	Examples of usage in terms of non-bonded atom types
+;
+;
+;	ICB(H)[N]    CB[N] B0[N]
+;
+; H  -  OA      750     
+;
+; H  -  N (all) 895     
+;
+; HC  -  C      700     
+;
+; C - O (CO in heme)  2220
+;
+; C  - O        1200    
+;
+; C  - OM       1000    
+;
+; CR1  -  NR (6-ring)   1000    
+;
+; H  -  S       750     
+;
+; C  -  NT, NL  900     
+;
+; C, CR1  -  N, NR, CR1, C (peptide, 5-ring)       1000    
+;
+; C  -  N, NZ, NE       900     
+;
+; C  -  NR (no H) (6-ring)      1000    
+;
+; C  -  OA      900     
+;
+; C  -  NR (heme)       1000    
+;
+; CH2  -  C, CR1 (6-ring)       800     
+;
+; C, CR1  -  CH2, C, CR1 (6-ring)       1000    
+;
+; C, CR1, CH2  -  NR (6-ring)   800     
+;
+; CHn  -  OA    800     
+;
+; CHn  -  OM    900     
+;
+; CHn  -  OA (sugar)    600     
+;
+; CHn  -  N, NT, NL, NZ, NE     900     
+;
+; CHn  -  NR (5-ring)   600     
+;
+; CHn  -   NR (6-ring)  800     
+;
+; O, OM  -   P     900     
+;
+; O  -  S       900     
+;
+; CHn  -   CHn (sugar)  600     
+;
+; C, CHn  -   C, CHn    800     
+;
+; OA  -   P     600     
+;
+; OA  -   SI    600     
+;
+; FE  -  C (Heme)
+;
+; CH3  -   S    900     
+;
+; CH2  -   S    900     
+;
+; CH1  -   SI   600     
+;
+; NR  -   FE    120    
+;
+; NR (heme)  -  FE   120
+;
+; S  -   S      1000    
+;
+; NR  -  FE     126
+;
+; HWat  -   OWat        1110    
+;
+; HChl  -   CChl        700     
+;
+; CChl  -   CLChl       1200    
+;
+; ODmso  -   SDmso      900     
+;
+; SDmso  -   CDmso      890     
+;
+; CCl4  -   CLCl4       1200    
+;
+; CUrea  -  OUrea       1000
+;
+; CUrea  -  NUrea       900
+;
+; HWat  -   HWat        1110    
+;
+; HChl  -   CLChl        700    
+;
+; CLChl -   CLChl       1200    
+;
+; ODmso -   CDmso        890    
+;
+; CDmso -   CDmso        890    
+;
+; HMet  -   CMet         820    
+;
+; CLCl4 -   CLCl4       1200    
+;
+;---
+;       Table 2.5.3.1.
+;       GROMOS bond-angle bending parameters
+; 
+; 
+; Bond-angle type code
+; Force constant
+; Ideal bond angle
+; Example of usage in terms of non-bonded atom types
+; 
+; 
+;  ICT(H)[N]  CT[N]  (T0[N])
+;
+; NR(heme)  -  FE  -  C          90
+;
+; NR(heme)  -  FE  -  NR(heme)  100     
+;
+; H  -  S  -  CH2       95      
+;
+; CH2  -  S  -  CH3     110     
+;
+; OA  -  P  -  OA       95      
+;
+; CH2  -  S  -  S       110     
+;
+; NR, C, CR1(5-ring)    100     
+;
+; CHn  - CHn - CHn, NR(6-ring) (sugar)  60      
+;
+; CHn, OA  - CHn  - OA, NR(ring) (sugar)        68      
+;
+; H -  NL, NT  -  H, CHn  - OA  - CHn(sugar)    80      
+;
+; H  -  NL  -  C, CHn          H  -  NT  -  CHn 90      
+;
+; X  -  OA, SI  -  X    95      
+;
+; CHn,C  -  CHn  -  C, CHn, OA, OM, N, NE       110     
+;
+; OM  -  P  -  OA       95      
+;
+; CHn  -  CHn  -  C, CHn, OA, NR, NT, NL        110     
+;
+; CHn  -  CH2  -  S     110     
+;
+; NR(heme)  -  FE  - NR 10      
+;
+; H  -  N  -  CHn       90      
+;
+; CHn, C  -  C  -  OA, N, NT, NL        120     
+;
+; H  -  NE  -  CH2      90      
+;
+; CH2  -  N  -  CH1     120     
+;
+; CH3 -  N  -  C, CHn  - C  - OM        120     
+;
+; H  -  NT, NZ, NE  -  C        70      
+;
+; H  -  NT, NZ  -  H    80      
+;
+; H - N - CH3, H, HC - 6-ring, H - NT - CHn     90      
+;
+; P, SI  -  OA  -  CHn, P       95      
+;
+; N, C, CR1 (6-ring, no H)      100     
+;
+; NZ  -  C  -  NZ, NE   120     
+;
+; OM  - P  -  OM        140     
+;
+; O  -  C  -  CHn, C          CH3  -  N  -  CHn 120     
+;
+; CH1, CH2  -  N  -  C  120     
+;
+; H  - N  - C   70      
+;
+; O  - C  - OA, N, NT, NL   C - NE - CH2        120     
+;
+; FE  - NR  - CR1 (5-ring)      60      
+;
+; -     120     
+;
+; H, HC  - 5-ring       90      
+;
+; X(noH)  - 5-ring      100     
+;
+; OM  - C  - OM 120     
+;
+; 5, 6 ring connnection 100     
+;
+; SI  - OA  - SI        95      
+;
+; Fe  -  C  -  O (heme) 57
+;
+; HWat  - OWat  - HWat  92      
+;
+; HChl  - CChl  - CLChl 105     
+;
+; CLChl  - CChl  - CLChl        131     
+;
+; CDmso  - SDmso  - CDmso       110     
+;
+; CDmso  - SDmso  -  ODmso      110     
+;
+; HMet  - OMet  - CMet  95      
+;
+; CLCl4  - CCl4  - CLCl4        131     
+;
+; FTFE  -  CTFE  -  FTFE        100
+;
+; HTFE  -  OTFE  -  CHTFE        85
+;
+; OTFE  -  CHTFE  -  CTFE        97
+;
+; CHTFE  -  CTFE  -  FTFE        95
+;
+; NUrea  -  CUrea  -  NUrea     120
+;
+; OUrea  -  CUrea  -  NUrea     120
+;
+;       Table 2.5.4.1
+;       GROMOS improper (harmonic) dihedral angle parameters
+; 
+; 
+; Improper dihedral-angle type code
+; Force constant
+; Ideal improper dihedral angle
+; Example of usage
+; 
+; 
+; ICQ(H)[N] CQ[N] (Q0[N])
+;
+; planar groups 40      
+;
+; tetrahedral centres   80      
+;
+; heme iron     160     
+;
+;       Table 2.5.5.1 (Note: changes with respect to the 43A1 table)
+;       GROMOS (trigonometric) dihedral torsional angle parameters
+; 
+; 
+; Dihedral-angle type code
+; Force constant
+; Phase shift
+; Multiplicity
+; Example of usage in terms of non-bonded atom types
+; 
+; 
+; ICP(H)[N]  CP[N] PD[N] NP[N]
+; 
+; CHn-CHn-CHn-OA (sugar)  0.6
+;
+; OA-CHn-OA-CHn,H (beta sugar) 0.8
+;
+; OA-CHn-CHn-OA (sugar)	1.2
+;
+; N-CHn-CHn-OA (lipid)	1.4
+;
+; OA-CHn-CHn-OA (sugar)	2.2
+;
+; OA-CHn-OA-CHn,H (alpha sugar)  2.3
+;
+; P-O5*-C5*-C4* (dna)	0.7
+;
+; O5*-C5*-C4*-O4* (dna)	1.3
+;
+; C1-C2-CAB-CBB	(heme)	0.4
+;
+; -C-C-	1.4
+;
+; -C-OA,OE- (at ring)	1.7
+;
+; -C-OA,OE- (carboxyl)	4.0
+;
+; CHn-OE-C-CHn (ester lipid)	5.7
+;
+; -C-N,NT,NE,NZ,NR-	8.0
+;
+; -C-CR1- (6-ring)	10.0
+;
+; -CH1(sugar)-NR(base)	0.0
+;
+; O-CH1-CHn-no O	0.1
+;
+; O-CH1-CHn-O	0.5
+;
+; -OA-P-	0.75
+;
+; O-P-O- (dna, lipids)	1.2
+;
+; -S-S-	4.0
+;
+; -OA-P-	0.25
+;
+; -CHn-OA(no sugar)- 0.3
+;
+; HTFE-OTFE-CHTFE-CTFE	0.3
+;
+; O5*-C5*-C4*-O4* (dna)	0.6
+;
+; -CH2-S-	0.7
+;
+; O-P-O- (dna, lipids)	0.8
+;
+; OA-CHn-OA-CHn,H (alpha sugar)	0.9
+;
+; -C,CHn,SI-	0.9
+;
+; CHn-CHn-OA-H (sugar)	0.9
+;
+; HC-C-S-	1.0
+;
+; AO-CHn-OA-CHn,H (beta sugar)
+;
+; HC-C-C-	1.3
+;
+; -CHn,SI-CHn-	1.4
+;
+; OA-CHn-CHn-OA (sugar)	1.8
+;
+; N-CHn-CHn-OA (lipid)	2.1
+;
+; OA-CHn-CHn-OA (sugar)	2.3
+;
+; -NR-FE-	0.0
+;
+; -CHn-N,NE-	0.24
+;
+; -CHn-C,NR(ring), CR1-	0.24
+;
+; -CHn-NT-	0.9
+;
+; get the constraint distances for dummy atom constructions
+ 
+; These constraints are used for vsite constructions as generated by pdb2gmx.
+; Values depend on the details of the forcefield, vis. bondlengths and angles
+; These parameters are designed to be used with the GROMOS96 forcefields
+; G43a1, G43a2 and G43b1.
+
+; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass,
+; since an increased hydrogen mass translates into increased momentum of
+; inertia which translates into a larger distance between the dummy masses.
+; now the constraints for the rigid NH3 groups
+; now the constraints for the rigid CH3 groups
+; and the angle-constraints for OH and SH groups in proteins:
+ 
+[ constrainttypes ]
+; now the constraints for the rigid NH3 groups
+ MNH3    C    2   0.144494
+ MNH3  CH1    2   0.158002
+ MNH3  CH2    2   0.158002
+ MNH3 MNH3    2   0.079442
+; and the angle-constraints for OH and SH groups in proteins:
+  CH2    H    2   0.19849
+  CH1    H    2   0.19849
+    C    H    2   0.19849
+    P    H    2   0.21603
+                                                                             
+; bond-, angle- and dihedraltypes for specbonds:
+[ bondtypes ]
+S      S       2    0.2040  5.0300e+06
+NR     FE      2    0.198  0.6400e+06
+
+[ angletypes ]
+CH1    CH2    S     2   113.00      545.00
+CH2    S      S     2   104.00      490.00
+CR1    NR    FE     2	125.00      375.00
+NR     FE    NR     2   115.00       50.00
+
+[ dihedraltypes ]
+S      S      1   0.000       16.7          2
+NR     FE     1   0.000        0.0          4
+CH2    S      1   0.000       2.93          3
+
+[ atomtypes ]
+;name     mass     charge ptype  c6           c12
+;
+   LO    15.9994    0.000  A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS
+  LOM    15.9994    0.000  A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS
+  LNL    14.0067    0.000  A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS
+   LC    12.0110    0.000  A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS
+  LH1    13.0190    0.000  A 4.03100e-03 1.21400e-05 ;CH1, OPLS
+  LH2    14.0270    0.000  A 7.00200e-03 2.48300e-05 ;CH2, OPLS
+   LP    30.9738    0.000  A 9.16000e-03 2.50700e-05 ;phosphor, OPLS
+  LOS    15.9994    0.000  A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS
+  LP2    14.0270    0.000  A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ
+  LP3    15.0350    0.000  A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ
+  LC3    15.0350    0.000  A 9.35700e-03 3.60900e-05 ;CH3, OPLS
+  LC2    14.0270    0.000  A 5.94700e-03 1.79000e-05 ;CH2, OPLS
+
+[ nonbond_params ]
+  ; i    j    func    c6           c12
+LO	LO	1	2.364000e-03	1.590000e-06
+LO	LOM	1	2.364000e-03	1.590000e-06
+LO	LNL	1	2.815403e-03	2.506410e-06
+LO	LC	1	3.399299e-03	4.648452e-06
+LO	LH1	1	3.086954e-03	4.393472e-06
+LO	LH2	1	4.068505e-03	6.283287e-06
+LO	LP	1	4.653411e-03	6.313580e-06
+LO	LOS	1	2.461490e-03	1.723404e-06
+LO	LP2	1	3.726410e-03	6.001125e-06
+LO	LP3	1	4.555088e-03	7.336313e-06
+LO	LC3	1	4.703185e-03	7.575163e-06
+LO	LC2	1	3.749494e-03	5.334885e-06
+LOM	LO	1	2.364000e-03	1.590000e-06
+LOM	LOM	1	2.364000e-03	1.590000e-06
+LOM	LNL	1	2.815403e-03	2.506410e-06
+LOM	LC	1	3.399299e-03	4.648452e-06
+LOM	LH1	1	3.086954e-03	4.393472e-06
+LOM	LH2	1	4.068505e-03	6.283287e-06
+LOM	LP	1	4.653411e-03	6.313580e-06
+LOM	LOS	1	2.461490e-03	1.723404e-06
+LOM	LP2	1	3.726410e-03	6.001125e-06
+LOM	LP3	1	4.555088e-03	7.336313e-06
+LOM	LC3	1	4.703185e-03	7.575163e-06
+LOM	LC2	1	3.749494e-03	5.334885e-06
+LNL	LO	1	2.815403e-03	2.506410e-06
+LNL	LOM	1	2.815403e-03	2.506410e-06
+LNL	LNL	1	3.353000e-03	3.951000e-06
+LNL	LC	1	4.048390e-03	7.327625e-06
+LNL	LH1	1	3.676404e-03	6.925687e-06
+LNL	LH2	1	4.845380e-03	9.904713e-06
+LNL	LP	1	5.541974e-03	9.952465e-06
+LNL	LOS	1	2.931508e-03	2.716702e-06
+LNL	LP2	1	4.437963e-03	9.459924e-06
+LNL	LP3	1	5.424876e-03	1.156466e-05
+LNL	LC3	1	5.601251e-03	1.194117e-05
+LNL	LC2	1	4.465455e-03	8.409691e-06
+LC	LO	1	3.399299e-03	4.648452e-06
+LC	LOM	1	3.399299e-03	4.648452e-06
+LC	LNL	1	4.048390e-03	7.327625e-06
+LC	LC	1	4.888000e-03	1.359000e-05
+LC	LH1	1	4.438865e-03	1.284456e-05
+LC	LH2	1	5.850280e-03	1.836953e-05
+LC	LP	1	6.691343e-03	1.845810e-05
+LC	LOS	1	3.539483e-03	5.038464e-06
+LC	LP2	1	5.358368e-03	1.754461e-05
+LC	LP3	1	6.549960e-03	2.144811e-05
+LC	LC3	1	6.762914e-03	2.214640e-05
+LC	LC2	1	5.391561e-03	1.559683e-05
+LH1	LO	1	3.086954e-03	4.393472e-06
+LH1	LOM	1	3.086954e-03	4.393472e-06
+LH1	LNL	1	3.676404e-03	6.925687e-06
+LH1	LC	1	4.438865e-03	1.284456e-05
+LH1	LH1	1	4.031000e-03	1.214000e-05
+LH1	LH2	1	5.312727e-03	1.736192e-05
+LH1	LP	1	6.076509e-03	1.744562e-05
+LH1	LOS	1	3.214258e-03	4.762092e-06
+LH1	LP2	1	4.866014e-03	1.658225e-05
+LH1	LP3	1	5.948117e-03	2.027163e-05
+LH1	LC3	1	6.141504e-03	2.093162e-05
+LH1	LC2	1	4.896157e-03	1.474130e-05
+LH2	LO	1	4.068505e-03	6.283287e-06
+LH2	LOM	1	4.068505e-03	6.283287e-06
+LH2	LNL	1	4.845380e-03	9.904713e-06
+LH2	LC	1	5.850280e-03	1.836953e-05
+LH2	LH1	1	5.312727e-03	1.736192e-05
+LH2	LH2	1	7.002000e-03	2.483000e-05
+LH2	LP	1	8.008640e-03	2.494971e-05
+LH2	LOS	1	4.236287e-03	6.810466e-06
+LH2	LP2	1	6.413247e-03	2.371497e-05
+LH2	LP3	1	7.839423e-03	2.899130e-05
+LH2	LC3	1	8.094301e-03	2.993518e-05
+LH2	LC2	1	6.452976e-03	2.108215e-05
+LP	LO	1	4.653411e-03	6.313580e-06
+LP	LOM	1	4.653411e-03	6.313580e-06
+LP	LNL	1	5.541974e-03	9.952465e-06
+LP	LC	1	6.691343e-03	1.845810e-05
+LP	LH1	1	6.076509e-03	1.744562e-05
+LP	LH2	1	8.008640e-03	2.494971e-05
+LP	LP	1	9.159999e-03	2.507000e-05
+LP	LOS	1	4.845315e-03	6.843301e-06
+LP	LP2	1	7.335246e-03	2.382930e-05
+LP	LP3	1	8.966454e-03	2.913107e-05
+LP	LC3	1	9.257976e-03	3.007950e-05
+LP	LC2	1	7.380685e-03	2.118379e-05
+LOS	LO	1	2.461490e-03	1.723404e-06
+LOS	LOM	1	2.461490e-03	1.723404e-06
+LOS	LNL	1	2.931508e-03	2.716702e-06
+LOS	LC	1	3.539483e-03	5.038464e-06
+LOS	LH1	1	3.214258e-03	4.762092e-06
+LOS	LH2	1	4.236287e-03	6.810466e-06
+LOS	LP	1	4.845315e-03	6.843301e-06
+LOS	LOS	1	2.563000e-03	1.868000e-06
+LOS	LP2	1	3.880085e-03	6.504630e-06
+LOS	LP3	1	4.742937e-03	7.951842e-06
+LOS	LC3	1	4.897141e-03	8.210733e-06
+LOS	LC2	1	3.904121e-03	5.782491e-06
+LP2	LO	1	3.726410e-03	6.001125e-06
+LP2	LOM	1	3.726410e-03	6.001125e-06
+LP2	LNL	1	4.437963e-03	9.459924e-06
+LP2	LC	1	5.358368e-03	1.754461e-05
+LP2	LH1	1	4.866014e-03	1.658225e-05
+LP2	LH2	1	6.413247e-03	2.371497e-05
+LP2	LP	1	7.335246e-03	2.382930e-05
+LP2	LOS	1	3.880085e-03	6.504630e-06
+LP2	LP2	1	5.874000e-03	2.265000e-05
+LP2	LP3	1	7.180257e-03	2.768939e-05
+LP2	LC3	1	7.413704e-03	2.859088e-05
+LP2	LC2	1	5.910387e-03	2.013542e-05
+LP3	LO	1	4.555088e-03	7.336313e-06
+LP3	LOM	1	4.555088e-03	7.336313e-06
+LP3	LNL	1	5.424876e-03	1.156466e-05
+LP3	LC	1	6.549960e-03	2.144811e-05
+LP3	LH1	1	5.948117e-03	2.027163e-05
+LP3	LH2	1	7.839423e-03	2.899130e-05
+LP3	LP	1	8.966454e-03	2.913107e-05
+LP3	LOS	1	4.742937e-03	7.951842e-06
+LP3	LP2	1	7.180257e-03	2.768939e-05
+LP3	LP3	1	8.776999e-03	3.385000e-05
+LP3	LC3	1	9.062361e-03	3.495206e-05
+LP3	LC2	1	7.224736e-03	2.461534e-05
+LC3	LO	1	4.703185e-03	7.575163e-06
+LC3	LOM	1	4.703185e-03	7.575163e-06
+LC3	LNL	1	5.601251e-03	1.194117e-05
+LC3	LC	1	6.762914e-03	2.214640e-05
+LC3	LH1	1	6.141504e-03	2.093162e-05
+LC3	LH2	1	8.094301e-03	2.993518e-05
+LC3	LP	1	9.257976e-03	3.007950e-05
+LC3	LOS	1	4.897141e-03	8.210733e-06
+LC3	LP2	1	7.413704e-03	2.859088e-05
+LC3	LP3	1	9.062361e-03	3.495206e-05
+LC3	LC3	1	9.357000e-03	3.609000e-05
+LC3	LC2	1	7.459630e-03	2.541675e-05
+LC2	LO	1	3.749494e-03	5.334885e-06
+LC2	LOM	1	3.749494e-03	5.334885e-06
+LC2	LNL	1	4.465455e-03	8.409691e-06
+LC2	LC	1	5.391561e-03	1.559683e-05
+LC2	LH1	1	4.896157e-03	1.474130e-05
+LC2	LH2	1	6.452976e-03	2.108215e-05
+LC2	LP	1	7.380685e-03	2.118379e-05
+LC2	LOS	1	3.904121e-03	5.782491e-06
+LC2	LP2	1	5.910387e-03	2.013542e-05
+LC2	LP3	1	7.224736e-03	2.461534e-05
+LC2	LC3	1	7.459630e-03	2.541675e-05
+LC2	LC2	1	5.947000e-03	1.790000e-05
+;; paramaters for Lipid-GROMOS96 interactions
+LO	O	1	2.312414e-03	1.085806e-06
+LO	OM	1	2.312414e-03	1.085806e-06
+LO	OA	1	2.312414e-03	1.547188e-06
+LO	OW	1	2.487449e-03	2.046525e-06
+LO	N	1	2.399932e-03	2.450030e-06
+LO	NT	1	2.399932e-03	2.837142e-06
+LO	NL	1	2.399932e-03	3.868601e-06
+LO	NR	1	2.399932e-03	2.321413e-06
+LO	NZ	1	2.399932e-03	2.708525e-06
+LO	NE	1	2.399932e-03	2.501729e-06
+LO	C	1	2.352283e-03	2.316369e-06
+LO	CH1	1	2.989218e-03	4.253191e-06
+LO	CH2	1	4.098263e-03	6.401853e-06
+LO	CH3	1	4.841677e-03	7.305955e-06
+LO	CH4	1	5.581689e-03	7.391700e-06
+LO	CR1	1	3.610108e-03	4.902581e-06
+LO	HC	1	4.473131e-04	1.550971e-07
+LO	H	1	0.000000e+00	0.000000e+00
+LO	DUM	1	0.000000e+00	0.000000e+00
+LO	S	1	4.858208e-03	4.559603e-06
+LO	CU1+	1	9.942991e-04	2.837142e-07
+LO	CU2+	1	9.942991e-04	5.158554e-07
+LO	FE	1	0.000000e+00	0.000000e+00
+LO	ZN2+	1	9.942991e-04	1.225141e-07
+LO	MG2+	1	3.928576e-04	7.361437e-08
+LO	CA2+	1	1.541285e-03	8.898538e-07
+LO	P	1	5.902587e-03	5.940345e-06
+LO	AR	1	3.848351e-03	3.956867e-06
+LO	F	1	1.668672e-03	1.099802e-06
+LO	CL	1	4.551897e-03	4.931584e-06
+LO	BR	1	1.669645e-03	1.020362e-05
+LO	NA+	1	4.127435e-04	1.828380e-07
+LO	CL-	1	5.712966e-03	1.303824e-05
+LOM	O	1	2.312414e-03	1.085806e-06
+LOM	OM	1	2.312414e-03	1.085806e-06
+LOM	OA	1	2.312414e-03	1.547188e-06
+LOM	OW	1	2.487449e-03	2.046525e-06
+LOM	N	1	2.399932e-03	2.450030e-06
+LOM	NT	1	2.399932e-03	2.837142e-06
+LOM	NL	1	2.399932e-03	3.868601e-06
+LOM	NR	1	2.399932e-03	2.321413e-06
+LOM	NZ	1	2.399932e-03	2.708525e-06
+LOM	NE	1	2.399932e-03	2.501729e-06
+LOM	C	1	2.352283e-03	2.316369e-06
+LOM	CH1	1	2.989218e-03	4.253191e-06
+LOM	CH2	1	4.098263e-03	6.401853e-06
+LOM	CH3	1	4.841677e-03	7.305955e-06
+LOM	CH4	1	5.581689e-03	7.391700e-06
+LOM	CR1	1	3.610108e-03	4.902581e-06
+LOM	HC	1	4.473131e-04	1.550971e-07
+LOM	H	1	0.000000e+00	0.000000e+00
+LOM	DUM	1	0.000000e+00	0.000000e+00
+LOM	S	1	4.858208e-03	4.559603e-06
+LOM	CU1+	1	9.942991e-04	2.837142e-07
+LOM	CU2+	1	9.942991e-04	5.158554e-07
+LOM	FE	1	0.000000e+00	0.000000e+00
+LOM	ZN2+	1	9.942991e-04	1.225141e-07
+LOM	MG2+	1	3.928576e-04	7.361437e-08
+LOM	CA2+	1	1.541285e-03	8.898538e-07
+LOM	P	1	5.902587e-03	5.940345e-06
+LOM	AR	1	3.848351e-03	3.956867e-06
+LOM	F	1	1.668672e-03	1.099802e-06
+LOM	CL	1	4.551897e-03	4.931584e-06
+LOM	BR	1	1.669645e-03	1.020362e-05
+LOM	NA+	1	4.127435e-04	1.828380e-07
+LOM	CL-	1	5.712966e-03	1.303824e-05
+LNL	O	1	2.753966e-03	2.236176e-06
+LNL	OM	1	2.753966e-03	6.098301e-06
+LNL	OA	1	2.753966e-03	2.438923e-06
+LNL	OW	1	2.962425e-03	3.226057e-06
+LNL	N	1	2.858195e-03	2.586014e-06
+LNL	NT	1	2.858195e-03	2.586014e-06
+LNL	NL	1	2.858195e-03	2.586014e-06
+LNL	NR	1	2.858195e-03	3.659378e-06
+LNL	NZ	1	2.858195e-03	2.586014e-06
+LNL	NE	1	2.858195e-03	2.586014e-06
+LNL	C	1	2.801448e-03	3.651428e-06
+LNL	CH1	1	3.560005e-03	6.704553e-06
+LNL	CH2	1	4.880820e-03	1.009161e-05
+LNL	CH3	1	5.766189e-03	1.151680e-05
+LNL	CH4	1	6.647504e-03	1.165197e-05
+LNL	CR1	1	4.299453e-03	7.728225e-06
+LNL	HC	1	5.327269e-04	2.444886e-07
+LNL	H	1	0.000000e+00	0.000000e+00
+LNL	DUM	1	0.000000e+00	0.000000e+00
+LNL	S	1	5.785877e-03	7.187567e-06
+LNL	CU1+	1	1.184159e-03	1.423003e-07
+LNL	CU2+	1	1.184159e-03	1.423003e-07
+LNL	FE	1	0.000000e+00	0.000000e+00
+LNL	ZN2+	1	1.184159e-03	1.931261e-07
+LNL	MG2+	1	4.678731e-04	1.160426e-07
+LNL	CA2+	1	1.835592e-03	1.402729e-06
+LNL	P	1	7.029678e-03	9.364112e-06
+LNL	AR	1	4.583188e-03	6.237441e-06
+LNL	F	1	1.987303e-03	2.438923e-06
+LNL	CL	1	5.421075e-03	7.773943e-06
+LNL	BR	1	1.988461e-03	1.608457e-05
+LNL	NA+	1	4.915563e-04	2.882183e-07
+LNL	CL-	1	6.803848e-03	2.055294e-05
+LC	O	1	3.325121e-03	3.174412e-06
+LC	OM	1	3.325121e-03	3.174412e-06
+LC	OA	1	3.325121e-03	4.147269e-06
+LC	OW	1	3.576812e-03	5.691897e-06
+LC	N	1	3.450966e-03	4.796087e-06
+LC	NT	1	3.450966e-03	4.796087e-06
+LC	NL	1	3.450966e-03	4.796087e-06
+LC	NR	1	3.450966e-03	4.796087e-06
+LC	NZ	1	3.450966e-03	4.796087e-06
+LC	NE	1	3.450966e-03	4.796087e-06
+LC	C	1	3.382450e-03	6.772030e-06
+LC	CH1	1	4.298327e-03	1.243444e-05
+LC	CH2	1	5.893070e-03	1.871617e-05
+LC	CH3	1	6.962059e-03	2.135936e-05
+LC	CH4	1	8.026154e-03	2.161004e-05
+LC	CR1	1	5.191131e-03	1.433296e-05
+LC	HC	1	6.432110e-04	4.534348e-07
+LC	H	1	0.000000e+00	0.000000e+00
+LC	DUM	1	0.000000e+00	0.000000e+00
+LC	S	1	6.985830e-03	1.333025e-05
+LC	CU1+	1	1.429746e-03	2.639138e-07
+LC	CU2+	1	1.429746e-03	2.639138e-07
+LC	FE	1	0.000000e+00	0.000000e+00
+LC	ZN2+	1	1.429746e-03	3.581766e-07
+LC	MG2+	1	5.649070e-04	2.152156e-07
+LC	CA2+	1	2.216281e-03	2.601536e-06
+LC	P	1	8.487588e-03	1.736692e-05
+LC	AR	1	5.533711e-03	1.156812e-05
+LC	F	1	2.399456e-03	3.215332e-06
+LC	CL	1	6.545370e-03	1.441775e-05
+LC	BR	1	2.400855e-03	2.983085e-05
+LC	NA+	1	5.935018e-04	5.345370e-07
+LC	CL-	1	8.214922e-03	3.811801e-05
+LH1	O	1	3.019592e-03	3.000288e-06
+LH1	OM	1	3.019592e-03	3.000288e-06
+LH1	OA	1	3.019592e-03	3.919781e-06
+LH1	OW	1	3.248157e-03	5.379683e-06
+LH1	N	1	3.133874e-03	4.533010e-06
+LH1	NT	1	3.133874e-03	4.533010e-06
+LH1	NL	1	3.133874e-03	4.533010e-06
+LH1	NR	1	3.133874e-03	4.533010e-06
+LH1	NZ	1	3.133874e-03	4.533010e-06
+LH1	NE	1	3.133874e-03	4.533010e-06
+LH1	C	1	3.071654e-03	6.400568e-06
+LH1	CH1	1	3.903375e-03	1.175238e-05
+LH1	CH2	1	5.351585e-03	1.768954e-05
+LH1	CH3	1	6.322350e-03	2.018775e-05
+LH1	CH4	1	7.288670e-03	2.042468e-05
+LH1	CR1	1	4.714144e-03	1.354677e-05
+LH1	HC	1	5.841095e-04	4.285628e-07
+LH1	H	1	0.000000e+00	0.000000e+00
+LH1	DUM	1	0.000000e+00	0.000000e+00
+LH1	S	1	6.343937e-03	1.259905e-05
+LH1	CU1+	1	1.298374e-03	2.494375e-07
+LH1	CU2+	1	1.298374e-03	2.494375e-07
+LH1	FE	1	0.000000e+00	0.000000e+00
+LH1	ZN2+	1	1.298374e-03	3.385298e-07
+LH1	MG2+	1	5.130005e-04	2.034105e-07
+LH1	CA2+	1	2.012638e-03	2.458836e-06
+LH1	P	1	7.707705e-03	1.641430e-05
+LH1	AR	1	5.025246e-03	1.093358e-05
+LH1	F	1	2.178982e-03	3.038963e-06
+LH1	CL	1	5.943949e-03	1.362690e-05
+LH1	BR	1	2.180252e-03	2.819455e-05
+LH1	NA+	1	5.389680e-04	5.052163e-07
+LH1	CL-	1	7.460094e-03	3.602715e-05
+LH2	O	1	3.979723e-03	4.290836e-06
+LH2	OM	1	3.979723e-03	4.290836e-06
+LH2	OA	1	3.979723e-03	5.605842e-06
+LH2	OW	1	4.280964e-03	7.693708e-06
+LH2	N	1	4.130344e-03	6.482845e-06
+LH2	NT	1	4.130344e-03	6.482845e-06
+LH2	NL	1	4.130344e-03	6.482845e-06
+LH2	NR	1	4.130344e-03	6.482845e-06
+LH2	NZ	1	4.130344e-03	6.482845e-06
+LH2	NE	1	4.130344e-03	6.482845e-06
+LH2	C	1	4.048340e-03	9.153718e-06
+LH2	CH1	1	5.144521e-03	1.680756e-05
+LH2	CH2	1	7.053215e-03	2.529854e-05
+LH2	CH3	1	8.332650e-03	2.887133e-05
+LH2	CH4	1	9.606229e-03	2.921018e-05
+LH2	CR1	1	6.213088e-03	1.937379e-05
+LH2	HC	1	7.698372e-04	6.129055e-07
+LH2	H	1	0.000000e+00	0.000000e+00
+LH2	DUM	1	0.000000e+00	0.000000e+00
+LH2	S	1	8.361101e-03	1.801842e-05
+LH2	CU1+	1	1.711214e-03	3.567309e-07
+LH2	CU2+	1	1.711214e-03	3.567309e-07
+LH2	FE	1	0.000000e+00	0.000000e+00
+LH2	ZN2+	1	1.711214e-03	4.841455e-07
+LH2	MG2+	1	6.761179e-04	2.909059e-07
+LH2	CA2+	1	2.652591e-03	3.516483e-06
+LH2	P	1	1.015850e-02	2.347478e-05
+LH2	AR	1	6.623110e-03	1.563656e-05
+LH2	F	1	2.871827e-03	4.346147e-06
+LH2	CL	1	7.833931e-03	1.948840e-05
+LH2	BR	1	2.873501e-03	4.032220e-05
+LH2	NA+	1	7.103421e-04	7.225308e-07
+LH2	CL-	1	9.832160e-03	5.152392e-05
+LP	O	1	4.551867e-03	5.632869e-06
+LP	OM	1	4.551867e-03	1.536146e-05
+LP	OA	1	4.551867e-03	6.143583e-06
+LP	OW	1	4.896415e-03	8.126353e-06
+LP	N	1	4.724141e-03	6.514101e-06
+LP	NT	1	4.724141e-03	6.514101e-06
+LP	NL	1	4.724141e-03	6.514101e-06
+LP	NR	1	4.724141e-03	9.217878e-06
+LP	NZ	1	4.724141e-03	6.514101e-06
+LP	NE	1	4.724141e-03	6.514101e-06
+LP	C	1	4.630347e-03	9.197850e-06
+LP	CH1	1	5.884121e-03	1.688859e-05
+LP	CH2	1	8.067218e-03	2.542051e-05
+LP	CH3	1	9.530591e-03	2.901053e-05
+LP	CH4	1	1.098727e-02	2.935100e-05
+LP	CR1	1	7.106310e-03	1.946720e-05
+LP	HC	1	8.805126e-04	6.158604e-07
+LP	H	1	0.000000e+00	0.000000e+00
+LP	DUM	1	0.000000e+00	0.000000e+00
+LP	S	1	9.563131e-03	1.810529e-05
+LP	CU1+	1	1.957226e-03	3.584508e-07
+LP	CU2+	1	1.957226e-03	3.584508e-07
+LP	FE	1	0.000000e+00	0.000000e+00
+LP	ZN2+	1	1.957226e-03	4.864797e-07
+LP	MG2+	1	7.733197e-04	2.923084e-07
+LP	CA2+	1	3.033940e-03	3.533436e-06
+LP	P	1	1.161894e-02	2.358795e-05
+LP	AR	1	7.575279e-03	1.571195e-05
+LP	F	1	3.284695e-03	6.143583e-06
+LP	CL	1	8.960173e-03	1.958236e-05
+LP	BR	1	3.286609e-03	4.051660e-05
+LP	NA+	1	8.124642e-04	7.260143e-07
+LP	CL-	1	1.124568e-02	5.177233e-05
+LOS	O	1	2.407776e-03	1.537591e-06
+LOS	OM	1	2.407776e-03	2.516183e-06
+LOS	OA	1	2.407776e-03	1.677000e-06
+LOS	OW	1	2.590030e-03	2.218232e-06
+LOS	N	1	2.498903e-03	2.655591e-06
+LOS	NT	1	2.498903e-03	3.075183e-06
+LOS	NL	1	2.498903e-03	4.193183e-06
+LOS	NR	1	2.498903e-03	2.516183e-06
+LOS	NZ	1	2.498903e-03	2.935775e-06
+LOS	NE	1	2.498903e-03	2.711628e-06
+LOS	C	1	2.449290e-03	2.510716e-06
+LOS	CH1	1	3.112491e-03	4.610041e-06
+LOS	CH2	1	4.267272e-03	6.938979e-06
+LOS	CH3	1	5.041345e-03	7.918938e-06
+LOS	CH4	1	5.811874e-03	8.011877e-06
+LOS	CR1	1	3.758986e-03	5.313917e-06
+LOS	HC	1	4.657599e-04	1.681100e-07
+LOS	H	1	0.000000e+00	0.000000e+00
+LOS	DUM	1	0.000000e+00	0.000000e+00
+LOS	S	1	5.058558e-03	4.942161e-06
+LOS	CU1+	1	1.035303e-03	3.075183e-07
+LOS	CU2+	1	1.035303e-03	5.591366e-07
+LOS	FE	1	0.000000e+00	0.000000e+00
+LOS	ZN2+	1	1.035303e-03	1.327932e-07
+LOS	MG2+	1	4.090587e-04	7.979074e-08
+LOS	CA2+	1	1.604847e-03	9.645141e-07
+LOS	P	1	6.146006e-03	6.438750e-06
+LOS	AR	1	4.007054e-03	4.288855e-06
+LOS	F	1	1.737487e-03	1.677000e-06
+LOS	CL	1	4.739614e-03	5.345352e-06
+LOS	BR	1	1.738500e-03	1.105972e-05
+LOS	NA+	1	4.297648e-04	1.981785e-07
+LOS	CL-	1	5.948565e-03	1.413217e-05
+LP2	O	1	3.645095e-03	4.098149e-06
+LP2	OM	1	3.645095e-03	4.098149e-06
+LP2	OA	1	3.645095e-03	5.354102e-06
+LP2	OW	1	3.921006e-03	7.348207e-06
+LP2	N	1	3.783050e-03	6.191722e-06
+LP2	NT	1	3.783050e-03	6.191722e-06
+LP2	NL	1	3.783050e-03	6.191722e-06
+LP2	NR	1	3.783050e-03	6.191722e-06
+LP2	NZ	1	3.783050e-03	6.191722e-06
+LP2	NE	1	3.783050e-03	6.191722e-06
+LP2	C	1	3.707941e-03	8.742653e-06
+LP2	CH1	1	4.711952e-03	1.605279e-05
+LP2	CH2	1	6.460156e-03	2.416247e-05
+LP2	CH3	1	7.632012e-03	2.757482e-05
+LP2	CH4	1	8.798504e-03	2.789844e-05
+LP2	CR1	1	5.690670e-03	1.850378e-05
+LP2	HC	1	7.051066e-04	5.853818e-07
+LP2	H	1	0.000000e+00	0.000000e+00
+LP2	DUM	1	0.000000e+00	0.000000e+00
+LP2	S	1	7.658070e-03	1.720927e-05
+LP2	CU1+	1	1.567329e-03	3.407113e-07
+LP2	CU2+	1	1.567329e-03	3.407113e-07
+LP2	FE	1	0.000000e+00	0.000000e+00
+LP2	ZN2+	1	1.567329e-03	4.624040e-07
+LP2	MG2+	1	6.192675e-04	2.778422e-07
+LP2	CA2+	1	2.429552e-03	3.358569e-06
+LP2	P	1	9.304341e-03	2.242060e-05
+LP2	AR	1	6.066216e-03	1.493438e-05
+LP2	F	1	2.630354e-03	4.150976e-06
+LP2	CL	1	7.175226e-03	1.861324e-05
+LP2	BR	1	2.631887e-03	3.851146e-05
+LP2	NA+	1	6.506141e-04	6.900843e-07
+LP2	CL-	1	9.005438e-03	4.921014e-05
+LP3	O	1	4.455689e-03	5.009944e-06
+LP3	OM	1	4.455689e-03	5.009944e-06
+LP3	OA	1	4.455689e-03	6.545334e-06
+LP3	OW	1	4.792958e-03	8.983108e-06
+LP3	N	1	4.624323e-03	7.569316e-06
+LP3	NT	1	4.624323e-03	7.569316e-06
+LP3	NL	1	4.624323e-03	7.569316e-06
+LP3	NR	1	4.624323e-03	7.569316e-06
+LP3	NZ	1	4.624323e-03	7.569316e-06
+LP3	NE	1	4.624323e-03	7.569316e-06
+LP3	C	1	4.532511e-03	1.068780e-05
+LP3	CH1	1	5.759793e-03	1.962437e-05
+LP3	CH2	1	7.896762e-03	2.953837e-05
+LP3	CH3	1	9.329216e-03	3.370993e-05
+LP3	CH4	1	1.075511e-02	3.410556e-05
+LP3	CR1	1	6.956159e-03	2.262068e-05
+LP3	HC	1	8.619079e-04	7.156233e-07
+LP3	H	1	0.000000e+00	0.000000e+00
+LP3	DUM	1	0.000000e+00	0.000000e+00
+LP3	S	1	9.361069e-03	2.103816e-05
+LP3	CU1+	1	1.915871e-03	4.165160e-07
+LP3	CU2+	1	1.915871e-03	4.165160e-07
+LP3	FE	1	0.000000e+00	0.000000e+00
+LP3	ZN2+	1	1.915871e-03	5.652842e-07
+LP3	MG2+	1	7.569800e-04	3.396592e-07
+LP3	CA2+	1	2.969835e-03	4.105816e-06
+LP3	P	1	1.137344e-02	2.740895e-05
+LP3	AR	1	7.415218e-03	1.825712e-05
+LP3	F	1	3.215291e-03	5.074525e-06
+LP3	CL	1	8.770850e-03	2.275449e-05
+LP3	BR	1	3.217165e-03	4.707986e-05
+LP3	NA+	1	7.952974e-04	8.436209e-07
+LP3	CL-	1	1.100806e-02	6.015889e-05
+LC3	O	1	4.600554e-03	5.173054e-06
+LC3	OM	1	4.600554e-03	5.173054e-06
+LC3	OA	1	4.600554e-03	6.758432e-06
+LC3	OW	1	4.948788e-03	9.275573e-06
+LC3	N	1	4.774671e-03	7.815752e-06
+LC3	NT	1	4.774671e-03	7.815752e-06
+LC3	NL	1	4.774671e-03	7.815752e-06
+LC3	NR	1	4.774671e-03	7.815752e-06
+LC3	NZ	1	4.774671e-03	7.815752e-06
+LC3	NE	1	4.774671e-03	7.815752e-06
+LC3	C	1	4.679874e-03	1.103577e-05
+LC3	CH1	1	5.947058e-03	2.026328e-05
+LC3	CH2	1	8.153506e-03	3.050005e-05
+LC3	CH3	1	9.632532e-03	3.480743e-05
+LC3	CH4	1	1.110479e-02	3.521594e-05
+LC3	CR1	1	7.182320e-03	2.335714e-05
+LC3	HC	1	8.899306e-04	7.389220e-07
+LC3	H	1	0.000000e+00	0.000000e+00
+LC3	DUM	1	0.000000e+00	0.000000e+00
+LC3	S	1	9.665420e-03	2.172310e-05
+LC3	CU1+	1	1.978161e-03	4.300766e-07
+LC3	CU2+	1	1.978161e-03	4.300766e-07
+LC3	FE	1	0.000000e+00	0.000000e+00
+LC3	ZN2+	1	1.978161e-03	5.836882e-07
+LC3	MG2+	1	7.815912e-04	3.507176e-07
+LC3	CA2+	1	3.066391e-03	4.239489e-06
+LC3	P	1	1.174321e-02	2.830131e-05
+LC3	AR	1	7.656305e-03	1.885152e-05
+LC3	F	1	3.319828e-03	5.239738e-06
+LC3	CL	1	9.056011e-03	2.349531e-05
+LC3	BR	1	3.321763e-03	4.861265e-05
+LC3	NA+	1	8.211544e-04	8.710868e-07
+LC3	CL-	1	1.136596e-02	6.211750e-05
+LC2	O	1	3.667675e-03	3.643176e-06
+LC2	OM	1	3.667675e-03	3.643176e-06
+LC2	OA	1	3.667675e-03	4.759694e-06
+LC2	OW	1	3.945295e-03	6.532416e-06
+LC2	N	1	3.806485e-03	5.504322e-06
+LC2	NT	1	3.806485e-03	5.504322e-06
+LC2	NL	1	3.806485e-03	5.504322e-06
+LC2	NR	1	3.806485e-03	5.504322e-06
+LC2	NZ	1	3.806485e-03	5.504322e-06
+LC2	NE	1	3.806485e-03	5.504322e-06
+LC2	C	1	3.730910e-03	7.772052e-06
+LC2	CH1	1	4.741141e-03	1.427062e-05
+LC2	CH2	1	6.500174e-03	2.147997e-05
+LC2	CH3	1	7.679290e-03	2.451348e-05
+LC2	CH4	1	8.853008e-03	2.480118e-05
+LC2	CR1	1	5.725922e-03	1.644950e-05
+LC2	HC	1	7.094746e-04	5.203933e-07
+LC2	H	1	0.000000e+00	0.000000e+00
+LC2	DUM	1	0.000000e+00	0.000000e+00
+LC2	S	1	7.705510e-03	1.529871e-05
+LC2	CU1+	1	1.577038e-03	3.028858e-07
+LC2	CU2+	1	1.577038e-03	3.028858e-07
+LC2	FE	1	0.000000e+00	0.000000e+00
+LC2	ZN2+	1	1.577038e-03	4.110684e-07
+LC2	MG2+	1	6.231037e-04	2.469964e-07
+LC2	CA2+	1	2.444602e-03	2.985703e-06
+LC2	P	1	9.361979e-03	1.993148e-05
+LC2	AR	1	6.103794e-03	1.327637e-05
+LC2	F	1	2.646649e-03	3.690138e-06
+LC2	CL	1	7.219675e-03	1.654681e-05
+LC2	BR	1	2.648191e-03	3.423595e-05
+LC2	NA+	1	6.546444e-04	6.134717e-07
+LC2	CL-	1	9.061224e-03	4.374688e-05
+
+[ pairtypes ]
+  ; i    j    func   cs6          cs12
+   LO    LO     1 2.95200e-04  1.98700e-07
+   LO   LOM     1 2.95200e-04  1.98700e-07
+   LO    OW     1 3.12800e-04  2.58400e-07
+   LO   LNL     1 3.51800e-04  3.13300e-07
+   LO    LC     1 4.24600e-04  5.80900e-07
+   LO   LH1     1 3.85500e-04  5.49000e-07
+   LO   LH2     1 5.08200e-04  7.85200e-07
+   LO     H     1 0.00000e+00  0.00000e+00
+   LO    LP     1 5.81300e-04  7.89000e-07
+   LO   LOS     1 3.07500e-04  2.15300e-07
+   LO   LP2     1 4.65700e-04  7.50000e-07
+   LO   LP3     1 5.69000e-04  9.16800e-07
+   LO   LC3     1 5.87600e-04  9.46600e-07
+   LO   LC2     1 4.68500e-04  6.66800e-07
+  LOM   LOM     1 2.95200e-04  1.98700e-07
+  LOM    OW     1 3.12800e-04  2.58400e-07
+  LOM   LNL     1 3.51800e-04  3.13300e-07
+  LOM    LC     1 4.24600e-04  5.80900e-07
+  LOM   LH1     1 3.85500e-04  5.49000e-07
+  LOM   LH2     1 5.08200e-04  7.85200e-07
+  LOM     H     1 0.00000e+00  0.00000e+00
+  LOM    LP     1 5.81300e-04  7.89000e-07
+  LOM   LOS     1 3.07500e-04  2.15300e-07
+  LOM   LP2     1 4.65700e-04  7.50000e-07
+  LOM   LP3     1 5.69000e-04  9.16800e-07
+  LOM   LC3     1 5.87600e-04  9.46600e-07
+  LOM   LC2     1 4.68500e-04  6.66800e-07
+; This line was in the original lipid.itp but it
+; overwrites the original [pairtypes] entry of ffG43a1
+; This is probably not desired so it is commented out.
+; (note that pairtypes for water oxygens are fairly insignificant)
+;   OW    OW     1 3.31400e-04  3.36000e-07
+   OW   LNL     1 3.72700e-04  4.07400e-07
+   OW    LC     1 4.49800e-04  7.55600e-07
+   OW   LH1     1 4.08500e-04  7.14100e-07
+   OW   LH2     1 5.38500e-04  1.02100e-06
+   OW     H     1 0.00000e+00  0.00000e+00
+   OW    LP     1 6.15900e-04  1.02600e-06
+   OW   LOS     1 3.25800e-04  2.80100e-07
+   OW   LP2     1 4.93400e-04  9.75400e-07
+   OW   LP3     1 6.02900e-04  1.19200e-06
+   OW   LC3     1 6.22600e-04  1.23100e-06
+   OW   LC2     1 4.96400e-04  8.67300e-07
+  LNL   LNL     1 4.19200e-04  4.94000e-07
+  LNL    LC     1 5.05900e-04  9.16100e-07
+  LNL   LH1     1 4.59400e-04  8.65700e-07
+  LNL   LH2     1 6.05600e-04  1.23800e-06
+  LNL     H     1 0.00000e+00  0.00000e+00
+  LNL    LP     1 6.92700e-04  1.24400e-06
+  LNL   LOS     1 3.66500e-04  3.39600e-07
+  LNL   LP2     1 5.54900e-04  1.18300e-06
+  LNL   LP3     1 6.78100e-04  1.44600e-06
+  LNL   LC3     1 7.00300e-04  1.49300e-06
+  LNL   LC2     1 5.58300e-04  1.05100e-06
+   LC    LC     1 6.10600e-04  1.69900e-06
+   LC   LH1     1 5.54500e-04  1.60500e-06
+   LC   LH2     1 7.30800e-04  2.29600e-06
+   LC     H     1 0.00000e+00  0.00000e+00
+   LC    LP     1 8.36000e-04  2.30700e-06
+   LC   LOS     1 4.42200e-04  6.29700e-07
+   LC   LP2     1 6.69700e-04  2.19300e-06
+   LC   LP3     1 8.18300e-04  2.68100e-06
+   LC   LC3     1 8.45100e-04  2.76800e-06
+   LC   LC2     1 6.73700e-04  1.95000e-06
+  LH1   LH1     1 5.03500e-04  1.51700e-06
+  LH1   LH2     1 6.63700e-04  2.17000e-06
+  LH1     H     1 0.00000e+00  0.00000e+00
+  LH1    LP     1 7.59200e-04  2.18000e-06
+  LH1   LOS     1 4.01600e-04  5.95100e-07
+  LH1   LP2     1 6.08200e-04  2.07300e-06
+  LH1   LP3     1 7.43100e-04  2.53400e-06
+  LH1   LC3     1 7.67400e-04  2.61600e-06
+  LH1   LC2     1 6.11800e-04  1.84300e-06
+  LH2   LH2     1 8.74800e-04  3.10400e-06
+  LH2     H     1 0.00000e+00  0.00000e+00
+  LH2    LP     1 1.00100e-03  3.11900e-06
+  LH2   LOS     1 5.29400e-04  8.51200e-07
+  LH2   LP2     1 8.01600e-04  2.96400e-06
+  LH2   LP3     1 9.79500e-04  3.62400e-06
+  LH2   LC3     1 1.01200e-03  3.74200e-06
+  LH2   LC2     1 8.06500e-04  2.63600e-06
+    H     H     1 0.00000e+00  0.00000e+00
+    H    LP     1 0.00000e+00  0.00000e+00
+    H   LOS     1 0.00000e+00  0.00000e+00
+    H   LP2     1 0.00000e+00  0.00000e+00
+    H   LP3     1 0.00000e+00  0.00000e+00
+    H   LC3     1 0.00000e+00  0.00000e+00
+    H   LC2     1 0.00000e+00  0.00000e+00
+   LP    LP     1 1.14500e-03  3.13300e-06
+   LP   LOS     1 6.05500e-04  8.55200e-07
+   LP   LP2     1 9.16900e-04  2.97800e-06
+   LP   LP3     1 1.12000e-03  3.64100e-06
+   LP   LC3     1 1.15700e-03  3.76000e-06
+   LP   LC2     1 9.22500e-04  2.64800e-06
+  LOS   LOS     1 3.20300e-04  2.33400e-07
+  LOS   LP2     1 4.85100e-04  8.12900e-07
+  LOS   LP3     1 5.92700e-04  9.93800e-07
+  LOS   LC3     1 6.12100e-04  1.02600e-06
+  LOS   LC2     1 4.88000e-04  7.22800e-07
+  LP2   LP2     1 7.34600e-04  2.83100e-06
+  LP2   LP3     1 8.97500e-04  3.46100e-06
+  LP2   LC3     1 9.26900e-04  3.57400e-06
+  LP2   LC2     1 7.39000e-04  2.51700e-06
+  LP3   LP3     1 1.09700e-03  4.23100e-06
+  LP3   LC3     1 1.13300e-03  4.36900e-06
+  LP3   LC2     1 9.03000e-04  3.07700e-06
+  LC3   LC3     1 1.17000e-03  4.51100e-06
+  LC3   LC2     1 9.32500e-04  3.17700e-06
+  LC2   LC2     1 7.43500e-04  2.23800e-06
+  
+[ dihedraltypes ]
+LP2 LP2  3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495
+LH2 LH2  3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495
+
+
+;
+; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+PVPE                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PVPE rtp PVPE q  0.0
+     1          H      1   PVPE     H1      1        0.4      1.008   ; qtot 0.4
+     2          H      1   PVPE     H2      1        0.4      1.008   ; qtot 0.8
+     3          H      1   PVPE     H3      1        0.4      1.008   ; qtot 1.2
+     4         NL      1   PVPE     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   PVPE     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   PVPE     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   PVPE     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   PVPE     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   PVPE     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   PVPE    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   PVPE    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   PVPE    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   PVPE    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   PVPE    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   PVPE    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   PVPE    O16      3       -0.7    15.9994   ; qtot 0
+    17        CH2      1   PVPE    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   PVPE    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   PVPE    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   PVPE    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   PVPE    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   PVPE    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   PVPE    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   PVPE    C24      7          0     14.027   ; qtot 0
+    25        CH2      1   PVPE    C25      8          0     14.027   ; qtot 0
+    26        CR1      1   PVPE    C26      8          0     13.019   ; qtot 0		; double bond
+    27        CR1      1   PVPE    C27      9          0     13.019   ; qtot 0		; double bond
+    28        CH2      1   PVPE    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   PVPE    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   PVPE    C30     10          0     14.027   ; qtot 0
+    31        CH2      1   PVPE    C31     11          0     14.027   ; qtot 0
+    32        CH2      1   PVPE    CA1     11          0     14.027   ; qtot 0
+    33        CH3      1   PVPE    CA2     12          0     15.035   ; qtot 0
+    34        CH2      1   PVPE    C32     13        0.5     14.027   ; qtot 0.5
+    35         OE      1   PVPE    O33     13       -0.7    15.9994   ; qtot -0.2
+    36        CH0      1   PVPE    C34     13        0.8     12.011   ; qtot 0.6
+    37          O      1   PVPE    O35     13       -0.6    15.9994   ; qtot 0
+    38        CH2      1   PVPE    C36     14          0     14.027   ; qtot 0
+    39        CH2      1   PVPE    C37     14          0     14.027   ; qtot 0
+    40        CH2      1   PVPE    C38     15          0     14.027   ; qtot 0
+    41        CH2      1   PVPE    C39     15          0     14.027   ; qtot 0
+    42        CH2      1   PVPE    C40     16          0     14.027   ; qtot 0
+    43        CH2      1   PVPE    C41     16          0     14.027   ; qtot 0
+    44        CH2      1   PVPE    C42     17          0     14.027   ; qtot 0
+    45        CH2      1   PVPE    C43     17          0     14.027   ; qtot 0
+    46        CH2      1   PVPE    C44     18          0     14.027   ; qtot 0
+    47        CH2      1   PVPE    C45     18          0     14.027   ; qtot 0
+    48        CH2      1   PVPE    C46     19          0     14.027   ; qtot 0
+    49        CH2      1   PVPE    C47     19          0     14.027   ; qtot 0
+    50        CH2      1   PVPE    C48     20          0     14.027   ; qtot 0
+    51        CH2      1   PVPE    C49     20          0     14.027   ; qtot 0
+    52        CH3      1   PVPE    C50     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07
+    2     4     2    0.1000  1.8700e+07
+    3     4     2    0.1000  1.8700e+07
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    34     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1330  1.1800e+07	; double bond
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   34    35     2    0.1430  8.1800e+06
+   35    36     2    0.1330  1.1800e+07
+   36    37     2    0.1230  1.6600e+07
+   36    38     2    0.1480  7.6400e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+;
+; No need for hydrogen pairs
+;
+;    1     6     1 
+;    2     6     1 
+;    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    34     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    17     1 
+   13    36     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+;
+; No pair around double bond
+;
+;   25    28     1 
+;
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   34    37     1 
+   34    38     1 
+   35    39     1 
+   36    40     1 
+   37    39     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00
+    1     4     3     2    109.50      380.00
+    1     4     5     2    109.50      425.00
+    2     4     3     2    109.50      380.00
+    2     4     5     2    109.50      425.00
+    3     4     5     2    109.50      425.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    34     2    109.50      520.00
+   14    13    34     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    120.00      560.00	; double bond
+   26    27    28     2    120.00      560.00	; double bond
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   13    34    35     2    111.00      530.00
+   34    35    36     2    117.00      635.00
+   35    36    37     2    122.00      700.00
+   35    36    38     2    113.00      545.00
+   37    36    38     2    125.00      750.00
+   36    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    34     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    34    35     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+;
+; double bond parameters below
+;
+;   23    24    25    26     1 	 0      3.350     1		     
+;   23    24    25    26     1 	 180    1.660     2		     
+;   23    24    25    26     1 	 0      7.333     3		     
+;   24    25    26    27     3 	 2.885  4.17  7.8  4.4  0.0  0.0     
+;   26    27    28    29     3 	 2.885  4.17  7.8  4.4  0.0  0.0     
+;   27    28    29    30     1 	 0      3.350     1		     
+;   27    28    29    30     1 	 180    1.660     2		     
+;   27    28    29    30     1 	 0      7.333     3 
+;
+   23    24    25    26     1 	 0.000       5.92          3
+   24    25    26    27     1	 0.000        1.0          6
+   26    27    28    29     1	 0.000        1.0          6
+   27    28    29    30     1 	 0.000       5.92          3
+;
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   13    34    35    36     1    0.000       3.77          3
+   34    35    36    38     1    180.000       24.0          2
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   12    34    14    13     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   25    26    27    28     2    0.0   167.42309
+   36    35    38    37     2    0.0   167.42309
+;
+; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+PVPG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PVPG rtp PVPG q -1.0
+     1          H      1   PVPG     H0      1      0.417      1.008   ; qtot 0.417
+     2         OA      1   PVPG     O1      1     -0.574    15.9994   ; qtot -0.157
+     3        CH2      1   PVPG     C2      1      0.157     14.027   ; qtot 0
+     4        CH1      1   PVPG     C3      2      0.157     13.019   ; qtot 0.157
+     5         OA      1   PVPG     O4      2     -0.574    15.9994   ; qtot -0.417
+     6          H      1   PVPG     H5      2      0.417      1.008   ; qtot 0
+     7        CH2      1   PVPG     C6      3        0.4     14.027   ; qtot 0.4
+     8         OA      1   PVPG     O7      3       -0.8    15.9994   ; qtot -0.4
+     9          P      1   PVPG     P8      3        1.7    30.9738   ; qtot 1.3
+    10         OM      1   PVPG     O9      3       -0.8    15.9994   ; qtot 0.5
+    11         OM      1   PVPG    O10      3       -0.8    15.9994   ; qtot -0.3
+    12         OA      1   PVPG    O11      3       -0.7    15.9994   ; qtot -1
+    13        CH2      1   PVPG    C12      4        0.4     14.027   ; qtot -0.6
+    14        CH1      1   PVPG    C13      4        0.3     13.019   ; qtot -0.3
+    15         OE      1   PVPG    O14      4       -0.7    15.9994   ; qtot -1
+    16        CH0      1   PVPG    C15      4        0.7     12.011   ; qtot -0.3
+    17          O      1   PVPG    O16      4       -0.7    15.9994   ; qtot -1
+    18        CH2      1   PVPG    C17      5          0     14.027   ; qtot -1
+    19        CH2      1   PVPG    C18      5          0     14.027   ; qtot -1
+    20        CH2      1   PVPG    C19      6          0     14.027   ; qtot -1
+    21        CH2      1   PVPG    C20      6          0     14.027   ; qtot -1
+    22        CH2      1   PVPG    C21      7          0     14.027   ; qtot -1
+    23        CH2      1   PVPG    C22      7          0     14.027   ; qtot -1
+    24        CH2      1   PVPG    C23      8          0     14.027   ; qtot -1
+    25        CH2      1   PVPG    C24      8          0     14.027   ; qtot -1
+    26        CH2      1   PVPG    C25      9          0     14.027   ; qtot -1
+    27        CR1      1   PVPG    C26      9          0     13.019   ; qtot -1		; double bond
+    28        CR1      1   PVPG    C27     10          0     13.019   ; qtot -1		; double bond
+    29        CH2      1   PVPG    C28     10          0     14.027   ; qtot -1
+    30        CH2      1   PVPG    C29     11          0     14.027   ; qtot -1
+    31        CH2      1   PVPG    C30     11          0     14.027   ; qtot -1
+    32        CH2      1   PVPG    C31     12          0     14.027   ; qtot -1
+    33        CH2      1   PVPG    CA1     12          0     14.027   ; qtot -1
+    34        CH3      1   PVPG    CA2     13          0     15.035   ; qtot -1
+    35        CH2      1   PVPG    C32     14        0.5     14.027   ; qtot -0.5
+    36         OE      1   PVPG    O33     14       -0.7    15.9994   ; qtot -1.2
+    37        CH0      1   PVPG    C34     14        0.8     12.011   ; qtot -0.4
+    38          O      1   PVPG    O35     14       -0.6    15.9994   ; qtot -1
+    39        CH2      1   PVPG    C36     15          0     14.027   ; qtot -1
+    40        CH2      1   PVPG    C37     15          0     14.027   ; qtot -1
+    41        CH2      1   PVPG    C38     16          0     14.027   ; qtot -1
+    42        CH2      1   PVPG    C39     16          0     14.027   ; qtot -1
+    43        CH2      1   PVPG    C40     17          0     14.027   ; qtot -1
+    44        CH2      1   PVPG    C41     17          0     14.027   ; qtot -1
+    45        CH2      1   PVPG    C42     18          0     14.027   ; qtot -1
+    46        CH2      1   PVPG    C43     18          0     14.027   ; qtot -1
+    47        CH2      1   PVPG    C44     19          0     14.027   ; qtot -1
+    48        CH2      1   PVPG    C45     19          0     14.027   ; qtot -1
+    49        CH2      1   PVPG    C46     20          0     14.027   ; qtot -1
+    50        CH2      1   PVPG    C47     20          0     14.027   ; qtot -1
+    51        CH2      1   PVPG    C48     21          0     14.027   ; qtot -1
+    52        CH2      1   PVPG    C49     21          0     14.027   ; qtot -1
+    53        CH3      1   PVPG    C50     22          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07
+    2     3     2    0.1430  8.1800e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1430  8.1800e+06
+    4     7     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.5700e+07
+    7     8     2    0.1430  8.1800e+06
+    8     9     2    0.1610  4.8400e+06
+    9    10     2    0.1480  8.6000e+06
+    9    11     2    0.1480  8.6000e+06
+    9    12     2    0.1610  4.8400e+06
+   12    13     2    0.1430  8.1800e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1430  8.1800e+06
+   14    35     2    0.1530  7.1500e+06
+   15    16     2    0.1330  1.1800e+07
+   16    17     2    0.1230  1.6600e+07
+   16    18     2    0.1480  7.6400e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1330  1.1800e+07	; double bond
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   35    36     2    0.1430  8.1800e+06
+   36    37     2    0.1330  1.1800e+07
+   37    38     2    0.1230  1.6600e+07
+   37    39     2    0.1480  7.6400e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    36     1 
+   14    17     1 
+   14    18     1 
+   14    37     1 
+   15    19     1 
+   15    36     1 
+   16    20     1 
+   16    35     1 
+   17    19     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+;
+; No pair around double bond
+;
+;   26    29     1 
+;
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   35    38     1 
+   35    39     1 
+   36    40     1 
+   37    41     1 
+   38    40     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00
+    2     3     4     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    3     4     7     2    109.50      520.00
+    5     4     7     2    109.50      520.00
+    4     5     6     2    109.50      450.00
+    4     7     8     2    109.50      520.00
+    7     8     9     2    120.00      530.00
+    8     9    10     2    109.60      450.00
+    8     9    11     2    109.60      450.00
+    8     9    12     2    103.00      420.00
+   10     9    11     2    120.00      780.00
+   10     9    12     2    109.60      450.00
+   11     9    12     2    109.60      450.00
+    9    12    13     2    120.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    109.50      520.00
+   13    14    35     2    109.50      520.00
+   15    14    35     2    109.50      520.00
+   14    15    16     2    117.00      635.00
+   15    16    17     2    122.00      700.00
+   15    16    18     2    113.00      545.00
+   17    16    18     2    125.00      750.00
+   16    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    120.00      560.00	; double bond
+   27    28    29     2    120.00      560.00	; double bond
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   14    35    36     2    111.00      530.00
+   35    36    37     2    117.00      635.00
+   36    37    38     2    122.00      700.00
+   36    37    39     2    113.00      545.00
+   38    37    39     2    125.00      750.00
+   37    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4     7     1    0.000       5.92          3
+    3     4     5     6     1    0.000       1.26          3
+    3     4     7     8     1    0.000       5.92          3
+    4     7     8     9     1    0.000       3.77          3
+    7     8     9    12     1    0.000       5.09          2
+    7     8     9    12     1    0.000       3.19          3
+    8     9    12    13     1    0.000       5.09          2
+    8     9    12    13     1    0.000       3.19          3
+    9    12    13    14     1    0.000       3.77          3
+   12    13    14    35     1    0.000       5.92          3
+   13    14    15    16     1    0.000       3.77          3
+   13    14    35    36     1    0.000       5.92          3
+   14    15    16    18     1    180.000       24.0          2
+   15    16    18    19     1    0.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+;
+; double bond parameters below
+;
+   24    25    26    27     1 	 0      3.350     1		  
+   24    25    26    27     1 	 180    1.660     2		  
+   24    25    26    27     1 	 0      7.333     3		  
+   25    26    27    28     3 	 2.885  4.17  7.8  4.4  0.0  0.0  
+   27    28    29    30     3 	 2.885  4.17  7.8  4.4  0.0  0.0  
+   28    29    30    31     1 	 0      3.350     1		  
+   28    29    30    31     1 	 180    1.660     2		  
+   28    29    30    31     1 	 0      7.333     3               
+;
+   24    25    26    27     1 	 0.000       5.92          3		  
+   25    26    27    28     1	 0.000        1.0          6
+   27    28    29    30     1	 0.000        1.0          6
+   28    29    30    31     1 	 0.000       5.92          3
+;
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   14    35    36    37     1    0.000       3.77          3
+   35    36    37    39     1    180.000       24.0          2
+   36    37    39    40     1    0.000        1.0          6
+   37    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3     7     5     4     2    35.26439   334.84617	 ; change this improper if want L-POPG
+   13    35    15    14     2    35.26439   334.84617
+   16    15    18    17     2    0.0   167.42309
+   26    27    28    29     2    0.0   167.42309
+   37    36    39    38     2    0.0   167.42309
+
+;
+; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+POPC                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPC rtp POPC q  0.0
+     1        CH3_      1   POPC     C1      1        0.4     15.035   ; qtot 0.4
+     2        CH3_      1   POPC     C2      1        0.4     15.035   ; qtot 0.8
+     3        CH3_      1   POPC     C3      1        0.4     15.035   ; qtot 1.2
+     4         NL_      1   POPC     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2_      1   POPC     C5      1        0.3     14.027   ; qtot 1
+     6        CH2_      1   POPC     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA_      1   POPC     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P_      1   POPC     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM_      1   POPC     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM_      1   POPC    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA_      1   POPC    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2_      1   POPC    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1_      1   POPC    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE_      1   POPC    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0_      1   POPC    C15      3        0.7     12.011   ; qtot 0.7
+    16          O_      1   POPC    O16      3       -0.7    15.9994   ; qtot 0
+    17        CH2_      1   POPC    C17      4          0     14.027   ; qtot 0
+    18        CH2_      1   POPC    C18      4          0     14.027   ; qtot 0
+    19        CH2_      1   POPC    C19      5          0     14.027   ; qtot 0
+    20        CH2_      1   POPC    C20      5          0     14.027   ; qtot 0
+    21        CH2_      1   POPC    C21      6          0     14.027   ; qtot 0
+    22        CH2_      1   POPC    C22      6          0     14.027   ; qtot 0
+    23        CH2_      1   POPC    C23      7          0     14.027   ; qtot 0
+    24        CR1_      1   POPC    C24      7          0     13.019   ; qtot 0		; double bond
+    25        CR1_      1   POPC    C25      8          0     13.019   ; qtot 0		; double bond
+    26        CH2_      1   POPC    C26      8          0     14.027   ; qtot 0
+    27        CH2_      1   POPC    C27      9          0     14.027   ; qtot 0		
+    28        CH2_      1   POPC    C28      9          0     14.027   ; qtot 0
+    29        CH2_      1   POPC    C29     10          0     14.027   ; qtot 0
+    30        CH2_      1   POPC    C30     10          0     14.027   ; qtot 0
+    31        CH2_      1   POPC    C31     11          0     14.027   ; qtot 0
+    32        CH2_      1   POPC    CA1     11          0     14.027   ; qtot 0
+    33        CH3_      1   POPC    CA2     12          0     15.035   ; qtot 0
+    34        CH2_      1   POPC    C32     13        0.5     14.027   ; qtot 0.5
+    35         OE_      1   POPC    O33     13       -0.7    15.9994   ; qtot -0.2
+    36        CH0_      1   POPC    C34     13        0.8     12.011   ; qtot 0.6
+    37          O_      1   POPC    O35     13       -0.6    15.9994   ; qtot 0
+    38        CH2_      1   POPC    C36     14          0     14.027   ; qtot 0
+    39        CH2_      1   POPC    C37     14          0     14.027   ; qtot 0
+    40        CH2_      1   POPC    C38     15          0     14.027   ; qtot 0
+    41        CH2_      1   POPC    C39     15          0     14.027   ; qtot 0
+    42        CH2_      1   POPC    C40     16          0     14.027   ; qtot 0
+    43        CH2_      1   POPC    C41     16          0     14.027   ; qtot 0
+    44        CH2_      1   POPC    C42     17          0     14.027   ; qtot 0
+    45        CH2_      1   POPC    C43     17          0     14.027   ; qtot 0
+    46        CH2_      1   POPC    C44     18          0     14.027   ; qtot 0
+    47        CH2_      1   POPC    C45     18          0     14.027   ; qtot 0
+    48        CH2_      1   POPC    C46     19          0     14.027   ; qtot 0
+    49        CH2_      1   POPC    C47     19          0     14.027   ; qtot 0
+    50        CH2_      1   POPC    C48     20          0     14.027   ; qtot 0
+    51        CH2_      1   POPC    C49     20          0     14.027   ; qtot 0
+    52        CH3_      1   POPC    C50     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06
+    2     4     2    0.1470  8.7100e+06
+    3     4     2    0.1470  8.7100e+06
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    34     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1330  1.1800e+07	; double bond
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   34    35     2    0.1430  8.1800e+06
+   35    36     2    0.1330  1.1800e+07
+   36    37     2    0.1230  1.6600e+07
+   36    38     2    0.1480  7.6400e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1 
+    2     6     1 
+    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    34     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    17     1 
+   13    36     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+;
+; No pair around double bond
+;
+;   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   34    37     1 
+   34    38     1 
+   35    39     1 
+   36    40     1 
+   37    39     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00
+    1     4     3     2    109.50      520.00
+    1     4     5     2    109.50      520.00
+    2     4     3     2    109.50      520.00
+    2     4     5     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    34     2    109.50      520.00
+   14    13    34     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    120.00      560.00	; double bond
+   24    25    26     2    120.00      560.00	; double bond
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   13    34    35     2    111.00      530.00
+   34    35    36     2    117.00      635.00
+   35    36    37     2    122.00      700.00
+   35    36    38     2    113.00      545.00
+   37    36    38     2    125.00      750.00
+   36    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    34     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    34    35     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000        1.0          6
+   24    25    26    27     1 	 0.000        1.0          6
+   25    26    27    28     1	 0.000       5.92          3
+
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1 	 0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   13    34    35    36     1    0.000       3.77          3
+   34    35    36    38     1    180.000       24.0          2
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   12    34    14    13     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   23    24    25    26     2    0.0   167.42309 ; double bond
+   36    35    38    37     2    0.0   167.42309 
+;
+; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+POPE                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPE rtp POPE q  0.0
+     1          H      1   POPE     H1      1        0.4      1.008   ; qtot 0.4
+     2          H      1   POPE     H2      1        0.4      1.008   ; qtot 0.8
+     3          H      1   POPE     H3      1        0.4      1.008   ; qtot 1.2
+     4         NL      1   POPE     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   POPE     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   POPE     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   POPE     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   POPE     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   POPE     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   POPE    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   POPE    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   POPE    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   POPE    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   POPE    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   POPE    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   POPE    O16      3       -0.7    15.9994   ; qtot 0
+    17        CH2      1   POPE    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   POPE    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   POPE    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   POPE    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   POPE    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   POPE    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   POPE    C23      7          0     14.027   ; qtot 0
+    24        CR1      1   POPE    C24      7          0     13.019   ; qtot 0		; double bond
+    25        CR1      1   POPE    C25      8          0     13.019   ; qtot 0		; double bond
+    26        CH2      1   POPE    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   POPE    C27      9          0     14.027   ; qtot 0		
+    28        CH2      1   POPE    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   POPE    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   POPE    C30     10          0     14.027   ; qtot 0
+    31        CH2      1   POPE    C31     11          0     14.027   ; qtot 0
+    32        CH2      1   POPE    CA1     11          0     14.027   ; qtot 0
+    33        CH3      1   POPE    CA2     12          0     15.035   ; qtot 0
+    34        CH2      1   POPE    C32     13        0.5     14.027   ; qtot 0.5
+    35         OE      1   POPE    O33     13       -0.7    15.9994   ; qtot -0.2
+    36        CH0      1   POPE    C34     13        0.8     12.011   ; qtot 0.6
+    37          O      1   POPE    O35     13       -0.6    15.9994   ; qtot 0
+    38        CH2      1   POPE    C36     14          0     14.027   ; qtot 0
+    39        CH2      1   POPE    C37     14          0     14.027   ; qtot 0
+    40        CH2      1   POPE    C38     15          0     14.027   ; qtot 0
+    41        CH2      1   POPE    C39     15          0     14.027   ; qtot 0
+    42        CH2      1   POPE    C40     16          0     14.027   ; qtot 0
+    43        CH2      1   POPE    C41     16          0     14.027   ; qtot 0
+    44        CH2      1   POPE    C42     17          0     14.027   ; qtot 0
+    45        CH2      1   POPE    C43     17          0     14.027   ; qtot 0
+    46        CH2      1   POPE    C44     18          0     14.027   ; qtot 0
+    47        CH2      1   POPE    C45     18          0     14.027   ; qtot 0
+    48        CH2      1   POPE    C46     19          0     14.027   ; qtot 0
+    49        CH2      1   POPE    C47     19          0     14.027   ; qtot 0
+    50        CH2      1   POPE    C48     20          0     14.027   ; qtot 0
+    51        CH2      1   POPE    C49     20          0     14.027   ; qtot 0
+    52        CH3      1   POPE    C50     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07
+    2     4     2    0.1000  1.8700e+07
+    3     4     2    0.1000  1.8700e+07
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    34     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1330  1.1800e+07	; double bond
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   34    35     2    0.1430  8.1800e+06
+   35    36     2    0.1330  1.1800e+07
+   36    37     2    0.1230  1.6600e+07
+   36    38     2    0.1480  7.6400e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+;
+; No need for hydrogen pairs
+;
+;    1     6     1 
+;    2     6     1 
+;    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    34     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    17     1 
+   13    36     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+;
+; No pair around double bond
+;
+;   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   34    37     1 
+   34    38     1 
+   35    39     1 
+   36    40     1 
+   37    39     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00
+    1     4     3     2    109.50      380.00
+    1     4     5     2    109.50      425.00
+    2     4     3     2    109.50      380.00
+    2     4     5     2    109.50      425.00
+    3     4     5     2    109.50      425.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    34     2    109.50      520.00
+   14    13    34     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    120.00      560.00	; double bond
+   24    25    26     2    120.00      560.00	; double bond
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   13    34    35     2    111.00      530.00
+   34    35    36     2    117.00      635.00
+   35    36    37     2    122.00      700.00
+   35    36    38     2    113.00      545.00
+   37    36    38     2    125.00      750.00
+   36    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    34     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    34    35     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000        1.0          6
+   24    25    26    27     1 	 0.000        1.0          6
+   25    26    27    28     1	 0.000       5.92          3
+
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1 	 0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   13    34    35    36     1    0.000       3.77          3
+   34    35    36    38     1    180.000       24.0          2
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   12    34    14    13     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   23    24    25    26     2    0.0   167.42309 ; double bond
+   36    35    38    37     2    0.0   167.42309
+;
+; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+POPG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPG rtp POPG q -1.0
+     1          H      1   POPG     H0      1      0.417      1.008   ; qtot 0.417
+     2         OA      1   POPG     O1      1     -0.574    15.9994   ; qtot -0.157
+     3        CH2      1   POPG     C2      1      0.157     14.027   ; qtot 0
+     4        CH1      1   POPG     C3      2      0.157     13.019   ; qtot 0.157
+     5         OA      1   POPG     O4      2     -0.574    15.9994   ; qtot -0.417
+     6          H      1   POPG     H5      2      0.417      1.008   ; qtot 0
+     7        CH2      1   POPG     C6      3        0.4     14.027   ; qtot 0.4
+     8         OA      1   POPG     O7      3       -0.8    15.9994   ; qtot -0.4
+     9          P      1   POPG     P8      3        1.7    30.9738   ; qtot 1.3
+    10         OM      1   POPG     O9      3       -0.8    15.9994   ; qtot 0.5
+    11         OM      1   POPG    O10      3       -0.8    15.9994   ; qtot -0.3
+    12         OA      1   POPG    O11      3       -0.7    15.9994   ; qtot -1
+    13        CH2      1   POPG    C12      4        0.4     14.027   ; qtot -0.6
+    14        CH1      1   POPG    C13      4        0.3     13.019   ; qtot -0.3
+    15         OE      1   POPG    O14      4       -0.7    15.9994   ; qtot -1
+    16        CH0      1   POPG    C15      4        0.7     12.011   ; qtot -0.3
+    17          O      1   POPG    O16      4       -0.7    15.9994   ; qtot -1
+    18        CH2      1   POPG    C17      5          0     14.027   ; qtot -1
+    19        CH2      1   POPG    C18      5          0     14.027   ; qtot -1
+    20        CH2      1   POPG    C19      6          0     14.027   ; qtot -1
+    21        CH2      1   POPG    C20      6          0     14.027   ; qtot -1
+    22        CH2      1   POPG    C21      7          0     14.027   ; qtot -1
+    23        CH2      1   POPG    C22      7          0     14.027   ; qtot -1
+    24        CH2      1   POPG    C23      8          0     14.027   ; qtot -1
+    25        CR1      1   POPG    C24      8          0     13.019   ; qtot -1  	  ; double bond
+    26        CR1      1   POPG    C25      9          0     13.019   ; qtot -1  	  ; double bond
+    27        CH2      1   POPG    C26      9          0     14.027   ; qtot -1
+    28        CH2      1   POPG    C27     10          0     14.027   ; qtot -1
+    29        CH2      1   POPG    C28     10          0     14.027   ; qtot -1
+    30        CH2      1   POPG    C29     11          0     14.027   ; qtot -1
+    31        CH2      1   POPG    C30     11          0     14.027   ; qtot -1
+    32        CH2      1   POPG    C31     12          0     14.027   ; qtot -1
+    33        CH2      1   POPG    CA1     12          0     14.027   ; qtot -1
+    34        CH3      1   POPG    CA2     13          0     15.035   ; qtot -1
+    35        CH2      1   POPG    C32     14        0.5     14.027   ; qtot -0.5
+    36         OE      1   POPG    O33     14       -0.7    15.9994   ; qtot -1.2
+    37        CH0      1   POPG    C34     14        0.8     12.011   ; qtot -0.4
+    38          O      1   POPG    O35     14       -0.6    15.9994   ; qtot -1
+    39        CH2      1   POPG    C36     15          0     14.027   ; qtot -1
+    40        CH2      1   POPG    C37     15          0     14.027   ; qtot -1
+    41        CH2      1   POPG    C38     16          0     14.027   ; qtot -1
+    42        CH2      1   POPG    C39     16          0     14.027   ; qtot -1
+    43        CH2      1   POPG    C40     17          0     14.027   ; qtot -1
+    44        CH2      1   POPG    C41     17          0     14.027   ; qtot -1
+    45        CH2      1   POPG    C42     18          0     14.027   ; qtot -1
+    46        CH2      1   POPG    C43     18          0     14.027   ; qtot -1
+    47        CH2      1   POPG    C44     19          0     14.027   ; qtot -1
+    48        CH2      1   POPG    C45     19          0     14.027   ; qtot -1
+    49        CH2      1   POPG    C46     20          0     14.027   ; qtot -1
+    50        CH2      1   POPG    C47     20          0     14.027   ; qtot -1
+    51        CH2      1   POPG    C48     21          0     14.027   ; qtot -1
+    52        CH2      1   POPG    C49     21          0     14.027   ; qtot -1
+    53        CH3      1   POPG    C50     22          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07
+    2     3     2    0.1430  8.1800e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1430  8.1800e+06
+    4     7     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.5700e+07
+    7     8     2    0.1430  8.1800e+06
+    8     9     2    0.1610  4.8400e+06
+    9    10     2    0.1480  8.6000e+06
+    9    11     2    0.1480  8.6000e+06
+    9    12     2    0.1610  4.8400e+06
+   12    13     2    0.1430  8.1800e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1430  8.1800e+06
+   14    35     2    0.1530  7.1500e+06
+   15    16     2    0.1330  1.1800e+07
+   16    17     2    0.1230  1.6600e+07
+   16    18     2    0.1480  7.6400e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1330  1.1800e+07 ; double bond
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   35    36     2    0.1430  8.1800e+06
+   36    37     2    0.1330  1.1800e+07
+   37    38     2    0.1230  1.6600e+07
+   37    39     2    0.1480  7.6400e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    36     1 
+   14    17     1 
+   14    18     1 
+   14    37     1 
+   15    19     1 
+   15    36     1 
+   16    20     1 
+   16    35     1 
+   17    19     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+;
+; No pair around double bond
+;
+;   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   35    38     1 
+   35    39     1 
+   36    40     1 
+   37    41     1 
+   38    40     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00
+    2     3     4     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    3     4     7     2    109.50      520.00
+    5     4     7     2    109.50      520.00
+    4     5     6     2    109.50      450.00
+    4     7     8     2    109.50      520.00
+    7     8     9     2    120.00      530.00
+    8     9    10     2    109.60      450.00
+    8     9    11     2    109.60      450.00
+    8     9    12     2    103.00      420.00
+   10     9    11     2    120.00      780.00
+   10     9    12     2    109.60      450.00
+   11     9    12     2    109.60      450.00
+    9    12    13     2    120.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    109.50      520.00
+   13    14    35     2    109.50      520.00
+   15    14    35     2    109.50      520.00
+   14    15    16     2    117.00      635.00
+   15    16    17     2    122.00      700.00
+   15    16    18     2    113.00      545.00
+   17    16    18     2    125.00      750.00
+   16    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    120.00      560.00	; double bond
+   25    26    27     2    120.00      560.00	; double bond
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   14    35    36     2    111.00      530.00
+   35    36    37     2    117.00      635.00
+   36    37    38     2    122.00      700.00
+   36    37    39     2    113.00      545.00
+   38    37    39     2    125.00      750.00
+   37    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4     7     1    0.000       5.92          3
+    3     4     5     6     1    0.000       1.26          3
+    3     4     7     8     1    0.000       5.92          3
+    4     7     8     9     1    0.000       3.77          3
+    7     8     9    12     1    0.000       5.09          2
+    7     8     9    12     1    0.000       3.19          3
+    8     9    12    13     1    0.000       5.09          2
+    8     9    12    13     1    0.000       3.19          3
+    9    12    13    14     1    0.000       3.77          3
+   12    13    14    35     1    0.000       5.92          3
+   13    14    15    16     1    0.000       3.77          3
+   13    14    35    36     1    0.000       5.92          3
+   14    15    16    18     1    180.000       24.0          2
+   15    16    18    19     1    0.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+;
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000        1.0          6
+   25    26    27    28     1 	 0.000        1.0          6		  
+   26    27    28    29     1	 0.000       5.92          3
+;
+   27    28    29    30     1	 0.000       5.92          3
+   28    29    30    31     1 	 0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   14    35    36    37     1    0.000       3.77          3
+   35    36    37    39     1    180.000       24.0          2
+   36    37    39    40     1    0.000        1.0          6
+   37    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3     7     5     4     2    35.26439   334.84617	 ; change this improper if want L-POPG
+   13    35    15    14     2    35.26439   334.84617
+   16    15    18    17     2    0.0   167.42309
+   24    25    26    27     2    0.0   167.42309
+   37    36    39    38     2    0.0   167.42309
+
+
+;
+; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.).
+;
+; This is made from the combination of two PVPG molecules (both in this topology and in E. coli).
+;
+[ moleculetype ]
+; Name            nrexcl
+CARD                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 CARD rtp CARD q -2.0
+     1        CH3      1   CARD   C50'      1          0     15.035   ; qtot 0
+     2        CH2      1   CARD   C49'      2          0     14.027   ; qtot 0
+     3        CH2      1   CARD   C48'      2          0     14.027   ; qtot 0
+     4        CH2      1   CARD   C47'      3          0     14.027   ; qtot 0
+     5        CH2      1   CARD   C46'      3          0     14.027   ; qtot 0
+     6        CH2      1   CARD   C45'      4          0     14.027   ; qtot 0
+     7        CH2      1   CARD   C44'      4          0     14.027   ; qtot 0
+     8        CH2      1   CARD   C43'      5          0     14.027   ; qtot 0
+     9        CH2      1   CARD   C42'      5          0     14.027   ; qtot 0
+    10        CH2      1   CARD   C41'      6          0     14.027   ; qtot 0
+    11        CH2      1   CARD   C40'      6          0     14.027   ; qtot 0
+    12        CH2      1   CARD   C39'      7          0     14.027   ; qtot 0
+    13        CH2      1   CARD   C38'      7          0     14.027   ; qtot 0
+    14        CH2      1   CARD   C37'      8          0     14.027   ; qtot 0
+    15        CH2      1   CARD   C36'      8          0     14.027   ; qtot 0
+    16          O      1   CARD   O35'      9       -0.6    15.9994   ; qtot -0.6
+    17        CH0      1   CARD   C34'      9        0.8     12.011   ; qtot 0.2
+    18         OE      1   CARD   O33'      9       -0.7    15.9994   ; qtot -0.5
+    19        CH2      1   CARD   C32'      9        0.5     14.027   ; qtot 0
+    20        CH3      1   CARD   CA2'     10          0     15.035   ; qtot 0
+    21        CH2      1   CARD   CA1'     11          0     14.027   ; qtot 0
+    22        CH2      1   CARD   C31'     11          0     14.027   ; qtot 0
+    23        CH2      1   CARD   C30'     12          0     14.027   ; qtot 0
+    24        CH2      1   CARD   C29'     12          0     14.027   ; qtot 0
+    25        CH2      1   CARD   C28'     13          0     14.027   ; qtot 0
+    26        CR1      1   CARD   C27'     13          0     13.019   ; qtot 0		; double bond
+    27        CR1      1   CARD   C26'     14          0     13.019   ; qtot 0		; double bond
+    28        CH2      1   CARD   C25'     14          0     14.027   ; qtot 0
+    29        CH2      1   CARD   C24'     15          0     14.027   ; qtot 0
+    30        CH2      1   CARD   C23'     15          0     14.027   ; qtot 0
+    31        CH2      1   CARD   C22'     16          0     14.027   ; qtot 0
+    32        CH2      1   CARD   C21'     16          0     14.027   ; qtot 0
+    33        CH2      1   CARD   C20'     17          0     14.027   ; qtot 0
+    34        CH2      1   CARD   C19'     17          0     14.027   ; qtot 0
+    35        CH2      1   CARD   C18'     18          0     14.027   ; qtot 0
+    36        CH2      1   CARD   C17'     18          0     14.027   ; qtot 0
+    37          O      1   CARD   O16'     19       -0.7    15.9994   ; qtot -0.7
+    38        CH0      1   CARD   C15'     19        0.7     12.011   ; qtot 0
+    39         OE      1   CARD   O14'     19       -0.7    15.9994   ; qtot -0.7
+    40        CH1      1   CARD   C13'     19        0.3     13.019   ; qtot -0.4
+    41        CH2      1   CARD   C12'     19        0.4     14.027   ; qtot 0
+    42         OA      1   CARD   O11'     20       -0.7    15.9994   ; qtot -0.7
+    43         OM      1   CARD   O10'     20       -0.8    15.9994   ; qtot -1.5
+    44         OM      1   CARD    O9'     20       -0.8    15.9994   ; qtot -2.3
+    45          P      1   CARD    P8'     20        1.7    30.9738   ; qtot -0.6
+    46         OA      1   CARD    O7'     20       -0.8    15.9994   ; qtot -1.4
+    47        CH2      1   CARD    C6'     20        0.4     14.027   ; qtot -1
+    48        CH1      1   CARD     C3     21      0.157     13.019   ; qtot -0.843
+    49         OA      1   CARD     O4     21     -0.574    15.9994   ; qtot -1.417
+    50          H      1   CARD     H5     21      0.417      1.008   ; qtot -1
+    51        CH2      1   CARD     C6     22        0.4     14.027   ; qtot -0.6
+    52         OA      1   CARD     O7     22       -0.8    15.9994   ; qtot -1.4
+    53          P      1   CARD     P8     22        1.7    30.9738   ; qtot 0.3
+    54         OM      1   CARD     O9     22       -0.8    15.9994   ; qtot -0.5
+    55         OM      1   CARD    O10     22       -0.8    15.9994   ; qtot -1.3
+    56         OA      1   CARD    O11     22       -0.7    15.9994   ; qtot -2
+    57        CH2      1   CARD    C12     23        0.4     14.027   ; qtot -1.6
+    58        CH1      1   CARD    C13     23        0.3     13.019   ; qtot -1.3
+    59         OE      1   CARD    O14     23       -0.7    15.9994   ; qtot -2
+    60        CH0      1   CARD    C15     23        0.7     12.011   ; qtot -1.3
+    61          O      1   CARD    O16     23       -0.7    15.9994   ; qtot -2
+    62        CH2      1   CARD    C17     24          0     14.027   ; qtot -2
+    63        CH2      1   CARD    C18     24          0     14.027   ; qtot -2
+    64        CH2      1   CARD    C19     25          0     14.027   ; qtot -2
+    65        CH2      1   CARD    C20     25          0     14.027   ; qtot -2
+    66        CH2      1   CARD    C21     26          0     14.027   ; qtot -2
+    67        CH2      1   CARD    C22     26          0     14.027   ; qtot -2
+    68        CH2      1   CARD    C23     27          0     14.027   ; qtot -2
+    69        CH2      1   CARD    C24     27          0     14.027   ; qtot -2
+    70        CH2      1   CARD    C25     28          0     14.027   ; qtot -2
+    71        CR1      1   CARD    C26     28          0     13.019   ; qtot -2		; double bond
+    72        CR1      1   CARD    C27     29          0     13.019   ; qtot -2		; double bond
+    73        CH2      1   CARD    C28     29          0     14.027   ; qtot -2
+    74        CH2      1   CARD    C29     30          0     14.027   ; qtot -2
+    75        CH2      1   CARD    C30     30          0     14.027   ; qtot -2
+    76        CH2      1   CARD    C31     31          0     14.027   ; qtot -2
+    77        CH2      1   CARD    CA1     31          0     14.027   ; qtot -2
+    78        CH3      1   CARD    CA2     32          0     15.035   ; qtot -2
+    79        CH2      1   CARD    C32     33        0.5     14.027   ; qtot -1.5
+    80         OE      1   CARD    O33     33       -0.7    15.9994   ; qtot -2.2
+    81        CH0      1   CARD    C34     33        0.8     12.011   ; qtot -1.4
+    82          O      1   CARD    O35     33       -0.6    15.9994   ; qtot -2
+    83        CH2      1   CARD    C36     34          0     14.027   ; qtot -2
+    84        CH2      1   CARD    C37     34          0     14.027   ; qtot -2
+    85        CH2      1   CARD    C38     35          0     14.027   ; qtot -2
+    86        CH2      1   CARD    C39     35          0     14.027   ; qtot -2
+    87        CH2      1   CARD    C40     36          0     14.027   ; qtot -2
+    88        CH2      1   CARD    C41     36          0     14.027   ; qtot -2
+    89        CH2      1   CARD    C42     37          0     14.027   ; qtot -2
+    90        CH2      1   CARD    C43     37          0     14.027   ; qtot -2
+    91        CH2      1   CARD    C44     38          0     14.027   ; qtot -2
+    92        CH2      1   CARD    C45     38          0     14.027   ; qtot -2
+    93        CH2      1   CARD    C46     39          0     14.027   ; qtot -2
+    94        CH2      1   CARD    C47     39          0     14.027   ; qtot -2
+    95        CH2      1   CARD    C48     40          0     14.027   ; qtot -2
+    96        CH2      1   CARD    C49     40          0     14.027   ; qtot -2
+    97        CH3      1   CARD    C50     41          0     15.035   ; qtot -2
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1530  7.1500e+06
+    2     3     2    0.1530  7.1500e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1530  7.1500e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1530  7.1500e+06
+    7     8     2    0.1530  7.1500e+06
+    8     9     2    0.1530  7.1500e+06
+    9    10     2    0.1530  7.1500e+06
+   10    11     2    0.1530  7.1500e+06
+   11    12     2    0.1530  7.1500e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1530  7.1500e+06
+   15    17     2    0.1480  7.6400e+06
+   16    17     2    0.1230  1.6600e+07
+   17    18     2    0.1330  1.1800e+07
+   18    19     2    0.1430  8.1800e+06
+   19    40     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1330  1.1800e+07	; double bond
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   36    38     2    0.1480  7.6400e+06
+   37    38     2    0.1230  1.6600e+07
+   38    39     2    0.1330  1.1800e+07
+   39    40     2    0.1430  8.1800e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1430  8.1800e+06
+   42    45     2    0.1610  4.8400e+06
+   43    45     2    0.1480  8.6000e+06
+   44    45     2    0.1480  8.6000e+06
+   45    46     2    0.1610  4.8400e+06
+   46    47     2    0.1430  8.1800e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1430  8.1800e+06
+   48    51     2    0.1530  7.1500e+06
+   49    50     2    0.1000  1.5700e+07
+   51    52     2    0.1430  8.1800e+06
+   52    53     2    0.1610  4.8400e+06
+   53    54     2    0.1480  8.6000e+06
+   53    55     2    0.1480  8.6000e+06
+   53    56     2    0.1610  4.8400e+06
+   56    57     2    0.1430  8.1800e+06
+   57    58     2    0.1530  7.1500e+06
+   58    59     2    0.1430  8.1800e+06
+   58    79     2    0.1530  7.1500e+06
+   59    60     2    0.1330  1.1800e+07
+   60    61     2    0.1230  1.6600e+07
+   60    62     2    0.1480  7.6400e+06
+   62    63     2    0.1530  7.1500e+06
+   63    64     2    0.1530  7.1500e+06
+   64    65     2    0.1530  7.1500e+06
+   65    66     2    0.1530  7.1500e+06
+   66    67     2    0.1530  7.1500e+06
+   67    68     2    0.1530  7.1500e+06
+   68    69     2    0.1530  7.1500e+06
+   69    70     2    0.1530  7.1500e+06
+   70    71     2    0.1530  7.1500e+06
+   71    72     2    0.1330  1.1800e+07	; double bond
+   72    73     2    0.1530  7.1500e+06
+   73    74     2    0.1530  7.1500e+06
+   74    75     2    0.1530  7.1500e+06
+   75    76     2    0.1530  7.1500e+06
+   76    77     2    0.1530  7.1500e+06
+   77    78     2    0.1530  7.1500e+06
+   79    80     2    0.1430  8.1800e+06
+   80    81     2    0.1330  1.1800e+07
+   81    82     2    0.1230  1.6600e+07
+   81    83     2    0.1480  7.6400e+06
+   83    84     2    0.1530  7.1500e+06
+   84    85     2    0.1530  7.1500e+06
+   85    86     2    0.1530  7.1500e+06
+   86    87     2    0.1530  7.1500e+06
+   87    88     2    0.1530  7.1500e+06
+   88    89     2    0.1530  7.1500e+06
+   89    90     2    0.1530  7.1500e+06
+   90    91     2    0.1530  7.1500e+06
+   91    92     2    0.1530  7.1500e+06
+   92    93     2    0.1530  7.1500e+06
+   93    94     2    0.1530  7.1500e+06
+   94    95     2    0.1530  7.1500e+06
+   95    96     2    0.1530  7.1500e+06
+   96    97     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    7    10     1 
+    8    11     1 
+    9    12     1 
+   10    13     1 
+   11    14     1 
+   12    15     1 
+   13    17     1 
+   14    16     1 
+   14    18     1 
+   15    19     1 
+   16    19     1 
+   17    40     1 
+   18    39     1 
+   18    41     1 
+   19    38     1 
+   19    42     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+;
+; No pair around double bond
+;
+;   25    28     1 
+;
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   32    35     1 
+   33    36     1 
+   34    38     1 
+   35    37     1 
+   35    39     1 
+   36    40     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    45     1 
+   41    43     1 
+   41    44     1 
+   41    46     1 
+   42    47     1 
+   43    47     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   46    51     1 
+   47    50     1 
+   47    52     1 
+   48    53     1 
+   49    52     1 
+   50    51     1 
+   51    54     1 
+   51    55     1 
+   51    56     1 
+   52    57     1 
+   53    58     1 
+   54    57     1 
+   55    57     1 
+   56    59     1 
+   56    79     1 
+   57    60     1 
+   57    80     1 
+   58    61     1 
+   58    62     1 
+   58    81     1 
+   59    63     1 
+   59    80     1 
+   60    64     1 
+   60    79     1 
+   61    63     1 
+   62    65     1 
+   63    66     1 
+   64    67     1 
+   65    68     1 
+   66    69     1 
+   67    70     1 
+   68    71     1 
+   69    72     1 
+;
+; No pair around double bond
+;
+;   70    73     1 
+;
+   71    74     1 
+   72    75     1 
+   73    76     1 
+   74    77     1 
+   75    78     1 
+   79    82     1 
+   79    83     1 
+   80    84     1 
+   81    85     1 
+   82    84     1 
+   83    86     1 
+   84    87     1 
+   85    88     1 
+   86    89     1 
+   87    90     1 
+   88    91     1 
+   89    92     1 
+   90    93     1 
+   91    94     1 
+   92    95     1 
+   93    96     1 
+   94    97     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    111.00      530.00
+    2     3     4     2    111.00      530.00
+    3     4     5     2    111.00      530.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    111.00      530.00
+    7     8     9     2    111.00      530.00
+    8     9    10     2    111.00      530.00
+    9    10    11     2    111.00      530.00
+   10    11    12     2    111.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    17     2    111.00      530.00
+   15    17    16     2    125.00      750.00
+   15    17    18     2    113.00      545.00
+   16    17    18     2    122.00      700.00
+   17    18    19     2    117.00      635.00
+   18    19    40     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    120.00      560.00	; double bond
+   26    27    28     2    120.00      560.00	; double bond
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   33    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    38     2    111.00      530.00
+   36    38    37     2    125.00      750.00
+   36    38    39     2    113.00      545.00
+   37    38    39     2    122.00      700.00
+   38    39    40     2    117.00      635.00
+   19    40    39     2    109.50      520.00
+   19    40    41     2    109.50      520.00
+   39    40    41     2    109.50      520.00
+   40    41    42     2    111.00      530.00
+   41    42    45     2    120.00      530.00
+   42    45    43     2    109.60      450.00
+   42    45    44     2    109.60      450.00
+   42    45    46     2    103.00      420.00
+   43    45    44     2    120.00      780.00
+   43    45    46     2    109.60      450.00
+   44    45    46     2    109.60      450.00
+   45    46    47     2    120.00      530.00
+   46    47    48     2    109.50      520.00
+   47    48    49     2    109.50      520.00
+   47    48    51     2    109.50      520.00
+   49    48    51     2    109.50      520.00
+   48    49    50     2    109.50      450.00
+   48    51    52     2    109.50      520.00
+   51    52    53     2    120.00      530.00
+   52    53    54     2    109.60      450.00
+   52    53    55     2    109.60      450.00
+   52    53    56     2    103.00      420.00
+   54    53    55     2    120.00      780.00
+   54    53    56     2    109.60      450.00
+   55    53    56     2    109.60      450.00
+   53    56    57     2    120.00      530.00
+   56    57    58     2    111.00      530.00
+   57    58    59     2    109.50      520.00
+   57    58    79     2    109.50      520.00
+   59    58    79     2    109.50      520.00
+   58    59    60     2    117.00      635.00
+   59    60    61     2    122.00      700.00
+   59    60    62     2    113.00      545.00
+   61    60    62     2    125.00      750.00
+   60    62    63     2    111.00      530.00
+   62    63    64     2    111.00      530.00
+   63    64    65     2    111.00      530.00
+   64    65    66     2    111.00      530.00
+   65    66    67     2    111.00      530.00
+   66    67    68     2    111.00      530.00
+   67    68    69     2    111.00      530.00
+   68    69    70     2    111.00      530.00
+   69    70    71     2    111.00      530.00
+   70    71    72     2    120.00      560.00	; double bond
+   71    72    73     2    120.00      560.00	; double bond
+   72    73    74     2    111.00      530.00
+   73    74    75     2    111.00      530.00
+   74    75    76     2    111.00      530.00
+   75    76    77     2    111.00      530.00
+   76    77    78     2    111.00      530.00
+   58    79    80     2    111.00      530.00
+   79    80    81     2    117.00      635.00
+   80    81    82     2    122.00      700.00
+   80    81    83     2    113.00      545.00
+   82    81    83     2    125.00      750.00
+   81    83    84     2    111.00      530.00
+   83    84    85     2    111.00      530.00
+   84    85    86     2    111.00      530.00
+   85    86    87     2    111.00      530.00
+   86    87    88     2    111.00      530.00
+   87    88    89     2    111.00      530.00
+   88    89    90     2    111.00      530.00
+   89    90    91     2    111.00      530.00
+   90    91    92     2    111.00      530.00
+   91    92    93     2    111.00      530.00
+   92    93    94     2    111.00      530.00
+   93    94    95     2    111.00      530.00
+   94    95    96     2    111.00      530.00
+   95    96    97     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       5.92          3
+    2     3     4     5     1    0.000       5.92          3
+    3     4     5     6     1    0.000       5.92          3
+    4     5     6     7     1    0.000       5.92          3
+    5     6     7     8     1    0.000       5.92          3
+    6     7     8     9     1    0.000       5.92          3
+    7     8     9    10     1    0.000       5.92          3
+    8     9    10    11     1    0.000       5.92          3
+    9    10    11    12     1    0.000       5.92          3
+   10    11    12    13     1    0.000       5.92          3
+   11    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    17     1    0.000       5.92          3
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    180.000       24.0          2
+   17    18    19    40     1    0.000       3.77          3
+   18    19    40    41     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+;
+   23    24    25    26     1  	 0.000       5.92          3		   
+   24    25    26    27     1	 0.000        1.0          6
+   26    27    28    29     1	 0.000        1.0          6
+   27    28    29    30     1  	 0.000       5.92          3	   
+;
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   32    33    34    35     1    0.000       5.92          3
+   33    34    35    36     1    0.000       5.92          3
+   34    35    36    38     1    0.000       5.92          3
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    180.000       24.0          2
+   38    39    40    41     1    0.000       3.77          3
+   19    40    41    42     1    0.000       5.92          3
+   40    41    42    45     1    0.000       3.77          3
+   41    42    45    46     1    0.000       3.19          3
+   41    42    45    46     1    0.000       5.09          2
+   42    45    46    47     1    0.000       3.19          3
+   42    45    46    47     1    0.000       5.09          2
+   45    46    47    48     1    0.000       3.77          3
+   46    47    48    51     1    0.000       5.92          3
+   47    48    49    50     1    0.000       1.26          3
+   47    48    51    52     1    0.000       5.92          3
+   48    51    52    53     1    0.000       3.77          3
+   51    52    53    56     1    0.000       5.09          2
+   51    52    53    56     1    0.000       3.19          3
+   52    53    56    57     1    0.000       5.09          2
+   52    53    56    57     1    0.000       3.19          3
+   53    56    57    58     1    0.000       3.77          3
+   56    57    58    79     1    0.000       5.92          3
+   57    58    59    60     1    0.000       3.77          3
+   57    58    79    80     1    0.000       5.92          3
+   58    59    60    62     1    180.000       24.0          2
+   59    60    62    63     1    0.000        1.0          6
+   60    62    63    64     1    0.000       5.92          3
+   62    63    64    65     1    0.000       5.92          3
+   63    64    65    66     1    0.000       5.92          3
+   64    65    66    67     1    0.000       5.92          3
+   65    66    67    68     1    0.000       5.92          3
+   66    67    68    69     1    0.000       5.92          3
+   67    68    69    70     1    0.000       5.92          3
+;   
+   68    69    70    71     1  	 0.000       5.92          3
+   69    70    71    72     1	 0.000        1.0          6
+   71    72    73    74     1	 0.000        1.0          6
+   72    73    74    75     1  	 0.000       5.92          3
+; 
+   73    74    75    76     1    0.000       5.92          3
+   74    75    76    77     1    0.000       5.92          3
+   75    76    77    78     1    0.000       5.92          3
+   58    79    80    81     1    0.000       3.77          3
+   79    80    81    83     1    180.000       24.0          2
+   80    81    83    84     1    0.000        1.0          6
+   81    83    84    85     1    0.000       5.92          3
+   83    84    85    86     1    0.000       5.92          3
+   84    85    86    87     1    0.000       5.92          3
+   85    86    87    88     1    0.000       5.92          3
+   86    87    88    89     1    0.000       5.92          3
+   87    88    89    90     1    0.000       5.92          3
+   88    89    90    91     1    0.000       5.92          3
+   89    90    91    92     1    0.000       5.92          3
+   90    91    92    93     1    0.000       5.92          3
+   91    92    93    94     1    0.000       5.92          3
+   92    93    94    95     1    0.000       5.92          3
+   93    94    95    96     1    0.000       5.92          3
+   94    95    96    97     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   16    15    18    17     2    0.0   167.42309
+   25    26    27    28     2    0.0   167.42309
+   37    36    39    38     2    0.0   167.42309
+   40    39    19    41     2    35.26439   334.84617	; R
+   47    49    51    48     2    35.26439   334.84617	; S (well, not a true chiral centre in CARD)
+   57    59    79    58     2    35.26439   334.84617	; S
+   60    59    62    61     2    0.0   167.42309
+   70    71    72    73     2    0.0   167.42309
+   81    80    83    82     2    0.0   167.42309
+
+
+
+[ moleculetype ]
+; Name   nrexcl
+CHOL     3
+[ atoms ]
+;  nr  type  resnr  resid  atom  cgnr  charge    mass    total_charge
+    1  CH2r    1     CHOL    C1    1    0.000  14.0270 
+    2  CH2r    1     CHOL    C2    1    0.000  14.0270 
+    3   CH1    1     CHOL    C3    1    0.250  13.0190 
+    4    OA    1     CHOL    O1    1   -0.650  15.9994 
+    5     H    1     CHOL   HO1    1    0.400   1.0080 
+    6  CH2r    1     CHOL    C4    1    0.000  14.0270      ;  0.000
+    7     C    1     CHOL    C5    2    0.100  12.0110 
+    8   CR1    1     CHOL    C6    2   -0.100  13.0190 
+    9  CH2r    1     CHOL    C7    2    0.000  14.0270 
+   10   CH1    1     CHOL    C8    2    0.000  13.0190 
+   11   CH1    1     CHOL    C9    2    0.000  13.0190 
+   12   CH0    1     CHOL   C10    2    0.000  12.0110 
+   13   CH3    1     CHOL   C19    2    0.000  15.0350      ;  0.000
+   14  CH2r    1     CHOL   C11    3    0.000  14.0270 
+   15   CH1    1     CHOL   C14    3    0.000  13.0190 
+   16  CH2r    1     CHOL   C12    3    0.000  14.0270 
+   17   CH0    1     CHOL   C13    3    0.000  12.0110 
+   18   CH3    1     CHOL   C18    3    0.000  15.0350      ;  0.000
+   19  CH2r    1     CHOL   C15    4    0.000  14.0270 
+   20  CH2r    1     CHOL   C16    4    0.000  14.0270 
+   21   CH1    1     CHOL   C17    4    0.000  13.0190      ;  0.000
+   22   CH1    1     CHOL   C20    5    0.000  13.0190 
+   23   CH3    1     CHOL   C21    5    0.000  15.0350 
+   24   CH2    1     CHOL   C22    5    0.000  14.0270 
+   25   CH2    1     CHOL   C23    5    0.000  14.0270 
+   26   CH2    1     CHOL   C24    5    0.000  14.0270 
+   27   CH1    1     CHOL   C25    5    0.000  13.0190 
+   28   CH3    1     CHOL   C26    5    0.000  15.0350 
+   29   CH3    1     CHOL   C27    5    0.000  15.0350      ;  0.000
+; total charge of the molecule:   0.000
+[ bonds ]
+;  ai   aj  funct   c0         c1
+    1    2    2   0.1530   7.1500e+06
+    1   12    2   0.1530   7.1500e+06
+    2    3    2   0.1530   7.1500e+06
+    3    4    2   0.1430   8.1800e+06
+    3    6    2   0.1530   7.1500e+06
+    4    5    2   0.1000   1.5700e+07
+    6    7    2   0.1530   7.1500e+06
+    7    8    2   0.1330   1.1800e+07
+    7   12    2   0.1530   7.1500e+06
+    8    9    2   0.1530   7.1500e+06
+    9   10    2   0.1530   7.1500e+06
+   10   11    2   0.1530   7.1500e+06
+   10   15    2   0.1530   7.1500e+06
+   11   12    2   0.1530   7.1500e+06
+   11   14    2   0.1530   7.1500e+06
+   12   13    2   0.1530   7.1500e+06
+   14   16    2   0.1530   7.1500e+06
+   15   17    2   0.1530   7.1500e+06
+   15   19    2   0.1530   7.1500e+06
+   16   17    2   0.1530   7.1500e+06
+   17   18    2   0.1530   7.1500e+06
+   17   21    2   0.1530   7.1500e+06
+   19   20    2   0.1530   7.1500e+06
+   20   21    2   0.1530   7.1500e+06
+   21   22    2   0.1530   7.1500e+06
+   22   23    2   0.1530   7.1500e+06
+   22   24    2   0.1530   7.1500e+06
+   24   25    2   0.1530   7.1500e+06
+   25   26    2   0.1530   7.1500e+06
+   26   27    2   0.1530   7.1500e+06
+   27   29    2   0.1530   7.1500e+06
+   27   28    2   0.1530   7.1500e+06
+[ pairs ]
+;  ai   aj  funct  ;  all 1-4 pairs but the ones excluded in GROMOS itp
+    1    4    1
+    1    6    1
+    1    8    1
+    1   10    1
+    1   14    1
+    2    5    1
+    2    7    1
+    2   11    1
+    2   13    1
+    3    8    1
+    3   12    1
+    4    7    1
+    5    6    1
+    6   11    1
+    6   13    1
+    7   10    1
+    7   14    1
+    8   11    1
+    8   13    1
+    8   15    1
+    9   14    1
+    9   17    1
+    9   19    1
+   10   13    1
+   10   16    1
+   10   18    1
+   10   20    1
+   10   21    1
+   11   17    1
+   11   19    1
+   12   15    1
+   12   16    1
+   13   14    1
+   14   15    1
+   14   18    1
+   14   21    1
+   15   22    1
+   16   19    1
+   16   20    1
+   16   22    1
+   17   23    1
+   17   24    1
+   18   19    1
+   18   20    1
+   18   22    1
+   19   22    1
+   20   23    1
+   20   24    1
+   21   25    1
+   22   26    1
+   23   25    1
+   24   27    1
+   25   28    1
+   25   29    1
+[ angles ]
+;  ai   aj   ak  funct   angle     fc
+    2    1   12    2    111.00   530.00
+    1    2    3    2    111.00   530.00
+    2    3    4    2    111.00   530.00
+    2    3    6    2    111.00   530.00
+    4    3    6    2    111.00   530.00
+    3    4    5    2    109.50   450.00
+    3    6    7    2    111.00   530.00
+    6    7    8    2    120.00   560.00
+    6    7   12    2    120.00   560.00
+    8    7   12    2    120.00   560.00
+    7    8    9    2    120.00   560.00
+    8    9   10    2    111.00   530.00
+    9   10   11    2    111.00   530.00
+    9   10   15    2    111.00   530.00
+   11   10   15    2    111.00   530.00
+   10   11   12    2    111.00   530.00
+   10   11   14    2    111.00   530.00
+   12   11   14    2    111.00   530.00
+    1   12    7    2    111.00   530.00
+    1   12   11    2    111.00   530.00
+    1   12   13    2    111.00   530.00
+    7   12   11    2    111.00   530.00
+    7   12   13    2    111.00   530.00
+   11   12   13    2    111.00   530.00
+   11   14   16    2    111.00   530.00
+   10   15   17    2    111.00   530.00
+   10   15   19    2    116.00   465.00
+   17   15   19    2    103.00   420.00
+   14   16   17    2    111.00   530.00
+   15   17   16    2    111.00   530.00
+   15   17   18    2    111.00   530.00
+   15   17   21    2    103.00   420.00
+   16   17   18    2    111.00   530.00
+   16   17   21    2    116.00   465.00
+   18   17   21    2    111.00   530.00
+   15   19   20    2    103.00   420.00
+   19   20   21    2    108.00   465.00
+   17   21   20    2    103.00   420.00
+   17   21   22    2    111.00   530.00
+   20   21   22    2    111.00   530.00
+   21   22   23    2    111.00   530.00
+   21   22   24    2    111.00   530.00
+   23   22   24    2    111.00   530.00
+   22   24   25    2    111.00   530.00
+   24   25   26    2    111.00   530.00
+   25   26   27    2    111.00   530.00
+   26   27   28    2    111.00   530.00
+   26   27   29    2    111.00   530.00
+   28   27   29    2    111.00   530.00
+[ dihedrals ]
+; GROMOS improper dihedrals
+;  ai   aj   ak   al  funct   angle     fc
+   12    7    8    9    2      0.00   167.36
+    7    6    8   12    2      0.00   167.36
+    3    2    4    6    2     35.26   334.72
+   10    9   11   15    2     35.26   334.72
+   11   12   10   14    2     35.26   334.72
+   15   17   10   19    2     35.26   334.72
+   21   17   20   22    2     35.26   334.72
+   22   21   23   24    2     35.26   334.72
+   27   26   28   29    2     35.26   334.72
+[ dihedrals ]
+;  ai   aj   ak   al  funct    ph0      cp     mult
+   12    1    2    3    1      0.00     5.92    3
+    2    1   12    7    1      0.00     5.92    3
+    1    2    3    6    1      0.00     5.92    3
+    2    3    4    5    1      0.00     1.26    3
+    2    3    6    7    1      0.00     5.92    3
+    3    6    7   12    1      0.00     1.00    6
+    6    7   12    1    1      0.00     1.00    6
+    7    8    9   10    1      0.00     1.00    6
+    8    9   10   11    1      0.00     5.92    3
+    9   10   11   12    1      0.00     5.92    3
+    9   10   15   17    1      0.00     5.92    3
+   10   11   12    7    1      0.00     5.92    3
+   10   11   14   16    1      0.00     5.92    3
+   11   14   16   17    1      0.00     5.92    3
+   10   15   17   16    1      0.00     5.92    3
+   17   15   19   20    1      0.00     5.92    3
+   14   16   17   15    1      0.00     5.92    3
+   15   17   21   20    1      0.00     5.92    3
+   15   19   20   21    1      0.00     5.92    3
+   19   20   21   17    1      0.00     5.92    3
+   17   21   22   24    1      0.00     5.92    3
+   21   22   24   25    1      0.00     5.92    3
+   22   24   25   26    1      0.00     5.92    3
+   24   25   26   27    1      0.00     5.92    3
+   25   26   27   28    1      0.00     5.92    3
+[ exclusions ]
+;  ai   aj  funct  ;  GROMOS 1-4 exclusions
+    6    9
+    9   12
+
+;
+; GROMOS-CKP L-POPS. Thomas Piggot 2011
+;
+[ moleculetype ]
+; Name            nrexcl
+POPS                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1         OM      1   POPS     O1      1     -0.635    15.9994   ; qtot -0.635
+     2         OM      1   POPS     O2      1     -0.635    15.9994   ; qtot -1.27
+     3          C      1   POPS     C3      1       0.27     12.011   ; qtot -1
+     4        CH1      1   POPS     C4      2        0.3     13.019   ; qtot -0.7
+     5         NL      1   POPS     N5      2       -0.5    14.0067   ; qtot -1.2
+     6          H      1   POPS    HN1      2        0.4      1.008   ; qtot -0.8
+     7          H      1   POPS    HN2      2        0.4      1.008   ; qtot -0.4
+     8          H      1   POPS    HN3      2        0.4      1.008   ; qtot 0
+     9        CH2      1   POPS     C6      3        0.4     14.027   ; qtot 0.4
+    10         OA      1   POPS     O7      3       -0.8    15.9994   ; qtot -0.4
+    11          P      1   POPS     P8      3        1.7    30.9738   ; qtot 1.3
+    12         OM      1   POPS     O9      3       -0.8    15.9994   ; qtot 0.5
+    13         OM      1   POPS    O10      3       -0.8    15.9994   ; qtot -0.3
+    14         OA      1   POPS    O11      3       -0.7    15.9994   ; qtot -1
+    15        CH2      1   POPS    C12      4        0.4     14.027   ; qtot -0.6
+    16        CH1      1   POPS    C13      4        0.3     13.019   ; qtot -0.3
+    17         OE      1   POPS    O14      4       -0.7    15.9994   ; qtot -1
+    18        CH0      1   POPS    C15      4        0.7     12.011   ; qtot -0.3
+    19          O      1   POPS    O16      4       -0.7    15.9994   ; qtot -1
+    20        CH2      1   POPS    C17      5          0     14.027   ; qtot -1
+    21        CH2      1   POPS    C18      5          0     14.027   ; qtot -1
+    22        CH2      1   POPS    C19      6          0     14.027   ; qtot -1
+    23        CH2      1   POPS    C20      6          0     14.027   ; qtot -1
+    24        CH2      1   POPS    C21      7          0     14.027   ; qtot -1
+    25        CH2      1   POPS    C22      7          0     14.027   ; qtot -1
+    26        CH2      1   POPS    C23      8          0     14.027   ; qtot -1
+    27        CR1      1   POPS    C24      8          0     13.019   ; qtot -1
+    28        CR1      1   POPS    C25      9          0     13.019   ; qtot -1
+    29        CH2      1   POPS    C26      9          0     14.027   ; qtot -1
+    30        CH2      1   POPS    C27     10          0     14.027   ; qtot -1
+    31        CH2      1   POPS    C28     10          0     14.027   ; qtot -1
+    32        CH2      1   POPS    C29     11          0     14.027   ; qtot -1
+    33        CH2      1   POPS    C30     11          0     14.027   ; qtot -1
+    34        CH2      1   POPS    C31     12          0     14.027   ; qtot -1
+    35        CH2      1   POPS    CA1     12          0     14.027   ; qtot -1
+    36        CH3      1   POPS    CA2     13          0     15.035   ; qtot -1
+    37        CH2      1   POPS    C32     14        0.5     14.027   ; qtot -0.5
+    38         OE      1   POPS    O33     14       -0.7    15.9994   ; qtot -1.2
+    39        CH0      1   POPS    C34     14        0.8     12.011   ; qtot -0.4
+    40          O      1   POPS    O35     14       -0.6    15.9994   ; qtot -1
+    41        CH2      1   POPS    C36     15          0     14.027   ; qtot -1
+    42        CH2      1   POPS    C37     15          0     14.027   ; qtot -1
+    43        CH2      1   POPS    C38     16          0     14.027   ; qtot -1
+    44        CH2      1   POPS    C39     16          0     14.027   ; qtot -1
+    45        CH2      1   POPS    C40     17          0     14.027   ; qtot -1
+    46        CH2      1   POPS    C41     17          0     14.027   ; qtot -1
+    47        CH2      1   POPS    C42     18          0     14.027   ; qtot -1
+    48        CH2      1   POPS    C43     18          0     14.027   ; qtot -1
+    49        CH2      1   POPS    C44     19          0     14.027   ; qtot -1
+    50        CH2      1   POPS    C45     19          0     14.027   ; qtot -1
+    51        CH2      1   POPS    C46     20          0     14.027   ; qtot -1
+    52        CH2      1   POPS    C47     20          0     14.027   ; qtot -1
+    53        CH2      1   POPS    C48     21          0     14.027   ; qtot -1
+    54        CH2      1   POPS    C49     21          0     14.027   ; qtot -1
+    55        CH3      1   POPS    C50     22          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     3     2    0.1250  1.3400e+07
+    2     3     2    0.1250  1.3400e+07
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1470  8.7100e+06
+    4     9     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.8700e+07
+    5     7     2    0.1000  1.8700e+07
+    5     8     2    0.1000  1.8700e+07
+    9    10     2    0.1430  8.1800e+06
+   10    11     2    0.1610  4.8400e+06
+   11    12     2    0.1480  8.6000e+06
+   11    13     2    0.1480  8.6000e+06
+   11    14     2    0.1610  4.8400e+06
+   14    15     2    0.1430  8.1800e+06
+   15    16     2    0.1530  7.1500e+06
+   16    17     2    0.1430  8.1800e+06
+   16    37     2    0.1530  7.1500e+06
+   17    18     2    0.1330  1.1800e+07
+   18    19     2    0.1230  1.6600e+07
+   18    20     2    0.1480  7.6400e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1330  1.1800e+07
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   37    38     2    0.1430  8.1800e+06
+   38    39     2    0.1330  1.1800e+07
+   39    40     2    0.1230  1.6600e+07
+   39    41     2    0.1480  7.6400e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+   53    54     2    0.1530  7.1500e+06
+   54    55     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     5     1 
+    1     9     1 
+    2     5     1 
+    2     9     1 
+    3    10     1 
+    4    11     1 
+    5    10     1 
+    9    12     1 
+    9    13     1 
+    9    14     1 
+   10    15     1 
+   11    16     1 
+   12    15     1 
+   13    15     1 
+   14    17     1 
+   14    37     1 
+   15    18     1 
+   15    38     1 
+   16    19     1 
+   16    20     1 
+   16    39     1 
+   17    21     1 
+   17    38     1 
+   18    22     1 
+   18    37     1 
+   19    21     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   32    35     1 
+   33    36     1 
+   37    40     1 
+   37    41     1 
+   38    42     1 
+   39    43     1 
+   40    42     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+   51    54     1 
+   52    55     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     3     2     2    126.00      770.00
+    1     3     4     2    117.00      635.00
+    2     3     4     2    117.00      635.00
+    3     4     5     2    109.50      520.00
+    3     4     9     2    109.50      520.00
+    5     4     9     2    109.50      520.00
+    4     5     6     2    109.50      425.00
+    4     5     7     2    109.50      425.00
+    4     5     8     2    109.50      425.00
+    6     5     7     2    109.50      380.00
+    6     5     8     2    109.50      380.00
+    7     5     8     2    109.50      380.00
+    4     9    10     2    109.50      520.00
+    9    10    11     2    120.00      530.00
+   10    11    12     2    109.60      450.00
+   10    11    13     2    109.60      450.00
+   10    11    14     2    103.00      420.00
+   12    11    13     2    120.00      780.00
+   12    11    14     2    109.60      450.00
+   13    11    14     2    109.60      450.00
+   11    14    15     2    120.00      530.00
+   14    15    16     2    111.00      530.00
+   15    16    17     2    109.50      520.00
+   15    16    37     2    109.50      520.00
+   17    16    37     2    109.50      520.00
+   16    17    18     2    117.00      635.00
+   17    18    19     2    122.00      700.00
+   17    18    20     2    113.00      545.00
+   19    18    20     2    125.00      750.00
+   18    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    120.00      560.00
+   27    28    29     2    120.00      560.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   33    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   16    37    38     2    111.00      530.00
+   37    38    39     2    117.00      635.00
+   38    39    40     2    122.00      700.00
+   38    39    41     2    113.00      545.00
+   40    39    41     2    125.00      750.00
+   39    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+   52    53    54     2    111.00      530.00
+   53    54    55     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    2     3     4     5     1    0.000        1.0          6
+    3     4     5     6     1    0.000       3.77          3
+    5     4     9    10     1    0.000       5.92          3
+    4     9    10    11     1    0.000       3.77          3
+    9    10    11    14     1    0.000       5.09          2
+    9    10    11    14     1    0.000       3.19          3
+   10    11    14    15     1    0.000       5.09          2
+   10    11    14    15     1    0.000       3.19          3
+   11    14    15    16     1    0.000       3.77          3
+   14    15    16    37     1    0.000       5.92          3
+   15    16    17    18     1    0.000       3.77          3
+   15    16    37    38     1    0.000       5.92          3
+   16    17    18    20     1    180.000       24.0          2
+   17    18    20    21     1    0.000        1.0          6
+   18    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1	 0.000       5.92          3
+   25    26    27    28     1	 0.000        1.0          6
+   27    28    29    30     1	 0.000        1.0          6
+   28    29    30    31     1	 0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   32    33    34    35     1    0.000       5.92          3
+   33    34    35    36     1    0.000       5.92          3
+   16    37    38    39     1    0.000       3.77          3
+   37    38    39    41     1    180.000       24.0          2
+   38    39    41    42     1    0.000        1.0          6
+   39    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+   51    52    53    54     1    0.000       5.92          3
+   52    53    54    55     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    1     2     4     3     2    0.0   167.42309
+    4     5     3     9     2    35.26439   334.84617 ; L
+   15    37    17    16     2    35.26439   334.84617
+   18    17    20    19     2    0.0   167.42309
+   26    27    28    29     2    0.0   167.42309
+   39    38    41    40     2    0.0   167.42309
+
+[ moleculetype ]
+; Name            nrexcl
+POPA                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 POPA rtp POPA q  0.0
+     1         OM      1   POPA     O7      2       -1.001  15.9994   ; qtot 0.6
+     2          P      1   POPA     P1      2        1.596  30.9738   ; qtot 2.3
+     3         OM      1   POPA     O9      2       -1.001  15.9994   ; qtot 1.5
+     4         OM      1   POPA    O10      2       -1.001  15.9994   ; qtot 0.7
+     5         OA      1   POPA    O11      2       -0.823  15.9994   ; qtot 0
+     6        CH2      1   POPA    C12      3        0.53     14.027   ; qtot 0.4
+     7        CH1      1   POPA    C13      3        0.4     13.019   ; qtot 0.7
+     8         OE      1   POPA    O14      3       -0.7    15.9994   ; qtot 0
+     9        CH0      1   POPA    C15      3        0.7     12.011   ; qtot 0.7
+    10          O      1   POPA    O16      3       -0.7    15.9994   ; qtot 0
+    11        CH2      1   POPA    C17      4          0     14.027   ; qtot 0
+    12        CH2      1   POPA    C18      4          0     14.027   ; qtot 0
+    13        CH2      1   POPA    C19      5          0     14.027   ; qtot 0
+    14        CH2      1   POPA    C20      5          0     14.027   ; qtot 0
+    15        CH2      1   POPA    C21      6          0     14.027   ; qtot 0
+    16        CH2      1   POPA    C22      6          0     14.027   ; qtot 0
+    17        CH2      1   POPA    C23      7          0     14.027   ; qtot 0
+    18        CR1      1   POPA    C24      7          0     13.019   ; qtot 0		; double bond
+    19        CR1      1   POPA    C25      8          0     13.019   ; qtot 0		; double bond
+    20        CH2      1   POPA    C26      8          0     14.027   ; qtot 0
+    21        CH2      1   POPA    C27      9          0     14.027   ; qtot 0		
+    22        CH2      1   POPA    C28      9          0     14.027   ; qtot 0
+    23        CH2      1   POPA    C29     10          0     14.027   ; qtot 0
+    24        CH2      1   POPA    C30     10          0     14.027   ; qtot 0
+    25        CH2      1   POPA    C31     11          0     14.027   ; qtot 0
+    26        CH2      1   POPA    CA1     11          0     14.027   ; qtot 0
+    27        CH3      1   POPA    CA2     12          0     15.035   ; qtot 0
+    28        CH2      1   POPA    C32     13        0.5     14.027   ; qtot 0.5
+    29         OE      1   POPA    O33     13       -0.7    15.9994   ; qtot -0.2
+    30        CH0      1   POPA    C34     13        0.8     12.011   ; qtot 0.6
+    31          O      1   POPA    O35     13       -0.6    15.9994   ; qtot 0
+    32        CH2      1   POPA    C36     14          0     14.027   ; qtot 0
+    33        CH2      1   POPA    C37     14          0     14.027   ; qtot 0
+    34        CH2      1   POPA    C38     15          0     14.027   ; qtot 0
+    35        CH2      1   POPA    C39     15          0     14.027   ; qtot 0
+    36        CH2      1   POPA    C40     16          0     14.027   ; qtot 0
+    37        CH2      1   POPA    C41     16          0     14.027   ; qtot 0
+    38        CH2      1   POPA    C42     17          0     14.027   ; qtot 0
+    39        CH2      1   POPA    C43     17          0     14.027   ; qtot 0
+    40        CH2      1   POPA    C44     18          0     14.027   ; qtot 0
+    41        CH2      1   POPA    C45     18          0     14.027   ; qtot 0
+    42        CH2      1   POPA    C46     19          0     14.027   ; qtot 0
+    43        CH2      1   POPA    C47     19          0     14.027   ; qtot 0
+    44        CH2      1   POPA    C48     20          0     14.027   ; qtot 0
+    45        CH2      1   POPA    C49     20          0     14.027   ; qtot 0
+    46        CH3      1   POPA    C50     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1480  8.6000e+06
+    2     3     2    0.1480  8.6000e+06
+    2    4     2    0.1480  8.6000e+06
+    2    5     2    0.1610  4.8400e+06
+   5    6     2    0.1430  8.1800e+06
+   6    7     2    0.1530  7.1500e+06
+   7    8     2    0.1430  8.1800e+06
+   7    28     2    0.1530  7.1500e+06
+   8    9     2    0.1330  1.1800e+07
+   9    10     2    0.1230  1.6600e+07
+   9    11     2    0.1480  7.6400e+06
+   11    12     2    0.1530  7.1500e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1530  7.1500e+06
+   15    16     2    0.1530  7.1500e+06
+   16    17     2    0.1530  7.1500e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1330  1.1800e+07	; double bond
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   28    29     2    0.1430  8.1800e+06
+   29    30     2    0.1330  1.1800e+07
+   30    31     2    0.1230  1.6600e+07
+   30    32     2    0.1480  7.6400e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1    6     1 
+    2    7     1 
+    3    6     1 
+   4    6     1 
+   5    8     1 
+   5    28     1 
+   6    9     1 
+   6    29     1 
+   7    10     1 
+   7    11     1 
+   7    30     1 
+   8    12     1 
+   8    29     1 
+   9    13     1 
+   9    28     1 
+   10    12     1 
+   11    14     1 
+   12    15     1 
+   13    16     1 
+   14    17     1 
+   15    18     1 
+   16    19     1 
+;
+; No pair around double bond
+;
+;   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   28    31     1 
+   28    32     1 
+   29    33     1 
+   30    34     1 
+   31    33     1 
+   32    35     1 
+   33    36     1 
+   34    37     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    120.00      1338.88
+    1     2    4     2    120.00      1338.88
+    1     2    5     2    109.60      932.53 
+    3     2    4     2    120.00      1338.88
+    3     2    5     2    109.60      932.53 
+   4     2    5     2    109.60      932.53 
+    2    5    6     2    120.00      530.00
+   5    6    7     2    111.00      530.00
+   6    7    8     2    109.50      520.00
+   6    7    28     2    109.50      520.00
+   8    7    28     2    109.50      520.00
+   7    8    9     2    117.00      635.00
+   8    9    10     2    122.00      700.00
+   8    9    11     2    113.00      545.00
+   10    9    11     2    125.00      750.00
+   9    11    12     2    111.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    16     2    111.00      530.00
+   15    16    17     2    111.00      530.00
+   16    17    18     2    111.00      530.00
+   17    18    19     2    120.00      560.00	; double bond
+   18    19    20     2    120.00      560.00	; double bond
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   7    28    29     2    111.00      530.00
+   28    29    30     2    117.00      635.00
+   29    30    31     2    122.00      700.00
+   29    30    32     2    113.00      545.00
+   31    30    32     2    125.00      750.00
+   30    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   33    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2    5    6     1    0.000       1.05          3
+    2    5    6    7     1    0.000       3.77          3
+   5    6    7    28     1    0.000       5.92          3
+   6    7    8    9     1    0.000       3.77          3
+   6    7    28    29     1    0.000       5.92          3
+   7    8    9    11     1    180.000       24.0          2
+   8    9    11    12     1    0.000        1.0          6
+   9    11    12    13     1    0.000       5.92          3
+   11    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    16     1    0.000       5.92          3
+   14    15    16    17     1    0.000       5.92          3
+   15    16    17    18     1    0.000       5.92          3
+   16    17    18    19     1    0.000        1.0          6
+   18    19    20    21     1 	 0.000        1.0          6
+   19    20    21    22     1	 0.000       5.92          3
+   20    21    22    23     1	 0.000       5.92          3
+   21    22    23    24     1 	 0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   7    28    29    30     1    0.000       3.77          3
+   28    29    30    32     1    180.000       24.0          2
+   29    30    32    33     1    0.000        1.0          6
+   30    32    33    34     1    0.000       5.92          3
+   32    33    34    35     1    0.000       5.92          3
+   33    34    35    36     1    0.000       5.92          3
+   34    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   6    28    8    7     2    35.26439   334.84617
+   9    8    11    10     2    0.0   167.42309
+   17    18    19    20     2    0.0   167.42309 ; double bond
+   30    29    32    31     2    0.0   167.42309 
+
+[ moleculetype ]
+; Name            nrexcl
+DAG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DAG rtp DAG q  0.0
+    1           H      1   DAG    H1A      1        0.4     1.000    ; qtot 0.4
+    2          OA      1   DAG    O11      1       -0.63   15.9994   ; qtot -0.23
+    3         CH2      1   DAG    C12      1        0.4     14.027   ; qtot 0.17
+    4         CH1      1   DAG    C13      2        0.33     13.019   ; qtot 0.5
+    5          OE      1   DAG    O14      2       -0.6    15.9994   ; qtot -0.1
+    6         CH0      1   DAG    C15      2        0.7     12.011   ; qtot 0.6
+    7           O      1   DAG    O16      2       -0.6    15.9994   ; qtot 0
+    8         CH2      1   DAG    C17      4          0     14.027   ; qtot 0
+    9         CH2      1   DAG    C18      4          0     14.027   ; qtot 0
+    10        CH2      1   DAG    C19      5          0     14.027   ; qtot 0
+    11        CH2      1   DAG    C20      5          0     14.027   ; qtot 0
+    12        CH2      1   DAG    C21      6          0     14.027   ; qtot 0
+    13        CH2      1   DAG    C22      6          0     14.027   ; qtot 0
+    14        CH2      1   DAG    C23      7          0     14.027   ; qtot 0
+    15        CR1      1   DAG    C24      7          0     13.019   ; qtot 0		; double bond
+    16        CR1      1   DAG    C25      8          0     13.019   ; qtot 0		; double bond
+    17        CH2      1   DAG    C26      8          0     14.027   ; qtot 0
+    18        CH2      1   DAG    C27      9          0     14.027   ; qtot 0		
+    19        CH2      1   DAG    C28      9          0     14.027   ; qtot 0
+    20        CH2      1   DAG    C29     10          0     14.027   ; qtot 0
+    21        CH2      1   DAG    C30     10          0     14.027   ; qtot 0
+    22        CH2      1   DAG    C31     11          0     14.027   ; qtot 0
+    23        CH2      1   DAG    CA1     11          0     14.027   ; qtot 0
+    24        CH3      1   DAG    CA2     12          0     15.035   ; qtot 0
+    25        CH2      1   DAG    C32     13        0.5     14.027   ; qtot 0.5
+    26         OE      1   DAG    O33     13       -0.7    15.9994   ; qtot -0.2
+    27        CH0      1   DAG    C34     13        0.8     12.011   ; qtot 0.6
+    28          O      1   DAG    O35     13       -0.6    15.9994   ; qtot 0
+    29        CH2      1   DAG    C36     14          0     14.027   ; qtot 0
+    30        CH2      1   DAG    C37     14          0     14.027   ; qtot 0
+    31        CH2      1   DAG    C38     15          0     14.027   ; qtot 0
+    32        CH2      1   DAG    C39     15          0     14.027   ; qtot 0
+    33        CH2      1   DAG    C40     16          0     14.027   ; qtot 0
+    34        CH2      1   DAG    C41     16          0     14.027   ; qtot 0
+    35        CH2      1   DAG    C42     17          0     14.027   ; qtot 0
+    36        CH2      1   DAG    C43     17          0     14.027   ; qtot 0
+    37        CH2      1   DAG    C44     18          0     14.027   ; qtot 0
+    38        CH2      1   DAG    C45     18          0     14.027   ; qtot 0
+    39        CH2      1   DAG    C46     19          0     14.027   ; qtot 0
+    40        CH2      1   DAG    C47     19          0     14.027   ; qtot 0
+    41        CH2      1   DAG    C48     20          0     14.027   ; qtot 0
+    42        CH2      1   DAG    C49     20          0     14.027   ; qtot 0
+    43        CH3      1   DAG    C50     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     2     2    0.1000  1.5700e+07
+   2     3     2    0.1430  8.1800e+06
+   3     4     2    0.1530  7.1500e+06
+   4     5     2    0.1430  8.1800e+06
+   4    25     2    0.1530  7.1500e+06
+   5     6     2    0.1330  1.1800e+07
+   6     7     2    0.1230  1.6600e+07
+   6     8     2    0.1480  7.6400e+06
+   8     9     2    0.1530  7.1500e+06
+   9    10     2    0.1530  7.1500e+06
+   10   11     2    0.1530  7.1500e+06
+   11   12     2    0.1530  7.1500e+06
+   12   13     2    0.1530  7.1500e+06
+   13   14     2    0.1530  7.1500e+06
+   14   15     2    0.1530  7.1500e+06
+   15   16     2    0.1330  1.1800e+07	; double bond
+   16   17     2    0.1530  7.1500e+06
+   17   18     2    0.1530  7.1500e+06
+   18   19     2    0.1530  7.1500e+06
+   19   20     2    0.1530  7.1500e+06
+   20   21     2    0.1530  7.1500e+06
+   21   22     2    0.1530  7.1500e+06
+   22   23     2    0.1530  7.1500e+06
+   23   24     2    0.1530  7.1500e+06
+   25   26     2    0.1430  8.1800e+06
+   26   27     2    0.1330  1.1800e+07
+   27   28     2    0.1230  1.6600e+07
+   27   29     2    0.1480  7.6400e+06
+   29   30     2    0.1530  7.1500e+06
+   30   31     2    0.1530  7.1500e+06
+   31   32     2    0.1530  7.1500e+06
+   32   33     2    0.1530  7.1500e+06
+   33   34     2    0.1530  7.1500e+06
+   34   35     2    0.1530  7.1500e+06
+   35   36     2    0.1530  7.1500e+06
+   36   37     2    0.1530  7.1500e+06
+   37   38     2    0.1530  7.1500e+06
+   38   39     2    0.1530  7.1500e+06
+   39   40     2    0.1530  7.1500e+06
+   40   41     2    0.1530  7.1500e+06
+   41   42     2    0.1530  7.1500e+06
+   42   43     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     3     1 
+   2     5     1 
+   2    25     1 
+   3     6     1 
+   3    26     1 
+   4     7     1 
+   4     8     1 
+   4    27     1 
+   5     9     1 
+   5    26     1 
+   6    10     1 
+   6    25     1 
+   7     9     1 
+   8    11     1 
+   9    12     1 
+   10   13     1 
+   11   14     1 
+   12   15     1 
+   13   16     1 
+;
+; No pair around double bond
+;
+;   14    17     1 
+   15    18     1 
+   16    19     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   25    28     1 
+   25    29     1 
+   26    30     1 
+   27    31     1 
+   28    30     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   32    35     1 
+   33    36     1 
+   34    37     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+
+    1     2     3     2    109.50      450.00
+    2     3     4     2    111.00      530.00
+    3     4     5     2    109.50      520.00
+    3     4    25     2    109.50      520.00
+    5     4    25     2    109.50      520.00
+    4     5     6     2    117.00      635.00
+    5     6     7     2    122.00      700.00
+    5     6     8     2    113.00      545.00
+    7     6     8     2    125.00      750.00
+    6     8     9     2    111.00      530.00
+    8     9    10     2    111.00      530.00
+    9    10    11     2    111.00      530.00
+   10    11    12     2    111.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    16     2    120.00      560.00	; double bond
+   15    16    17     2    120.00      560.00	; double bond
+   16    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+    4    25    26     2    111.00      530.00
+   25    26    27     2    117.00      635.00
+   26    27    28     2    122.00      700.00
+   26    27    29     2    113.00      545.00
+   28    27    29     2    125.00      750.00
+   27    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   33    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4    25     1    0.000       5.92          3
+    3     4     5     6     1    0.000       3.77          3
+    3     4    25    26     1    0.000       5.92          3
+    4     5     6     8     1    180.000       24.0          2
+    5     6     8     9     1    0.000        1.0          6
+    6     8     9    10     1    0.000       5.92          3
+    8     9    10    11     1    0.000       5.92          3
+    9    10    11    12     1    0.000       5.92          3
+   10    11    12    13     1    0.000       5.92          3
+   11    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    16     1    0.000        1.0          6
+   15    16    17    18     1 	 0.000        1.0          6
+   16    17    18    19     1	 0.000       5.92          3
+   17    18    19    20     1	 0.000       5.92          3
+   18    19    20    21     1 	 0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+    4    25    26    27     1    0.000       3.77          3
+   25    26    27    29     1    180.000       24.0          2
+   26    27    29    30     1    0.000        1.0          6
+   27    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   32    33    34    35     1    0.000       5.92          3
+   33    34    35    36     1    0.000       5.92          3
+   34    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3    25     5     4     2    35.26439   334.84617
+    6     5     8     7     2    0.0   167.42309
+   14    15    16    17     2    0.0   167.42309 ; double bond
+   27    26    29    28     2    0.0   167.42309 
+
+;
+; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012
+;
+; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters:
+; 
+; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study
+; http://pubs.acs.org/doi/abs/10.1021/bi101743w
+;
+; and for the rest of the lipid parameters:
+;
+; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study
+; http://pubs.acs.org/doi/abs/10.1021/ct3003157
+;
+[ moleculetype ]
+; Name            nrexcl
+PIP2                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 PIP2 rtp PIP2 q -5.0
+     1        CH1_      1   PIP2     C1      1      0.232     13.019   ; qtot 0.232
+     2         OA_      1   PIP2   OP11      1     -0.632    15.9994   ; qtot -0.4
+     3          P_      1   PIP2     P1      1        1.7    30.9738   ; qtot 1.3
+     4         OM_      1   PIP2   OP12      1       -0.8    15.9994   ; qtot 0.5
+     5         OM_      1   PIP2   OP13      1       -0.8    15.9994   ; qtot -0.3
+     6         OA_      1   PIP2   OP14      1       -0.7    15.9994   ; qtot -1
+     7        CH2_      1   PIP2     C7      2        0.4     14.027   ; qtot -0.6
+     8        CH1_      1   PIP2     C8      2        0.3     13.019   ; qtot -0.3
+     9         OE_      1   PIP2     O9      2       -0.7    15.9994   ; qtot -1
+    10        CH0_      1   PIP2    C10      2        0.7     12.011   ; qtot -0.3
+    11          O_      1   PIP2    O11      2       -0.7    15.9994   ; qtot -1
+    12        CH2_      1   PIP2    C12      3          0     14.027   ; qtot -1
+    13        CH2_      1   PIP2    C13      3          0     14.027   ; qtot -1
+    14        CH2_      1   PIP2    C14      4          0     14.027   ; qtot -1
+    15        CH2_      1   PIP2    C15      4          0     14.027   ; qtot -1
+    16        CH2_      1   PIP2    C16      5          0     14.027   ; qtot -1
+    17        CH2_      1   PIP2    C17      5          0     14.027   ; qtot -1
+    18        CH2_      1   PIP2    C18      6          0     14.027   ; qtot -1
+    19        CH2_      1   PIP2    C19      6          0     14.027   ; qtot -1
+    20        CH2_      1   PIP2    C20      7          0     14.027   ; qtot -1
+    21        CH2_      1   PIP2    C21      7          0     14.027   ; qtot -1
+    22        CH2_      1   PIP2    C22      8          0     14.027   ; qtot -1
+    23        CH2_      1   PIP2    C23      8          0     14.027   ; qtot -1
+    24        CH2_      1   PIP2    C24      9          0     14.027   ; qtot -1
+    25        CH2_      1   PIP2    C25      9          0     14.027   ; qtot -1
+    26        CH2_      1   PIP2    C26     10          0     14.027   ; qtot -1
+    27        CH2_      1   PIP2    CA1     10          0     14.027   ; qtot -1
+    28        CH3_      1   PIP2    CA2     11          0     15.035   ; qtot -1
+    29        CH2_      1   PIP2    C27     12        0.5     14.027   ; qtot -0.5
+    30         OE_      1   PIP2    O28     12       -0.7    15.9994   ; qtot -1.2
+    31        CH0_      1   PIP2    C29     12        0.8     12.011   ; qtot -0.4
+    32          O_      1   PIP2    O30     12       -0.6    15.9994   ; qtot -1
+    33        CH2_      1   PIP2    C31     13          0     14.027   ; qtot -1
+    34        CH2_      1   PIP2    C32     13          0     14.027   ; qtot -1
+    35        CH2_      1   PIP2    C33     14          0     14.027   ; qtot -1
+    36        CH2_      1   PIP2    C34     14          0     14.027   ; qtot -1
+    37        CH2_      1   PIP2    C35     15          0     14.027   ; qtot -1
+    38        CH2_      1   PIP2    C36     15          0     14.027   ; qtot -1
+    39        CH2_      1   PIP2    C37     16          0     14.027   ; qtot -1
+    40        CH2_      1   PIP2    C38     16          0     14.027   ; qtot -1
+    41        CH2_      1   PIP2    C39     17          0     14.027   ; qtot -1
+    42        CH2_      1   PIP2    C40     17          0     14.027   ; qtot -1
+    43        CH2_      1   PIP2    C41     18          0     14.027   ; qtot -1
+    44        CH2_      1   PIP2    C42     18          0     14.027   ; qtot -1
+    45        CH2_      1   PIP2    C43     19          0     14.027   ; qtot -1
+    46        CH2_      1   PIP2    C44     19          0     14.027   ; qtot -1
+    47        CH3_      1   PIP2    C45     20          0     15.035   ; qtot -1
+    48        CH1_      1   PIP2     C2     21      0.232     13.019   ; qtot -0.768
+    49         OA_      1   PIP2     O2     21     -0.642    15.9994   ; qtot -1.41
+    50          H_      1   PIP2    HO2     21       0.41      1.008   ; qtot -1
+    51        CH1_      1   PIP2     C3     22      0.232     13.019   ; qtot -0.768
+    52         OA_      1   PIP2     O3     22     -0.642    15.9994   ; qtot -1.41
+    53          H_      1   PIP2    HO3     22       0.41      1.008   ; qtot -1
+    54        CH1_      1   PIP2     C4     23      0.232     13.019   ; qtot -0.768
+    55         OA_      1   PIP2   OP41     23     -0.825    15.9994   ; qtot -1.593
+    56          P_      1   PIP2     P4     23      1.596    30.9738   ; qtot 0.003
+    57         OM_      1   PIP2   OP42     23     -1.001    15.9994   ; qtot -0.998
+    58         OM_      1   PIP2   OP43     23     -1.001    15.9994   ; qtot -1.999
+    59         OM_      1   PIP2   OP44     23     -1.001    15.9994   ; qtot -3
+    60        CH1_      1   PIP2     C5     24      0.232     13.019   ; qtot -2.768
+    61         OA_      1   PIP2   OP51     24     -0.825    15.9994   ; qtot -3.593
+    62          P_      1   PIP2     P5     24      1.596    30.9738   ; qtot -1.997
+    63         OM_      1   PIP2   OP52     24     -1.001    15.9994   ; qtot -2.998
+    64         OM_      1   PIP2   OP53     24     -1.001    15.9994   ; qtot -3.999
+    65         OM_      1   PIP2   OP54     24     -1.001    15.9994   ; qtot -5
+    66        CH1_      1   PIP2     C6     25      0.232     13.019   ; qtot -4.768
+    67         OA_      1   PIP2     O6     25     -0.642    15.9994   ; qtot -5.41
+    68          H_      1   PIP2    HO6     25       0.41      1.008   ; qtot -5
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1430  8.1800e+06
+    1    48     2    0.1520  5.4300e+06
+    1    66     2    0.1520  5.4300e+06
+    2     3     2    0.1610  4.8400e+06
+    3     4     2    0.1480  8.6000e+06
+    3     5     2    0.1480  8.6000e+06
+    3     6     2    0.1610  4.8400e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1530  7.1500e+06
+    8     9     2    0.1430  8.1800e+06
+    8    29     2    0.1530  7.1500e+06
+    9    10     2    0.1330  1.1800e+07
+   10    11     2    0.1230  1.6600e+07
+   10    12     2    0.1480  7.6400e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1530  7.1500e+06
+   15    16     2    0.1530  7.1500e+06
+   16    17     2    0.1530  7.1500e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   29    30     2    0.1430  8.1800e+06
+   30    31     2    0.1330  1.1800e+07
+   31    32     2    0.1230  1.6600e+07
+   31    33     2    0.1480  7.6400e+06
+   33    34     2    0.1530  7.1500e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   48    49     2    0.1435  6.1000e+06
+   48    51     2    0.1520  5.4300e+06
+   49    50     2    0.1000  1.5700e+07
+   51    52     2    0.1435  6.1000e+06
+   51    54     2    0.1520  5.4300e+06
+   52    53     2    0.1000  1.5700e+07
+   54    55     2    0.1430  8.1800e+06
+   54    60     2    0.1520  5.4300e+06
+   55    56     2    0.1610  4.8400e+06
+   56    57     2    0.1480  8.6000e+06
+   56    58     2    0.1480  8.6000e+06
+   56    59     2    0.1480  8.6000e+06
+   60    61     2    0.1430  8.1800e+06
+   60    66     2    0.1520  5.4300e+06
+   61    62     2    0.1610  4.8400e+06
+   62    63     2    0.1480  8.6000e+06
+   62    64     2    0.1480  8.6000e+06
+   62    65     2    0.1480  8.6000e+06
+   66    67     2    0.1435  6.1000e+06
+   67    68     2    0.1000  1.5700e+07
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    1     5     1 
+    1     6     1 
+    1    50     1 
+    1    52     1 
+    1    54     1 
+    1    61     1 
+    1    68     1 
+    2     7     1 
+    2    49     1 
+    2    51     1 
+    2    60     1 
+    2    67     1 
+    3     8     1 
+    3    48     1 
+    3    66     1 
+    4     7     1 
+    5     7     1 
+    6     9     1 
+    6    29     1 
+    7    10     1 
+    7    30     1 
+    8    11     1 
+    8    12     1 
+    8    31     1 
+    9    13     1 
+    9    30     1 
+   10    14     1 
+   10    29     1 
+   11    13     1 
+   12    15     1 
+   13    16     1 
+   14    17     1 
+   15    18     1 
+   16    19     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   29    32     1 
+   29    33     1 
+   30    34     1 
+   31    35     1 
+   32    34     1 
+   33    36     1 
+   34    37     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   48    53     1 
+   48    55     1 
+   48    60     1 
+   48    67     1 
+   49    52     1 
+   49    54     1 
+   49    66     1 
+   50    51     1 
+   51    56     1 
+   51    61     1 
+   51    66     1 
+   52    55     1 
+   52    60     1 
+   53    54     1 
+   54    57     1 
+   54    58     1 
+   54    59     1 
+   54    62     1 
+   54    67     1 
+   55    61     1 
+   55    66     1 
+   56    60     1 
+   60    63     1 
+   60    64     1 
+   60    65     1 
+   60    68     1 
+   61    67     1 
+   62    66     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1    48     2    109.50      320.00
+    2     1    66     2    109.50      320.00
+   48     1    66     2    109.50      285.00
+    1     2     3     2    120.00      530.00
+    2     3     4     2    109.60      450.00
+    2     3     5     2    109.60      450.00
+    2     3     6     2    103.00      420.00
+    4     3     5     2    120.00      780.00
+    4     3     6     2    109.60      450.00
+    5     3     6     2    109.60      450.00
+    3     6     7     2    120.00      530.00
+    6     7     8     2    111.00      530.00
+    7     8     9     2    109.50      520.00
+    7     8    29     2    109.50      520.00
+    9     8    29     2    109.50      520.00
+    8     9    10     2    117.00      635.00
+    9    10    11     2    122.00      700.00
+    9    10    12     2    113.00      545.00
+   11    10    12     2    125.00      750.00
+   10    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    16     2    111.00      530.00
+   15    16    17     2    111.00      530.00
+   16    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+    8    29    30     2    111.00      530.00
+   29    30    31     2    117.00      635.00
+   30    31    32     2    122.00      700.00
+   30    31    33     2    113.00      545.00
+   32    31    33     2    125.00      750.00
+   31    33    34     2    111.00      530.00
+   33    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+    1    48    49     2    109.50      320.00
+    1    48    51     2    109.50      285.00
+   49    48    51     2    109.50      320.00
+   48    49    50     2    109.50      450.00
+   48    51    52     2    109.50      320.00
+   48    51    54     2    109.50      285.00
+   52    51    54     2    109.50      320.00
+   51    52    53     2    109.50      450.00
+   51    54    55     2    109.50      320.00
+   51    54    60     2    109.50      285.00
+   55    54    60     2    109.50      320.00
+   54    55    56     2    120.00      530.00
+   55    56    57     2    109.60      932.53 
+   55    56    58     2    109.60      932.53 
+   55    56    59     2    109.60      932.53 
+   57    56    58     2    120.00      1338.88
+   57    56    59     2    120.00      1338.88
+   58    56    59     2    120.00      1338.88
+   54    60    61     2    109.50      320.00
+   54    60    66     2    109.50      285.00
+   61    60    66     2    109.50      320.00
+   60    61    62     2    120.00      530.00
+   61    62    63     2    109.60      932.53 
+   61    62    64     2    109.60      932.53 
+   61    62    65     2    109.60      932.53 
+   63    62    64     2    120.00      1338.88
+   63    62    65     2    120.00      1338.88
+   64    62    65     2    120.00      1338.88
+    1    66    60     2    109.50      285.00
+    1    66    67     2    109.50      320.00
+   60    66    67     2    109.50      320.00
+   66    67    68     2    109.50      450.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+   66     1     2     3     1    0.000       3.90          3
+    2     1    48    49     1    0.000       2.09          2
+    2     1    48    51     1    0.000      0.418          2
+   66     1    48    49     1    0.000      0.418          2
+   66     1    48    51     1    0.000       5.92          3
+    2     1    66    60     1    0.000      0.418          2
+   48     1    66    60     1    0.000       5.92          3
+   48     1    66    67     1    0.000      0.418          2
+    1     2     3     6     1    0.000       5.09          2
+    1     2     3     6     1    0.000       3.19          3
+    2     3     6     7     1    0.000       5.09          2
+    2     3     6     7     1    0.000       3.19          3
+    3     6     7     8     1    0.000       3.77          3
+    6     7     8    29     1    0.000       5.92          3
+    7     8     9    10     1    0.000       3.77          3
+    7     8    29    30     1    0.000       5.92          3
+    8     9    10    12     1    180.000       24.0          2
+    9    10    12    13     1    0.000        1.0          6
+   10    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    16     1    0.000       5.92          3
+   14    15    16    17     1    0.000       5.92          3
+   15    16    17    18     1    0.000       5.92          3
+   16    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   25    26    27    28     1    0.000       5.92          3
+    8    29    30    31     1    0.000       3.77          3
+   29    30    31    33     1    180.000       24.0          2
+   30    31    33    34     1    0.000        1.0          6
+   31    33    34    35     1    0.000       5.92          3
+   33    34    35    36     1    0.000       5.92          3
+   34    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+    1    48    49    50     1    0.000       3.90          3
+    1    48    51    52     1    0.000      0.418          2
+    1    48    51    54     1    0.000       5.92          3
+   49    48    51    52     1    0.000       2.09          2
+   49    48    51    54     1    0.000      0.418          2
+   48    51    52    53     1    0.000       3.90          3
+   48    51    54    55     1    0.000      0.418          2
+   48    51    54    60     1    0.000       5.92          3
+   52    51    54    60     1    0.000      0.418          2
+   51    54    55    56     1    0.000       3.90          3
+   51    54    60    61     1    0.000      0.418          2
+   51    54    60    66     1    0.000       5.92          3
+   55    54    60    61     1    0.000       2.09          2
+   55    54    60    66     1    0.000      0.418          2
+   54    55    56    57     1    0.000       1.05          3
+   54    60    61    62     1    0.000       3.90          3
+   54    60    66     1     1    0.000       5.92          3
+   54    60    66    67     1    0.000      0.418          2
+   61    60    66     1     1    0.000      0.418          2
+   61    60    66    67     1    0.000       2.09          2
+   60    61    62    63     1    0.000       1.05          3
+   60    66    67    68     1    0.000       3.90          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    1    66     2    48     2    35.26439   334.84617
+    1    60    67    66     2    35.26439   334.84617
+    7    29     9     8     2    35.26439   334.84617
+   10     9    12    11     2    0.0   167.42309
+   31    30    33    32     2    0.0   167.42309
+   48     1    49    51     2    35.26439   334.84617
+   51    48    52    54     2    35.26439   334.84617
+   54    55    51    60     2    35.26439   334.84617
+   60    54    61    66     2    35.26439   334.84617  
+
+[ moleculetype ]
+; Name   nrexcl
+SDS      3
+[ atoms ]
+;  nr  type  resnr  resid  atom  cgnr  charge    mass    total_charge
+    1   CH2    1     SDS    CAC    1    0.071  14.0270 
+    2   CH3    1     SDS    CAB    1   -0.071  15.0350      ;  0.000
+    3   CH2    1     SDS    CAD    2    0.000  14.0270      ;  0.000
+    4   CH2    1     SDS    CAE    3    0.000  14.0270      ;  0.000
+    5   CH2    1     SDS    CAF    4    0.000  14.0270      ;  0.000
+    6   CH2    1     SDS    CAG    5    0.000  14.0270      ;  0.000
+    7   CH2    1     SDS    CAH    6    0.000  14.0270      ;  0.000
+    8   CH2    1     SDS    CAI    7    0.000  14.0270      ;  0.000
+    9   CH2    1     SDS    CAJ    8    0.000  14.0270      ;  0.000
+   10   CH2    1     SDS    CAK    9    0.000  14.0270      ;  0.000
+   11   CH2    1     SDS    CAL   10    0.000  14.0270      ;  0.000
+   12   CH2    1     SDS    CAM   11    0.262  14.0270 
+   13    OA    1     SDS    OAN   11   -0.445  15.9994 
+   14 SDmso    1     SDS    SAO   11    0.950  32.0600 
+   15    OM    1     SDS    OAP   11   -0.589  15.9994 
+   16    OM    1     SDS    OAA   11   -0.589  15.9994 
+   17    OM    1     SDS    OAQ   11   -0.589  15.9994      ; -1.000
+; total charge of the molecule:  -1.000
+[ bonds ]
+;  ai   aj  funct   c0         c1
+    1    2    2   0.1530   7.1500e+06
+    1    3    2   0.1530   7.1500e+06
+    3    4    2   0.1530   7.1500e+06
+    4    5    2   0.1530   7.1500e+06
+    5    6    2   0.1530   7.1500e+06
+    6    7    2   0.1530   7.1500e+06
+    7    8    2   0.1530   7.1500e+06
+    8    9    2   0.1530   7.1500e+06
+    9   10    2   0.1530   7.1500e+06
+   10   11    2   0.1530   7.1500e+06
+   11   12    2   0.1520   5.4300e+06
+   12   13    2   0.1435   6.1000e+06
+   13   14    2   0.1640   3.3800e+06
+   14   15    2   0.1500   8.3700e+06
+   14   16    2   0.1500   8.3700e+06
+   14   17    2   0.1500   8.3700e+06
+[ pairs ]
+;  ai   aj  funct  ;  all 1-4 pairs but the ones excluded in GROMOS itp
+    1    5    1
+    2    4    1
+    3    6    1
+    4    7    1
+    5    8    1
+    6    9    1
+    7   10    1
+    8   11    1
+    9   12    1
+   10   13    1
+   11   14    1
+   12   15    1
+   12   16    1
+   12   17    1
+[ angles ]
+;  ai   aj   ak  funct   angle     fc
+    2    1    3    2    111.00   530.00
+    1    3    4    2    120.00   560.00
+    3    4    5    2    120.00   560.00
+    4    5    6    2    111.00   530.00
+    5    6    7    2    111.00   530.00
+    6    7    8    2    111.00   530.00
+    7    8    9    2    111.00   530.00
+    8    9   10    2    111.00   530.00
+    9   10   11    2    111.00   530.00
+   10   11   12    2    111.00   530.00
+   11   12   13    2    109.50   320.00
+   12   13   14    2    115.00    50.00
+   13   14   15    2    105.00  1320.00
+   13   14   16    2    105.00  1320.00
+   13   14   17    2    105.00  1320.00
+   15   14   16    2    113.00  2120.00
+   15   14   17    2    113.00  2120.00
+   16   14   17    2    113.00  2120.00
+[ dihedrals ]
+; GROMOS improper dihedrals
+;  ai   aj   ak   al  funct   angle     fc
+[ dihedrals ]
+;  ai   aj   ak   al  funct    ph0      cp     mult
+    2    1    3    4    1      0.00     3.77    3
+    1    3    4    5    1      0.00     3.77    3
+    3    4    5    6    1      0.00     3.77    3
+    4    5    6    7    1      0.00     3.77    3
+    5    6    7    8    1      0.00     3.77    3
+    6    7    8    9    1      0.00     3.77    3
+    7    8    9   10    1      0.00     3.77    3
+    8    9   10   11    1      0.00     3.77    3
+    9   10   11   12    1      0.00     3.77    3
+   10   11   12   13    1      0.00     3.77    3
+   11   12   13   14    1      0.00     1.26    3
+   12   13   14   15    1      0.00     1.05    3
+
+;
+; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+DSPG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPG rtp DSPG q -1.0
+     1          H      1   DSPG     H0      1      0.417      1.008   ; qtot 0.417
+     2         OA      1   DSPG     O1      1     -0.574    15.9994   ; qtot -0.157
+     3        CH2      1   DSPG     C2      1      0.157     14.027   ; qtot 0
+     4        CH1      1   DSPG     C3      2      0.157     13.019   ; qtot 0.157
+     5         OA      1   DSPG     O4      2     -0.574    15.9994   ; qtot -0.417
+     6          H      1   DSPG     H5      2      0.417      1.008   ; qtot 0
+     7        CH2      1   DSPG     C6      3        0.4     14.027   ; qtot 0.4
+     8         OA      1   DSPG     O7      3       -0.8    15.9994   ; qtot -0.4
+     9          P      1   DSPG     P8      3        1.7    30.9738   ; qtot 1.3
+    10         OM      1   DSPG     O9      3       -0.8    15.9994   ; qtot 0.5
+    11         OM      1   DSPG    O10      3       -0.8    15.9994   ; qtot -0.3
+    12         OA      1   DSPG    O11      3       -0.7    15.9994   ; qtot -1
+    13        CH2      1   DSPG    C12      4        0.4     14.027   ; qtot -0.6
+    14        CH1      1   DSPG    C13      4        0.3     13.019   ; qtot -0.3
+    15         OE      1   DSPG    O14      4       -0.7    15.9994   ; qtot -1
+    16        CH0      1   DSPG    C15      4        0.7     12.011   ; qtot -0.3
+    17          O      1   DSPG    O16      4       -0.7    15.9994   ; qtot -1
+    18        CH2      1   DSPG    C17      5          0     14.027   ; qtot -1
+    19        CH2      1   DSPG    C18      5          0     14.027   ; qtot -1
+    20        CH2      1   DSPG    C19      6          0     14.027   ; qtot -1
+    21        CH2      1   DSPG    C20      6          0     14.027   ; qtot -1
+    22        CH2      1   DSPG    C21      7          0     14.027   ; qtot -1
+    23        CH2      1   DSPG    C22      7          0     14.027   ; qtot -1
+    24        CH2      1   DSPG    C23      8          0     14.027   ; qtot -1
+    25        CH2      1   DSPG    C24      8          0     14.027   ; qtot -1
+    26        CH2      1   DSPG    C25      9          0     14.027   ; qtot -1
+    27        CH2      1   DSPG    C26      9          0     14.027   ; qtot -1	
+    28        CH2      1   DSPG    C27     10          0     14.027   ; qtot -1	
+    29        CH2      1   DSPG    C28     10          0     14.027   ; qtot -1
+    30        CH2      1   DSPG    C29     11          0     14.027   ; qtot -1
+    31        CH2      1   DSPG    C30     11          0     14.027   ; qtot -1
+    32        CH2      1   DSPG    C31     12          0     14.027   ; qtot -1
+    33        CH2      1   DSPG    CA1     12          0     14.027   ; qtot -1
+    34        CH3      1   DSPG    CA2     13          0     15.035   ; qtot -1
+    35        CH2      1   DSPG    C32     14        0.5     14.027   ; qtot -0.5
+    36         OE      1   DSPG    O33     14       -0.7    15.9994   ; qtot -1.2
+    37        CH0      1   DSPG    C34     14        0.8     12.011   ; qtot -0.4
+    38          O      1   DSPG    O35     14       -0.6    15.9994   ; qtot -1
+    39        CH2      1   DSPG    C36     15          0     14.027   ; qtot -1
+    40        CH2      1   DSPG    C37     15          0     14.027   ; qtot -1
+    41        CH2      1   DSPG    C38     16          0     14.027   ; qtot -1
+    42        CH2      1   DSPG    C39     16          0     14.027   ; qtot -1
+    43        CH2      1   DSPG    C40     17          0     14.027   ; qtot -1
+    44        CH2      1   DSPG    C41     17          0     14.027   ; qtot -1
+    45        CH2      1   DSPG    C42     18          0     14.027   ; qtot -1
+    46        CH2      1   DSPG    C43     18          0     14.027   ; qtot -1
+    47        CH2      1   DSPG    C44     19          0     14.027   ; qtot -1
+    48        CH2      1   DSPG    C45     19          0     14.027   ; qtot -1
+    49        CH2      1   DSPG    C46     20          0     14.027   ; qtot -1
+    50        CH2      1   DSPG    C47     20          0     14.027   ; qtot -1
+    51        CH2      1   DSPG    C48     21          0     14.027   ; qtot -1
+    52        CH2      1   DSPG    C49     21          0     14.027   ; qtot -1
+    53        CH2      1   DSPG    C50     22          0     14.027   ; qtot -1
+    54        CH2      1   DSPG    C51     22          0     14.027   ; qtot -1
+    55        CH3      1   DSPG    C52     23          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07
+    2     3     2    0.1430  8.1800e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1430  8.1800e+06
+    4     7     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.5700e+07
+    7     8     2    0.1430  8.1800e+06
+    8     9     2    0.1610  4.8400e+06
+    9    10     2    0.1480  8.6000e+06
+    9    11     2    0.1480  8.6000e+06
+    9    12     2    0.1610  4.8400e+06
+   12    13     2    0.1430  8.1800e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1430  8.1800e+06
+   14    35     2    0.1530  7.1500e+06
+   15    16     2    0.1330  1.1800e+07
+   16    17     2    0.1230  1.6600e+07
+   16    18     2    0.1480  7.6400e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   33    34     2    0.1530  7.1500e+06
+   35    36     2    0.1430  8.1800e+06
+   36    37     2    0.1330  1.1800e+07
+   37    38     2    0.1230  1.6600e+07
+   37    39     2    0.1480  7.6400e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+   53    54     2    0.1530  7.1500e+06
+   54    55     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    36     1 
+   14    17     1 
+   14    18     1 
+   14    37     1 
+   15    19     1 
+   15    36     1 
+   16    20     1 
+   16    35     1 
+   17    19     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   31    34     1 
+   35    38     1 
+   35    39     1 
+   36    40     1 
+   37    41     1 
+   38    40     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+   51    54     1 
+   52    55     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00
+    2     3     4     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    3     4     7     2    109.50      520.00
+    5     4     7     2    109.50      520.00
+    4     5     6     2    109.50      450.00
+    4     7     8     2    109.50      520.00
+    7     8     9     2    120.00      530.00
+    8     9    10     2    109.60      450.00
+    8     9    11     2    109.60      450.00
+    8     9    12     2    103.00      420.00
+   10     9    11     2    120.00      780.00
+   10     9    12     2    109.60      450.00
+   11     9    12     2    109.60      450.00
+    9    12    13     2    120.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    109.50      520.00
+   13    14    35     2    109.50      520.00
+   15    14    35     2    109.50      520.00
+   14    15    16     2    117.00      635.00
+   15    16    17     2    122.00      700.00
+   15    16    18     2    113.00      545.00
+   17    16    18     2    125.00      750.00
+   16    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   32    33    34     2    111.00      530.00
+   14    35    36     2    111.00      530.00
+   35    36    37     2    117.00      635.00
+   36    37    38     2    122.00      700.00
+   36    37    39     2    113.00      545.00
+   38    37    39     2    125.00      750.00
+   37    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+   52    53    54     2    111.00      530.00
+   53    54    55     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4     7     1    0.000       5.92          3
+    3     4     5     6     1    0.000       1.26          3
+    3     4     7     8     1    0.000       5.92          3
+    4     7     8     9     1    0.000       3.77          3
+    7     8     9    12     1    0.000       5.09          2
+    7     8     9    12     1    0.000       3.19          3
+    8     9    12    13     1    0.000       5.09          2
+    8     9    12    13     1    0.000       3.19          3
+    9    12    13    14     1    0.000       3.77          3
+   12    13    14    35     1    0.000       5.92          3
+   13    14    15    16     1    0.000       3.77          3
+   13    14    35    36     1    0.000       5.92          3
+   14    15    16    18     1    180.000       24.0          2
+   15    16    18    19     1    0.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1 	 0.000       5.92          3		  
+   25    26    27    28     1	 0.000       5.92          3
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1	 0.000       5.92          3
+   28    29    30    31     1 	 0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   31    32    33    34     1    0.000       5.92          3
+   14    35    36    37     1    0.000       3.77          3
+   35    36    37    39     1    180.000       24.0          2
+   36    37    39    40     1    0.000        1.0          6
+   37    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+   51    52    53    54     1    0.000       5.92          3
+   52    53    54    55     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3     7     5     4     2    35.26439   334.84617	 ; change this improper if want L-DSPG
+   13    35    15    14     2    35.26439   334.84617
+   16    15    18    17     2    0.0   167.42309
+   37    36    39    38     2    0.0   167.42309
+
+;
+; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+DSPC                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPC rtp DSPC q  0.0
+     1        CH3      1   DSPC     C1      1        0.4     15.035   ; qtot 0.4
+     2        CH3      1   DSPC     C2      1        0.4     15.035   ; qtot 0.8
+     3        CH3      1   DSPC     C3      1        0.4     15.035   ; qtot 1.2
+     4         NL      1   DSPC     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   DSPC     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   DSPC     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   DSPC     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   DSPC     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   DSPC     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   DSPC    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   DSPC    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   DSPC    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   DSPC    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   DSPC    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   DSPC    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   DSPC    O16      3       -0.7    15.9994   ; qtot 0
+    17        CH2      1   DSPC    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DSPC    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DSPC    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DSPC    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DSPC    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DSPC    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DSPC    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DSPC    C24      7          0     14.027   ; qtot 0	
+    25        CH2      1   DSPC    C25      8          0     14.027   ; qtot 0	
+    26        CH2      1   DSPC    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DSPC    C27      9          0     14.027   ; qtot 0		
+    28        CH2      1   DSPC    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   DSPC    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   DSPC    C30     10          0     14.027   ; qtot 0
+    31        CH2      1   DSPC    C31     11          0     14.027   ; qtot 0
+    32        CH2      1   DSPC    CA1     11          0     14.027   ; qtot 0
+    33        CH3      1   DSPC    CA2     12          0     15.035   ; qtot 0
+    34        CH2      1   DSPC    C32     13        0.5     14.027   ; qtot 0.5
+    35         OE      1   DSPC    O33     13       -0.7    15.9994   ; qtot -0.2
+    36        CH0      1   DSPC    C34     13        0.8     12.011   ; qtot 0.6
+    37          O      1   DSPC    O35     13       -0.6    15.9994   ; qtot 0
+    38        CH2      1   DSPC    C36     14          0     14.027   ; qtot 0
+    39        CH2      1   DSPC    C37     14          0     14.027   ; qtot 0
+    40        CH2      1   DSPC    C38     15          0     14.027   ; qtot 0
+    41        CH2      1   DSPC    C39     15          0     14.027   ; qtot 0
+    42        CH2      1   DSPC    C40     16          0     14.027   ; qtot 0
+    43        CH2      1   DSPC    C41     16          0     14.027   ; qtot 0
+    44        CH2      1   DSPC    C42     17          0     14.027   ; qtot 0
+    45        CH2      1   DSPC    C43     17          0     14.027   ; qtot 0
+    46        CH2      1   DSPC    C44     18          0     14.027   ; qtot 0
+    47        CH2      1   DSPC    C45     18          0     14.027   ; qtot 0
+    48        CH2      1   DSPC    C46     19          0     14.027   ; qtot 0
+    49        CH2      1   DSPC    C47     19          0     14.027   ; qtot 0
+    50        CH2      1   DSPC    C48     20          0     14.027   ; qtot 0
+    51        CH2      1   DSPC    C49     20          0     14.027   ; qtot 0
+    52        CH2      1   DSPC    C50     21          0     14.027   ; qtot 0
+    53        CH2      1   DSPC    C51     21          0     14.027   ; qtot 0
+    54        CH3      1   DSPC    C52     22          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06
+    2     4     2    0.1470  8.7100e+06
+    3     4     2    0.1470  8.7100e+06
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    34     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   34    35     2    0.1430  8.1800e+06
+   35    36     2    0.1330  1.1800e+07
+   36    37     2    0.1230  1.6600e+07
+   36    38     2    0.1480  7.6400e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+   53    54     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1 
+    2     6     1 
+    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    34     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    17     1 
+   13    36     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   34    37     1 
+   34    38     1 
+   35    39     1 
+   36    40     1 
+   37    39     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+   51    54     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00
+    1     4     3     2    109.50      520.00
+    1     4     5     2    109.50      520.00
+    2     4     3     2    109.50      520.00
+    2     4     5     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    34     2    109.50      520.00
+   14    13    34     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   13    34    35     2    111.00      530.00
+   34    35    36     2    117.00      635.00
+   35    36    37     2    122.00      700.00
+   35    36    38     2    113.00      545.00
+   37    36    38     2    125.00      750.00
+   36    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+   52    53    54     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    34     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    34    35     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1 	 0.000       5.92          3
+   25    26    27    28     1	 0.000       5.92          3
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1 	 0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   13    34    35    36     1    0.000       3.77          3
+   34    35    36    38     1    180.000       24.0          2
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+   51    52    53    54     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   12    34    14    13     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   36    35    38    37     2    0.0   167.42309 
+
+;
+; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups.
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+DSPE                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DSPE rtp DSPE q  0.0
+     1          H      1   DSPE     H1      1        0.4      1.008   ; qtot 0.4
+     2          H      1   DSPE     H2      1        0.4      1.008   ; qtot 0.8
+     3          H      1   DSPE     H3      1        0.4      1.008   ; qtot 1.2
+     4         NL      1   DSPE     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   DSPE     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   DSPE     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   DSPE     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   DSPE     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   DSPE     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   DSPE    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   DSPE    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   DSPE    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   DSPE    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   DSPE    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   DSPE    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   DSPE    O16      3       -0.7    15.9994   ; qtot 0
+    17        CH2      1   DSPE    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DSPE    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DSPE    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DSPE    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DSPE    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DSPE    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DSPE    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DSPE    C24      7          0     14.027   ; qtot 0		
+    25        CH2      1   DSPE    C25      8          0     14.027   ; qtot 0		
+    26        CH2      1   DSPE    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DSPE    C27      9          0     14.027   ; qtot 0		
+    28        CH2      1   DSPE    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   DSPE    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   DSPE    C30     10          0     14.027   ; qtot 0
+    31        CH2      1   DSPE    C31     11          0     14.027   ; qtot 0
+    32        CH2      1   DSPE    CA1     11          0     14.027   ; qtot 0
+    33        CH3      1   DSPE    CA2     12          0     15.035   ; qtot 0
+    34        CH2      1   DSPE    C32     13        0.5     14.027   ; qtot 0.5
+    35         OE      1   DSPE    O33     13       -0.7    15.9994   ; qtot -0.2
+    36        CH0      1   DSPE    C34     13        0.8     12.011   ; qtot 0.6
+    37          O      1   DSPE    O35     13       -0.6    15.9994   ; qtot 0
+    38        CH2      1   DSPE    C36     14          0     14.027   ; qtot 0
+    39        CH2      1   DSPE    C37     14          0     14.027   ; qtot 0
+    40        CH2      1   DSPE    C38     15          0     14.027   ; qtot 0
+    41        CH2      1   DSPE    C39     15          0     14.027   ; qtot 0
+    42        CH2      1   DSPE    C40     16          0     14.027   ; qtot 0
+    43        CH2      1   DSPE    C41     16          0     14.027   ; qtot 0
+    44        CH2      1   DSPE    C42     17          0     14.027   ; qtot 0
+    45        CH2      1   DSPE    C43     17          0     14.027   ; qtot 0
+    46        CH2      1   DSPE    C44     18          0     14.027   ; qtot 0
+    47        CH2      1   DSPE    C45     18          0     14.027   ; qtot 0
+    48        CH2      1   DSPE    C46     19          0     14.027   ; qtot 0
+    49        CH2      1   DSPE    C47     19          0     14.027   ; qtot 0
+    50        CH2      1   DSPE    C48     20          0     14.027   ; qtot 0
+    51        CH2      1   DSPE    C49     20          0     14.027   ; qtot 0
+    52        CH2      1   DSPE    C50     21          0     14.027   ; qtot 0
+    53        CH2      1   DSPE    C51     21          0     14.027   ; qtot 0
+    54        CH3      1   DSPE    C52     22          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07
+    2     4     2    0.1000  1.8700e+07
+    3     4     2    0.1000  1.8700e+07
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    34     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   32    33     2    0.1530  7.1500e+06
+   34    35     2    0.1430  8.1800e+06
+   35    36     2    0.1330  1.1800e+07
+   36    37     2    0.1230  1.6600e+07
+   36    38     2    0.1480  7.6400e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+   51    52     2    0.1530  7.1500e+06
+   52    53     2    0.1530  7.1500e+06
+   53    54     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    34     1 
+   12    15     1 
+   12    35     1 
+   13    16     1 
+   13    17     1 
+   13    36     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   30    33     1 
+   34    37     1 
+   34    38     1 
+   35    39     1 
+   36    40     1 
+   37    39     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+   49    52     1 
+   50    53     1 
+   51    54     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00
+    1     4     3     2    109.50      380.00
+    1     4     5     2    109.50      425.00
+    2     4     3     2    109.50      380.00
+    2     4     5     2    109.50      425.00
+    3     4     5     2    109.50      425.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    34     2    109.50      520.00
+   14    13    34     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   31    32    33     2    111.00      530.00
+   13    34    35     2    111.00      530.00
+   34    35    36     2    117.00      635.00
+   35    36    37     2    122.00      700.00
+   35    36    38     2    113.00      545.00
+   37    36    38     2    125.00      750.00
+   36    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+   50    51    52     2    111.00      530.00
+   51    52    53     2    111.00      530.00
+   52    53    54     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    34     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    34    35     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1 	 0.000       5.92          3
+   25    26    27    28     1	 0.000       5.92          3
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1 	 0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   30    31    32    33     1    0.000       5.92          3
+   13    34    35    36     1    0.000       3.77          3
+   34    35    36    38     1    180.000       24.0          2
+   35    36    38    39     1    0.000        1.0          6
+   36    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+   49    50    51    52     1    0.000       5.92          3
+   50    51    52    53     1    0.000       5.92          3
+   51    52    53    54     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   12    34    14    13     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   36    35    38    37     2    0.0   167.42309
+
+;
+; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+DPPG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DPPG rtp DPPG q -1.0
+     1          H      1   DPPG     H0      1      0.417      1.008   ; qtot 0.417
+     2         OA      1   DPPG     O1      1     -0.574    15.9994   ; qtot -0.157
+     3        CH2      1   DPPG     C2      1      0.157     14.027   ; qtot 0
+     4        CH1      1   DPPG     C3      2      0.157     13.019   ; qtot 0.157
+     5         OA      1   DPPG     O4      2     -0.574    15.9994   ; qtot -0.417
+     6          H      1   DPPG     H5      2      0.417      1.008   ; qtot 0
+     7        CH2      1   DPPG     C6      3        0.4     14.027   ; qtot 0.4
+     8         OA      1   DPPG     O7      3       -0.8    15.9994   ; qtot -0.4
+     9          P      1   DPPG     P8      3        1.7    30.9738   ; qtot 1.3
+    10         OM      1   DPPG     O9      3       -0.8    15.9994   ; qtot 0.5
+    11         OM      1   DPPG    O10      3       -0.8    15.9994   ; qtot -0.3
+    12         OA      1   DPPG    O11      3       -0.7    15.9994   ; qtot -1
+    13        CH2      1   DPPG    C12      4        0.4     14.027   ; qtot -0.6
+    14        CH1      1   DPPG    C13      4        0.3     13.019   ; qtot -0.3
+    15         OE      1   DPPG    O14      4       -0.7    15.9994   ; qtot -1
+    16        CH0      1   DPPG    C15      4        0.7     12.011   ; qtot -0.3
+    17          O      1   DPPG    O16      4       -0.7    15.9994   ; qtot -1
+    18        CH2      1   DPPG    C17      5          0     14.027   ; qtot -1
+    19        CH2      1   DPPG    C18      5          0     14.027   ; qtot -1
+    20        CH2      1   DPPG    C19      6          0     14.027   ; qtot -1
+    21        CH2      1   DPPG    C20      6          0     14.027   ; qtot -1
+    22        CH2      1   DPPG    C21      7          0     14.027   ; qtot -1
+    23        CH2      1   DPPG    C22      7          0     14.027   ; qtot -1
+    24        CH2      1   DPPG    C23      8          0     14.027   ; qtot -1
+    25        CH2      1   DPPG    C24      8          0     14.027   ; qtot -1
+    26        CH2      1   DPPG    C25      9          0     14.027   ; qtot -1
+    27        CH2      1   DPPG    C26      9          0     14.027   ; qtot -1	
+    28        CH2      1   DPPG    C27     10          0     14.027   ; qtot -1	
+    29        CH2      1   DPPG    C28     10          0     14.027   ; qtot -1
+    30        CH2      1   DPPG    C29     11          0     14.027   ; qtot -1
+    31        CH2      1   DPPG    C30     11          0     14.027   ; qtot -1
+    32        CH3      1   DPPG    C31     12          0     15.035   ; qtot -1
+    33        CH2      1   DPPG    C32     13        0.5     14.027   ; qtot -0.5
+    34         OE      1   DPPG    O33     13       -0.7    15.9994   ; qtot -1.2
+    35        CH0      1   DPPG    C34     13        0.8     12.011   ; qtot -0.4
+    36          O      1   DPPG    O35     13       -0.6    15.9994   ; qtot -1
+    37        CH2      1   DPPG    C36     14          0     14.027   ; qtot -1
+    38        CH2      1   DPPG    C37     14          0     14.027   ; qtot -1
+    39        CH2      1   DPPG    C38     15          0     14.027   ; qtot -1
+    40        CH2      1   DPPG    C39     15          0     14.027   ; qtot -1
+    41        CH2      1   DPPG    C40     16          0     14.027   ; qtot -1
+    42        CH2      1   DPPG    C41     16          0     14.027   ; qtot -1
+    43        CH2      1   DPPG    C42     17          0     14.027   ; qtot -1
+    44        CH2      1   DPPG    C43     17          0     14.027   ; qtot -1
+    45        CH2      1   DPPG    C44     18          0     14.027   ; qtot -1
+    46        CH2      1   DPPG    C45     18          0     14.027   ; qtot -1
+    47        CH2      1   DPPG    C46     19          0     14.027   ; qtot -1
+    48        CH2      1   DPPG    C47     19          0     14.027   ; qtot -1
+    49        CH2      1   DPPG    C48     20          0     14.027   ; qtot -1
+    50        CH2      1   DPPG    C49     20          0     14.027   ; qtot -1
+    51        CH3      1   DPPG    C50     21          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07
+    2     3     2    0.1430  8.1800e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1430  8.1800e+06
+    4     7     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.5700e+07
+    7     8     2    0.1430  8.1800e+06
+    8     9     2    0.1610  4.8400e+06
+    9    10     2    0.1480  8.6000e+06
+    9    11     2    0.1480  8.6000e+06
+    9    12     2    0.1610  4.8400e+06
+   12    13     2    0.1430  8.1800e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1430  8.1800e+06
+   14    33     2    0.1530  7.1500e+06
+   15    16     2    0.1330  1.1800e+07
+   16    17     2    0.1230  1.6600e+07
+   16    18     2    0.1480  7.6400e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   31    32     2    0.1530  7.1500e+06
+   33    34     2    0.1430  8.1800e+06
+   34    35     2    0.1330  1.1800e+07
+   35    36     2    0.1230  1.6600e+07
+   35    37     2    0.1480  7.6400e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+   50    51     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1 
+   12    33     1 
+   13    16     1 
+   13    34     1 
+   14    17     1 
+   14    18     1 
+   14    35     1 
+   15    19     1 
+   15    34     1 
+   16    20     1 
+   16    33     1 
+   17    19     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   29    32     1 
+   33    36     1 
+   33    37     1 
+   34    38     1 
+   35    39     1 
+   36    38     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+   48    51     1 
+
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00
+    2     3     4     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    3     4     7     2    109.50      520.00
+    5     4     7     2    109.50      520.00
+    4     5     6     2    109.50      450.00
+    4     7     8     2    109.50      520.00
+    7     8     9     2    120.00      530.00
+    8     9    10     2    109.60      450.00
+    8     9    11     2    109.60      450.00
+    8     9    12     2    103.00      420.00
+   10     9    11     2    120.00      780.00
+   10     9    12     2    109.60      450.00
+   11     9    12     2    109.60      450.00
+    9    12    13     2    120.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    109.50      520.00
+   13    14    33     2    109.50      520.00
+   15    14    33     2    109.50      520.00
+   14    15    16     2    117.00      635.00
+   15    16    17     2    122.00      700.00
+   15    16    18     2    113.00      545.00
+   17    16    18     2    125.00      750.00
+   16    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   30    31    32     2    111.00      530.00
+   14    33    34     2    111.00      530.00
+   33    34    35     2    117.00      635.00
+   34    35    36     2    122.00      700.00
+   34    35    37     2    113.00      545.00
+   36    35    37     2    125.00      750.00
+   35    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+   49    50    51     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4     7     1    0.000       5.92          3
+    3     4     5     6     1    0.000       1.26          3
+    3     4     7     8     1    0.000       5.92          3
+    4     7     8     9     1    0.000       3.77          3
+    7     8     9    12     1    0.000       5.09          2
+    7     8     9    12     1    0.000       3.19          3
+    8     9    12    13     1    0.000       5.09          2
+    8     9    12    13     1    0.000       3.19          3
+    9    12    13    14     1    0.000       3.77          3
+   12    13    14    35     1    0.000       5.92          3
+   13    14    15    16     1    0.000       3.77          3
+   13    14    35    36     1    0.000       5.92          3
+   14    15    16    18     1    180.000       24.0          2
+   15    16    18    19     1    0.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1 	 0.000       5.92          3		  
+   25    26    27    28     1	 0.000       5.92          3
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1	 0.000       5.92          3
+   28    29    30    31     1 	 0.000       5.92          3
+   29    30    31    32     1    0.000       5.92          3
+   14    33    34    35     1    0.000       3.77          3
+   33    34    35    37     1    180.000       24.0          2
+   34    35    37    38     1    0.000        1.0          6
+   35    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+   48    49    50    51     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3     7     5     4     2    35.26439   334.84617	 ; change this improper if want L-DPPG
+   13    33    15    14     2    35.26439   334.84617
+   16    15    18    17     2    0.0   167.42309
+   35    34    37    36     2    0.0   167.42309
+
+
+
+; Original DPPC toplogy from ffG53a6.rtp 
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+
+[ moleculetype ]
+; Name            nrexcl
+DPPC             3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1        CH3      1   DPPC    C1       1        0.4     15.035   ; qtot 0.4
+     2        CH3      1   DPPC    C2       1        0.4     15.035   ; qtot 0.8
+     3        CH3      1   DPPC    C3       1        0.4     15.035   ; qtot 1.2
+     4         NL      1   DPPC    N4       1       -0.5     14.0067  ; qtot 0.7
+     5        CH2      1   DPPC    C5       1        0.3     14.027   ; qtot 1.0
+     6        CH2      1   DPPC    C6       2        0.4     14.027   ; qtot 1.4
+     7         OA      1   DPPC    O7       2       -0.8     15.9994  ; qtot 0.60
+     8          P      1   DPPC    P8       2        1.7     30.9738  ; qtot 2.3
+     9         OM      1   DPPC    O9       2       -0.8     15.9994  ; qtot 1.5
+    10         OM      1   DPPC    O10      2       -0.8     15.9994  ; qtot 0.7
+    11         OA      1   DPPC    O11      2       -0.7     15.9994  ; qtot 0
+    12        CH2      1   DPPC    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   DPPC    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   DPPC    O14      3       -0.7     15.9994  ; qtot 0
+    15        CH0      1   DPPC    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   DPPC    O16      3       -0.7     15.9994  ; qtot 0
+    17        CH2      1   DPPC    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DPPC    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DPPC    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DPPC    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DPPC    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DPPC    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DPPC    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DPPC    C24      7          0     14.027   ; qtot 0
+    25        CH2      1   DPPC    C25      8          0     14.027   ; qtot 0
+    26        CH2      1   DPPC    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DPPC    C27      9          0     14.027   ; qtot 0
+    28        CH2      1   DPPC    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   DPPC    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   DPPC    C30     10          0     14.027   ; qtot 0
+    31        CH3      1   DPPC    C31     11          0     15.035   ; qtot 0
+    32        CH2      1   DPPC    C32     12        0.5     14.027   ; qtot 0.5
+    33         OE      1   DPPC    O33     12       -0.7    15.9994   ; qtot -0.2
+    34        CH0      1   DPPC    C34     12        0.8     12.011   ; qtot 0.6
+    35          O      1   DPPC    O35     12       -0.6    15.9994   ; qtot 0
+    36        CH2      1   DPPC    C36     13          0     14.027   ; qtot 0
+    37        CH2      1   DPPC    C37     13          0     14.027   ; qtot 0
+    38        CH2      1   DPPC    C38     14          0     14.027   ; qtot 0
+    39        CH2      1   DPPC    C39     14          0     14.027   ; qtot 0
+    40        CH2      1   DPPC    C40     15          0     14.027   ; qtot 0
+    41        CH2      1   DPPC    C41     15          0     14.027   ; qtot 0
+    42        CH2      1   DPPC    C42     16          0     14.027   ; qtot 0
+    43        CH2      1   DPPC    C43     16          0     14.027   ; qtot 0
+    44        CH2      1   DPPC    C44     17          0     14.027   ; qtot 0
+    45        CH2      1   DPPC    C45     17          0     14.027   ; qtot 0
+    46        CH2      1   DPPC    C46     18          0     14.027   ; qtot 0
+    47        CH2      1   DPPC    C47     18          0     14.027   ; qtot 0
+    48        CH2      1   DPPC    C48     19          0     14.027   ; qtot 0
+    49        CH2      1   DPPC    C49     19          0     14.027   ; qtot 0
+    50        CH3      1   DPPC    C50     20          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06
+    2     4     2    0.1470  8.7100e+06
+    3     4     2    0.1470  8.7100e+06
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    32     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   32    33     2    0.1430  8.1800e+06
+   33    34     2    0.1330  1.1800e+07
+   34    35     2    0.1230  1.6600e+07
+   34    36     2    0.1480  7.6400e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1 
+    2     6     1 
+    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    32     1 
+   12    15     1 
+   12    33     1 
+   13    16     1 
+   13    17     1 
+   13    34     1 
+   14    18     1 
+   14    33     1 
+   15    19     1 
+   15    32     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   32    35     1 
+   32    36     1 
+   33    37     1 
+   34    38     1 
+   35    37     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00
+    1     4     3     2    109.50      520.00
+    1     4     5     2    109.50      520.00
+    2     4     3     2    109.50      520.00
+    2     4     5     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    32     2    109.50      520.00
+   14    13    32     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   13    32    33     2    111.00      530.00
+   32    33    34     2    117.00      635.00
+   33    34    35     2    122.00      700.00
+   33    34    36     2    113.00      545.00
+   35    34    36     2    125.00      750.00
+   34    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    32     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    32    33     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   25    26    27    28     1    0.000       5.92          3
+   26    27    28    29     1    0.000       5.92          3
+   27    28    29    30     1    0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   13    32    33    34     1    0.000       3.77          3
+   32    33    34    36     1    180.000       24.0          2
+   33    34    36    37     1    0.000        1.0          6
+   34    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   13    32    12    14     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   34    33    36    35     2    0.0   167.42309
+
+
+; Original DPPE toplogy from ffG53a6.rtp 
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+
+[ moleculetype ]
+; Name            nrexcl
+DPPE             3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   DPPE     H1      1        0.4      1.008   ; qtot 0.4
+     2          H      1   DPPE     H2      1        0.4      1.008   ; qtot 0.8
+     3          H      1   DPPE     H3      1        0.4      1.008   ; qtot 1.2
+     4         NL      1   DPPE     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   DPPE     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   DPPE     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   DPPE     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   DPPE     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   DPPE     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   DPPE    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   DPPE    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   DPPE    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   DPPE    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   DPPE    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   DPPE    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   DPPE    O16      3       -0.7     15.9994  ; qtot 0
+    17        CH2      1   DPPE    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DPPE    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DPPE    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DPPE    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DPPE    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DPPE    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DPPE    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DPPE    C24      7          0     14.027   ; qtot 0
+    25        CH2      1   DPPE    C25      8          0     14.027   ; qtot 0
+    26        CH2      1   DPPE    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DPPE    C27      9          0     14.027   ; qtot 0
+    28        CH2      1   DPPE    C28      9          0     14.027   ; qtot 0
+    29        CH2      1   DPPE    C29     10          0     14.027   ; qtot 0
+    30        CH2      1   DPPE    C30     10          0     14.027   ; qtot 0
+    31        CH3      1   DPPE    C31     11          0     15.035   ; qtot 0
+    32        CH2      1   DPPE    C32     12        0.5     14.027   ; qtot 0.5
+    33         OE      1   DPPE    O33     12       -0.7    15.9994   ; qtot -0.2
+    34        CH0      1   DPPE    C34     12        0.8     12.011   ; qtot 0.6
+    35          O      1   DPPE    O35     12       -0.6    15.9994   ; qtot 0
+    36        CH2      1   DPPE    C36     13          0     14.027   ; qtot 0
+    37        CH2      1   DPPE    C37     13          0     14.027   ; qtot 0
+    38        CH2      1   DPPE    C38     14          0     14.027   ; qtot 0
+    39        CH2      1   DPPE    C39     14          0     14.027   ; qtot 0
+    40        CH2      1   DPPE    C40     15          0     14.027   ; qtot 0
+    41        CH2      1   DPPE    C41     15          0     14.027   ; qtot 0
+    42        CH2      1   DPPE    C42     16          0     14.027   ; qtot 0
+    43        CH2      1   DPPE    C43     16          0     14.027   ; qtot 0
+    44        CH2      1   DPPE    C44     17          0     14.027   ; qtot 0
+    45        CH2      1   DPPE    C45     17          0     14.027   ; qtot 0
+    46        CH2      1   DPPE    C46     18          0     14.027   ; qtot 0
+    47        CH2      1   DPPE    C47     18          0     14.027   ; qtot 0
+    48        CH2      1   DPPE    C48     19          0     14.027   ; qtot 0
+    49        CH2      1   DPPE    C49     19          0     14.027   ; qtot 0
+    50        CH3      1   DPPE    C50     20          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07
+    2     4     2    0.1000  1.8700e+07
+    3     4     2    0.1000  1.8700e+07
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    32     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   30    31     2    0.1530  7.1500e+06
+   32    33     2    0.1430  8.1800e+06
+   33    34     2    0.1330  1.1800e+07
+   34    35     2    0.1230  1.6600e+07
+   34    36     2    0.1480  7.6400e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+   47    48     2    0.1530  7.1500e+06
+   48    49     2    0.1530  7.1500e+06
+   49    50     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+;  1     6     1 
+;  2     6     1 
+;  3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    32     1 
+   12    15     1 
+   12    33     1 
+   13    16     1 
+   13    17     1 
+   13    34     1 
+   14    18     1 
+   14    33     1 
+   15    19     1 
+   15    32     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   28    31     1 
+   32    35     1 
+   32    36     1 
+   33    37     1 
+   34    38     1 
+   35    37     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+   45    48     1 
+   46    49     1 
+   47    50     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00
+    1     4     3     2    109.50      380.00
+    1     4     5     2    109.50      425.00
+    2     4     3     2    109.50      380.00
+    2     4     5     2    109.50      425.00
+    3     4     5     2    109.50      425.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    32     2    109.50      520.00
+   14    13    32     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   29    30    31     2    111.00      530.00
+   13    32    33     2    111.00      530.00
+   32    33    34     2    117.00      635.00
+   33    34    35     2    122.00      700.00
+   33    34    36     2    113.00      545.00
+   35    34    36     2    125.00      750.00
+   34    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+   46    47    48     2    111.00      530.00
+   47    48    49     2    111.00      530.00
+   48    49    50     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    32     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    32    33     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   25    26    27    28     1    0.000       5.92          3
+   26    27    28    29     1    0.000       5.92          3
+   27    28    29    30     1    0.000       5.92          3
+   28    29    30    31     1    0.000       5.92          3
+   13    32    33    34     1    0.000       3.77          3
+   32    33    34    36     1    180.000       24.0          2
+   33    34    36    37     1    0.000        1.0          6
+   34    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+   45    46    47    48     1    0.000       5.92          3
+   46    47    48    49     1    0.000       5.92          3
+   47    48    49    50     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   13    32    12    14     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   34    33    36    35     2    0.0   167.42309
+
+;
+; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010.
+;
+; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups.
+;
+; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals).
+;
+; Back to original GROMOS DB parameters 
+;
+[ moleculetype ]
+; Name            nrexcl
+DMPG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 DMPG rtp DMPG q -1.0
+     1          H      1   DMPG     H0      1      0.417      1.008   ; qtot 0.417
+     2         OA      1   DMPG     O1      1     -0.574    15.9994   ; qtot -0.157
+     3        CH2      1   DMPG     C2      1      0.157     14.027   ; qtot 0
+     4        CH1      1   DMPG     C3      2      0.157     13.019   ; qtot 0.157
+     5         OA      1   DMPG     O4      2     -0.574    15.9994   ; qtot -0.417
+     6          H      1   DMPG     H5      2      0.417      1.008   ; qtot 0
+     7        CH2      1   DMPG     C6      3        0.4     14.027   ; qtot 0.4
+     8         OA      1   DMPG     O7      3       -0.8    15.9994   ; qtot -0.4
+     9          P      1   DMPG     P8      3        1.7    30.9738   ; qtot 1.3
+    10         OM      1   DMPG     O9      3       -0.8    15.9994   ; qtot 0.5
+    11         OM      1   DMPG    O10      3       -0.8    15.9994   ; qtot -0.3
+    12         OA      1   DMPG    O11      3       -0.7    15.9994   ; qtot -1
+    13        CH2      1   DMPG    C12      4        0.4     14.027   ; qtot -0.6
+    14        CH1      1   DMPG    C13      4        0.3     13.019   ; qtot -0.3
+    15         OE      1   DMPG    O14      4       -0.7    15.9994   ; qtot -1
+    16        CH0      1   DMPG    C15      4        0.7     12.011   ; qtot -0.3
+    17          O      1   DMPG    O16      4       -0.7    15.9994   ; qtot -1
+    18        CH2      1   DMPG    C17      5          0     14.027   ; qtot -1
+    19        CH2      1   DMPG    C18      5          0     14.027   ; qtot -1
+    20        CH2      1   DMPG    C19      6          0     14.027   ; qtot -1
+    21        CH2      1   DMPG    C20      6          0     14.027   ; qtot -1
+    22        CH2      1   DMPG    C21      7          0     14.027   ; qtot -1
+    23        CH2      1   DMPG    C22      7          0     14.027   ; qtot -1
+    24        CH2      1   DMPG    C23      8          0     14.027   ; qtot -1
+    25        CH2      1   DMPG    C24      8          0     14.027   ; qtot -1
+    26        CH2      1   DMPG    C25      9          0     14.027   ; qtot -1
+    27        CH2      1   DMPG    C26      9          0     14.027   ; qtot -1	
+    28        CH2      1   DMPG    C27     10          0     14.027   ; qtot -1	
+    29        CH2      1   DMPG    C28     10          0     14.027   ; qtot -1
+    30        CH3      1   DMPG    C29     11          0     15.035   ; qtot -1
+    31        CH2      1   DMPG    C30     12        0.5     14.027   ; qtot -0.5
+    32         OE      1   DMPG    O31     12       -0.7    15.9994   ; qtot -1.2
+    33        CH0      1   DMPG    C32     12        0.8     12.011   ; qtot -0.4
+    34          O      1   DMPG    O33     12       -0.6    15.9994   ; qtot -1
+    35        CH2      1   DMPG    C34     13          0     14.027   ; qtot -1
+    36        CH2      1   DMPG    C35     13          0     14.027   ; qtot -1
+    37        CH2      1   DMPG    C36     14          0     14.027   ; qtot -1
+    38        CH2      1   DMPG    C37     14          0     14.027   ; qtot -1
+    39        CH2      1   DMPG    C38     15          0     14.027   ; qtot -1
+    40        CH2      1   DMPG    C39     15          0     14.027   ; qtot -1
+    41        CH2      1   DMPG    C40     16          0     14.027   ; qtot -1
+    42        CH2      1   DMPG    C41     16          0     14.027   ; qtot -1
+    43        CH2      1   DMPG    C42     17          0     14.027   ; qtot -1
+    44        CH2      1   DMPG    C43     17          0     14.027   ; qtot -1
+    45        CH2      1   DMPG    C44     18          0     14.027   ; qtot -1
+    46        CH2      1   DMPG    C45     18          0     14.027   ; qtot -1
+    47        CH3      1   DMPG    C46     19          0     15.035   ; qtot -1
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07
+    2     3     2    0.1430  8.1800e+06
+    3     4     2    0.1530  7.1500e+06
+    4     5     2    0.1430  8.1800e+06
+    4     7     2    0.1530  7.1500e+06
+    5     6     2    0.1000  1.5700e+07
+    7     8     2    0.1430  8.1800e+06
+    8     9     2    0.1610  4.8400e+06
+    9    10     2    0.1480  8.6000e+06
+    9    11     2    0.1480  8.6000e+06
+    9    12     2    0.1610  4.8400e+06
+   12    13     2    0.1430  8.1800e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1430  8.1800e+06
+   14    31     2    0.1530  7.1500e+06
+   15    16     2    0.1330  1.1800e+07
+   16    17     2    0.1230  1.6600e+07
+   16    18     2    0.1480  7.6400e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   29    30     2    0.1530  7.1500e+06
+   31    32     2    0.1430  8.1800e+06
+   32    33     2    0.1330  1.1800e+07
+   33    34     2    0.1230  1.6600e+07
+   33    35     2    0.1480  7.6400e+06
+   35    36     2    0.1530  7.1500e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+   46    47     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1 
+   12    31     1 
+   13    16     1 
+   13    32     1 
+   14    17     1 
+   14    18     1 
+   14    33     1 
+   15    19     1 
+   15    32     1 
+   16    20     1 
+   16    31     1 
+   17    19     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1 
+   31    34     1 
+   31    35     1 
+   32    36     1 
+   33    37     1 
+   34    36     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+   44    47     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00
+    2     3     4     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    3     4     7     2    109.50      520.00
+    5     4     7     2    109.50      520.00
+    4     5     6     2    109.50      450.00
+    4     7     8     2    109.50      520.00
+    7     8     9     2    120.00      530.00
+    8     9    10     2    109.60      450.00
+    8     9    11     2    109.60      450.00
+    8     9    12     2    103.00      420.00
+   10     9    11     2    120.00      780.00
+   10     9    12     2    109.60      450.00
+   11     9    12     2    109.60      450.00
+    9    12    13     2    120.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    109.50      520.00
+   13    14    35     2    109.50      520.00
+   15    14    35     2    109.50      520.00
+   14    15    16     2    117.00      635.00
+   15    16    17     2    122.00      700.00
+   15    16    18     2    113.00      545.00
+   17    16    18     2    125.00      750.00
+   16    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   28    29    30     2    111.00      530.00
+   14    31    32     2    111.00      530.00
+   31    32    33     2    117.00      635.00
+   32    33    34     2    122.00      700.00
+   32    33    35     2    113.00      545.00
+   34    33    35     2    125.00      750.00
+   33    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+   45    46    47     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4     7     1    0.000       5.92          3
+    3     4     5     6     1    0.000       1.26          3
+    3     4     7     8     1    0.000       5.92          3
+    4     7     8     9     1    0.000       3.77          3
+    7     8     9    12     1    0.000       5.09          2
+    7     8     9    12     1    0.000       3.19          3
+    8     9    12    13     1    0.000       5.09          2
+    8     9    12    13     1    0.000       3.19          3
+    9    12    13    14     1    0.000       3.77          3
+   12    13    14    35     1    0.000       5.92          3
+   13    14    15    16     1    0.000       3.77          3
+   13    14    35    36     1    0.000       5.92          3
+   14    15    16    18     1    180.000       24.0          2
+   15    16    18    19     1    0.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1 	 0.000       5.92          3		  
+   25    26    27    28     1	 0.000       5.92          3
+   26    27    28    29     1	 0.000       5.92          3
+   27    28    29    30     1	 0.000       5.92          3
+   14    31    32    33     1    0.000       3.77          3
+   31    32    33    35     1    180.000       24.0          2
+   32    33    35    36     1    0.000        1.0          6
+   33    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+   44    45    46    47     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3     7     5     4     2    35.26439   334.84617	 ; change this improper if want L-DMPG
+   13    35    15    14     2    35.26439   334.84617
+   16    15    18    17     2    0.0   167.42309
+   33    32    35    34     2    0.0   167.42309
+
+
+
+; DMPC
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+; changed pairs 11 32 to 11 30 (7/04/08)
+; changed atom types 15 and 32 to CH0 (6/6/08)
+
+[ moleculetype ]
+; Name            nrexcl
+DMPC             3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1        CH3      1   DMPC     C1      1       0.4      15.035   ; qtot 0.4
+     2        CH3      1   DMPC     C2      1       0.4      15.035   ; qtot 0.8
+     3        CH3      1   DMPC     C3      1       0.4      15.035   ; qtot 1.2
+     4         NL      1   DMPC     N4      1      -0.5     14.0067   ; qtot 0.7
+     5        CH2      1   DMPC     C5      1       0.3      14.027   ; qtot 1.0
+     6        CH2      1   DMPC     C6      2       0.4      14.027   ; qtot 1.4
+     7         OA      1   DMPC     O7      2      -0.8     15.9994   ; qtot 0.60
+     8          P      1   DMPC     P8      2       1.7     30.9738   ; qtot 2.3
+     9         OM      1   DMPC     O9      2      -0.8     15.9994   ; qtot 1.5
+    10         OM      1   DMPC    O10      2      -0.8     15.9994   ; qtot 0.7
+    11         OA      1   DMPC    O11      2      -0.7     15.9994   ; qtot 0
+    12        CH2      1   DMPC    C12      3       0.4      14.027   ; qtot 0.4
+    13        CH1      1   DMPC    C13      3       0.3      13.019   ; qtot 0.7
+    14         OE      1   DMPC    O14      3      -0.7     15.9994   ; qtot 0
+    15        CH0      1   DMPC    C15      3       0.7      12.011   ; qtot 0.7
+    16          O      1   DMPC    O16      3      -0.7     15.9994   ; qtot 0
+    17        CH2      1   DMPC    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DMPC    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DMPC    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DMPC    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DMPC    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DMPC    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DMPC    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DMPC    C24      7          0     14.027   ; qtot 0
+    25        CH2      1   DMPC    C25      8          0     14.027   ; qtot 0
+    26        CH2      1   DMPC    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DMPC    C27      9          0     14.027   ; qtot 0
+    28        CH2      1   DMPC    C28      9          0     14.027   ; qtot 0
+    29        CH3      1   DMPC    C29     12          0     15.035   ; qtot 0
+    30        CH2      1   DMPC    C30     13        0.5     14.027   ; qtot 0.5
+    31         OE      1   DMPC    O31     13       -0.7    15.9994   ; qtot -0.2
+    32        CH0      1   DMPC    C32     13        0.8     12.011   ; qtot 0.6
+    33          O      1   DMPC    O33     13       -0.6    15.9994   ; qtot 0
+    34        CH2      1   DMPC    C34     14          0     14.027   ; qtot 0
+    35        CH2      1   DMPC    C35     14          0     14.027   ; qtot 0
+    36        CH2      1   DMPC    C36     15          0     14.027   ; qtot 0
+    37        CH2      1   DMPC    C37     15          0     14.027   ; qtot 0
+    38        CH2      1   DMPC    C38     16          0     14.027   ; qtot 0
+    39        CH2      1   DMPC    C39     16          0     14.027   ; qtot 0
+    40        CH2      1   DMPC    C40     17          0     14.027   ; qtot 0
+    41        CH2      1   DMPC    C41     17          0     14.027   ; qtot 0
+    42        CH2      1   DMPC    C42     18          0     14.027   ; qtot 0
+    43        CH2      1   DMPC    C43     18          0     14.027   ; qtot 0
+    44        CH2      1   DMPC    C44     19          0     14.027   ; qtot 0
+    45        CH2      1   DMPC    C45     19          0     14.027   ; qtot 0
+    46        CH3      1   DMPC    C46     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1470  8.7100e+06
+    2     4     2    0.1470  8.7100e+06
+    3     4     2    0.1470  8.7100e+06
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    30     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   30    31     2    0.1430  8.1800e+06
+   31    32     2    0.1330  1.1800e+07
+   32    33     2    0.1230  1.6600e+07
+   32    34     2    0.1480  7.6400e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     6     1 
+    2     6     1 
+    3     6     1 
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    30     1 
+   12    15     1 
+   12    31     1 
+   13    16     1 
+   13    17     1 
+   13    32     1 
+   14    18     1 
+   14    31     1 
+   15    19     1 
+   15    30     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   30    33     1 
+   30    34     1 
+   31    35     1 
+   32    36     1 
+   33    35     1 
+   34    37     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      520.00
+    1     4     3     2    109.50      520.00
+    1     4     5     2    109.50      520.00
+    2     4     3     2    109.50      520.00
+    2     4     5     2    109.50      520.00
+    3     4     5     2    109.50      520.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    30     2    109.50      520.00
+   14    13    30     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   13    30    31     2    111.00      530.00
+   30    31    32     2    117.00      635.00
+   31    32    33     2    122.00      700.00
+   31    32    34     2    113.00      545.00
+   33    32    34     2    125.00      750.00
+   32    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    30     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    30    31     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   25    26    27    28     1    0.000       5.92          3
+   26    27    28    29     1    0.000       5.92          3
+   13    30    31    32     1    0.000       3.77          3
+   30    31    32    34     1    180.000       24.0          2
+   31    32    34    35     1    0.000        1.0          6
+   32    34    35    36     1    0.000       5.92          3
+   34    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   13    14    30    12     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   32    31    34    33     2    0.0   167.42309
+
+; DMPE
+; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003)
+; changed pairs 11 32 to 11 30 (7/04/08)
+; changed atom types 15 and 32 to CH0 (6/6/08)
+
+[ moleculetype ]
+; Name            nrexcl
+DMPE             3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   DMPE     H1      1        0.4      1.008   ; qtot 0.4
+     2          H      1   DMPE     H2      1        0.4      1.008   ; qtot 0.8
+     3          H      1   DMPE     H3      1        0.4      1.008   ; qtot 1.2
+     4         NL      1   DMPE     N4      1       -0.5    14.0067   ; qtot 0.7
+     5        CH2      1   DMPE     C5      1        0.3     14.027   ; qtot 1
+     6        CH2      1   DMPE     C6      2        0.4     14.027   ; qtot 1.4
+     7         OA      1   DMPE     O7      2       -0.8    15.9994   ; qtot 0.6
+     8          P      1   DMPE     P8      2        1.7    30.9738   ; qtot 2.3
+     9         OM      1   DMPE     O9      2       -0.8    15.9994   ; qtot 1.5
+    10         OM      1   DMPE    O10      2       -0.8    15.9994   ; qtot 0.7
+    11         OA      1   DMPE    O11      2       -0.7    15.9994   ; qtot 0
+    12        CH2      1   DMPE    C12      3        0.4     14.027   ; qtot 0.4
+    13        CH1      1   DMPE    C13      3        0.3     13.019   ; qtot 0.7
+    14         OE      1   DMPE    O14      3       -0.7    15.9994   ; qtot 0
+    15        CH0      1   DMPE    C15      3        0.7     12.011   ; qtot 0.7
+    16          O      1   DMPE    O16      3      -0.7     15.9994   ; qtot 0
+    17        CH2      1   DMPE    C17      4          0     14.027   ; qtot 0
+    18        CH2      1   DMPE    C18      4          0     14.027   ; qtot 0
+    19        CH2      1   DMPE    C19      5          0     14.027   ; qtot 0
+    20        CH2      1   DMPE    C20      5          0     14.027   ; qtot 0
+    21        CH2      1   DMPE    C21      6          0     14.027   ; qtot 0
+    22        CH2      1   DMPE    C22      6          0     14.027   ; qtot 0
+    23        CH2      1   DMPE    C23      7          0     14.027   ; qtot 0
+    24        CH2      1   DMPE    C24      7          0     14.027   ; qtot 0
+    25        CH2      1   DMPE    C25      8          0     14.027   ; qtot 0
+    26        CH2      1   DMPE    C26      8          0     14.027   ; qtot 0
+    27        CH2      1   DMPE    C27      9          0     14.027   ; qtot 0
+    28        CH2      1   DMPE    C28      9          0     14.027   ; qtot 0
+    29        CH3      1   DMPE    C29     12          0     15.035   ; qtot 0
+    30        CH2      1   DMPE    C30     13        0.5     14.027   ; qtot 0.5
+    31         OE      1   DMPE    O31     13       -0.7    15.9994   ; qtot -0.2
+    32        CH0      1   DMPE    C32     13        0.8     12.011   ; qtot 0.6
+    33          O      1   DMPE    O33     13       -0.6    15.9994   ; qtot 0
+    34        CH2      1   DMPE    C34     14          0     14.027   ; qtot 0
+    35        CH2      1   DMPE    C35     14          0     14.027   ; qtot 0
+    36        CH2      1   DMPE    C36     15          0     14.027   ; qtot 0
+    37        CH2      1   DMPE    C37     15          0     14.027   ; qtot 0
+    38        CH2      1   DMPE    C38     16          0     14.027   ; qtot 0
+    39        CH2      1   DMPE    C39     16          0     14.027   ; qtot 0
+    40        CH2      1   DMPE    C40     17          0     14.027   ; qtot 0
+    41        CH2      1   DMPE    C41     17          0     14.027   ; qtot 0
+    42        CH2      1   DMPE    C42     18          0     14.027   ; qtot 0
+    43        CH2      1   DMPE    C43     18          0     14.027   ; qtot 0
+    44        CH2      1   DMPE    C44     19          0     14.027   ; qtot 0
+    45        CH2      1   DMPE    C45     19          0     14.027   ; qtot 0
+    46        CH3      1   DMPE    C46     21          0     15.035   ; qtot 0
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     2    0.1000  1.8700e+07
+    2     4     2    0.1000  1.8700e+07
+    3     4     2    0.1000  1.8700e+07
+    4     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    6     7     2    0.1430  8.1800e+06
+    7     8     2    0.1610  4.8400e+06
+    8     9     2    0.1480  8.6000e+06
+    8    10     2    0.1480  8.6000e+06
+    8    11     2    0.1610  4.8400e+06
+   11    12     2    0.1430  8.1800e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1430  8.1800e+06
+   13    30     2    0.1530  7.1500e+06
+   14    15     2    0.1330  1.1800e+07
+   15    16     2    0.1230  1.6600e+07
+   15    17     2    0.1480  7.6400e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   30    31     2    0.1430  8.1800e+06
+   31    32     2    0.1330  1.1800e+07
+   32    33     2    0.1230  1.6600e+07
+   32    34     2    0.1480  7.6400e+06
+   34    35     2    0.1530  7.1500e+06
+   35    36     2    0.1530  7.1500e+06
+   36    37     2    0.1530  7.1500e+06
+   37    38     2    0.1530  7.1500e+06
+   38    39     2    0.1530  7.1500e+06
+   39    40     2    0.1530  7.1500e+06
+   40    41     2    0.1530  7.1500e+06
+   41    42     2    0.1530  7.1500e+06
+   42    43     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   44    45     2    0.1530  7.1500e+06
+   45    46     2    0.1530  7.1500e+06
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    4     7     1 
+    5     8     1 
+    6     9     1 
+    6    10     1 
+    6    11     1 
+    7    12     1 
+    8    13     1 
+    9    12     1 
+   10    12     1 
+   11    14     1 
+   11    30     1 
+   12    15     1 
+   12    31     1 
+   13    16     1 
+   13    17     1 
+   13    32     1 
+   14    18     1 
+   14    31     1 
+   15    19     1 
+   15    30     1 
+   16    18     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   30    33     1 
+   30    34     1 
+   31    35     1 
+   32    36     1 
+   33    35     1 
+   34    37     1 
+   35    38     1 
+   36    39     1 
+   37    40     1 
+   38    41     1 
+   39    42     1 
+   40    43     1 
+   41    44     1 
+   42    45     1 
+   43    46     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     4     2     2    109.50      380.00
+    1     4     3     2    109.50      380.00
+    1     4     5     2    109.50      425.00
+    2     4     3     2    109.50      380.00
+    2     4     5     2    109.50      425.00
+    3     4     5     2    109.50      425.00
+    4     5     6     2    111.00      530.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    120.00      530.00
+    7     8     9     2    109.60      450.00
+    7     8    10     2    109.60      450.00
+    7     8    11     2    103.00      420.00
+    9     8    10     2    120.00      780.00
+    9     8    11     2    109.60      450.00
+   10     8    11     2    109.60      450.00
+    8    11    12     2    120.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    109.50      520.00
+   12    13    30     2    109.50      520.00
+   14    13    30     2    109.50      520.00
+   13    14    15     2    117.00      635.00
+   14    15    16     2    122.00      700.00
+   14    15    17     2    113.00      545.00
+   16    15    17     2    125.00      750.00
+   15    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   26    27    28     2    111.00      530.00
+   27    28    29     2    111.00      530.00
+   13    30    31     2    111.00      530.00
+   30    31    32     2    117.00      635.00
+   31    32    33     2    122.00      700.00
+   31    32    34     2    113.00      545.00
+   33    32    34     2    125.00      750.00
+   32    34    35     2    111.00      530.00
+   34    35    36     2    111.00      530.00
+   35    36    37     2    111.00      530.00
+   36    37    38     2    111.00      530.00
+   37    38    39     2    111.00      530.00
+   38    39    40     2    111.00      530.00
+   39    40    41     2    111.00      530.00
+   40    41    42     2    111.00      530.00
+   41    42    43     2    111.00      530.00
+   42    43    44     2    111.00      530.00
+   43    44    45     2    111.00      530.00
+   44    45    46     2    111.00      530.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     4     5     6     1    0.000       3.77          3
+    4     5     6     7     1    180.000       5.86          1
+    4     5     6     7     1    0.000       8.62          3
+    5     6     7     8     1    0.000       3.77          3
+    6     7     8    11     1    0.000       5.09          2
+    6     7     8    11     1    0.000       3.19          3
+    7     8    11    12     1    0.000       5.09          2
+    7     8    11    12     1    0.000       3.19          3
+    8    11    12    13     1    0.000       3.77          3
+   11    12    13    30     1    0.000       5.92          3
+   12    13    14    15     1    0.000       3.77          3
+   12    13    30    31     1    0.000       5.92          3
+   13    14    15    17     1    180.000       24.0          2
+   14    15    17    18     1    0.000        1.0          6
+   15    17    18    19     1    0.000       5.92          3
+   17    18    19    20     1    0.000       5.92          3
+   18    19    20    21     1    0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   25    26    27    28     1    0.000       5.92          3
+   26    27    28    29     1    0.000       5.92          3
+   13    30    31    32     1    0.000       3.77          3
+   30    31    32    34     1    180.000       24.0          2
+   31    32    34    35     1    0.000        1.0          6
+   32    34    35    36     1    0.000       5.92          3
+   34    35    36    37     1    0.000       5.92          3
+   35    36    37    38     1    0.000       5.92          3
+   36    37    38    39     1    0.000       5.92          3
+   37    38    39    40     1    0.000       5.92          3
+   38    39    40    41     1    0.000       5.92          3
+   39    40    41    42     1    0.000       5.92          3
+   40    41    42    43     1    0.000       5.92          3
+   41    42    43    44     1    0.000       5.92          3
+   42    43    44    45     1    0.000       5.92          3
+   43    44    45    46     1    0.000       5.92          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   13    14    30    12     2    35.26439   334.84617
+   15    14    17    16     2    0.0   167.42309
+   32    31    34    33     2    0.0   167.42309
+
+[ moleculetype ]
+; Name            nrexcl
+MAG                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 MAG rtp MAG q  0.0
+    1           H      1   MAG    H1A      1        0.4     1.000    ; qtot 0.4
+    2          OA      1   MAG    O11      1       -0.7   15.9994   ; qtot -0.3
+    3         CH2      1   MAG    C12      1        0.4     14.027   ; qtot 0.1
+    4         CH1      1   MAG    C13      2        0.3     13.019   ; qtot 0.4
+    5          OE      1   MAG    O14      2       -0.6    15.9994   ; qtot -0.2
+    6         CH0      1   MAG    C15      2        0.7     12.011   ; qtot 0.5
+    7           O      1   MAG    O16      2       -0.6    15.9994   ; qtot -0.1
+    8         CH2      1   MAG    C17      4          0     14.027   ; qtot 0
+    9         CH2      1   MAG    C18      4          0     14.027   ; qtot 0
+    10        CH2      1   MAG    C19      5          0     14.027   ; qtot 0
+    11        CH2      1   MAG    C20      5          0     14.027   ; qtot 0
+    12        CH2      1   MAG    C21      6          0     14.027   ; qtot 0
+    13        CH2      1   MAG    C22      6          0     14.027   ; qtot 0
+    14        CH2      1   MAG    C23      7          0     14.027   ; qtot 0
+    15        CR1      1   MAG    C24      7          0     13.019   ; qtot 0		; double bond
+    16        CR1      1   MAG    C25      8          0     13.019   ; qtot 0		; double bond
+    17        CH2      1   MAG    C26      8          0     14.027   ; qtot 0
+    18        CH2      1   MAG    C27      9          0     14.027   ; qtot 0		
+    19        CH2      1   MAG    C28      9          0     14.027   ; qtot 0
+    20        CH2      1   MAG    C29     10          0     14.027   ; qtot 0
+    21        CH2      1   MAG    C30     10          0     14.027   ; qtot 0
+    22        CH2      1   MAG    C31     11          0     14.027   ; qtot 0
+    23        CH2      1   MAG    CA1     11          0     14.027   ; qtot 0
+    24        CH3      1   MAG    CA2     12          0     15.035   ; qtot 0
+    25        CH2      1   MAG    C32     13        0.4     14.027   ; qtot 0.3
+    26         OA      1   MAG    O33     13       -0.7    15.9994   ; qtot -0.4
+    27          H      1   MAG    H1B     13        0.4      1.000   ; qtot 0.0
+
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     2     2    0.1000  1.5700e+07
+   2     3     2    0.1430  8.1800e+06
+   3     4     2    0.1530  7.1500e+06
+   4    26     2    0.1430  8.1800e+06
+   4    25     2    0.1530  7.1500e+06
+   5     6     2    0.1330  1.1800e+07
+   6     7     2    0.1230  1.6600e+07
+   6     8     2    0.1480  7.6400e+06
+   8     9     2    0.1530  7.1500e+06
+   9    10     2    0.1530  7.1500e+06
+   10   11     2    0.1530  7.1500e+06
+   11   12     2    0.1530  7.1500e+06
+   12   13     2    0.1530  7.1500e+06
+   13   14     2    0.1530  7.1500e+06
+   14   15     2    0.1530  7.1500e+06
+   15   16     2    0.1330  1.1800e+07	; double bond
+   16   17     2    0.1530  7.1500e+06
+   17   18     2    0.1530  7.1500e+06
+   18   19     2    0.1530  7.1500e+06
+   19   20     2    0.1530  7.1500e+06
+   20   21     2    0.1530  7.1500e+06
+   21   22     2    0.1530  7.1500e+06
+   22   23     2    0.1530  7.1500e+06
+   23   24     2    0.1530  7.1500e+06
+   25    5     2    0.1430  8.1800e+06
+   26   27     2    0.1000  1.5700e+07
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+
+   1     3     1 
+   2     5     1 
+   2    25     1 
+   3     6     1 
+   3    26     1 
+   4     7     1 
+   4     8     1 
+   4    27     1 
+   5     9     1 
+   5    26     1 
+   6    10     1 
+   6    25     1 
+   7     9     1 
+   8    11     1 
+   9    12     1 
+   10   13     1 
+   11   14     1 
+   12   15     1 
+   13   16     1 
+;
+; No pair around double bond
+;
+;   14    17     1 
+   15    18     1 
+   16    19     1 
+   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+
+    1     2     3     2    109.50      450.00
+    2     3     4     2    111.00      530.00
+    3     4     5     2    109.50      520.00
+    3     4    25     2    109.50      520.00
+   26     4    25     2    109.50      520.00
+   25     5     6     2    117.00      635.00
+    5     6     7     2    122.00      700.00
+    5     6     8     2    113.00      545.00
+    7     6     8     2    125.00      750.00
+    6     8     9     2    111.00      530.00
+    8     9    10     2    111.00      530.00
+    9    10    11     2    111.00      530.00
+   10    11    12     2    111.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    16     2    120.00      560.00	; double bond
+   15    16    17     2    120.00      560.00	; double bond
+   16    17    18     2    111.00      530.00
+   17    18    19     2    111.00      530.00
+   18    19    20     2    111.00      530.00
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+    4    25     5     2    111.00      530.00
+    4    26    27     2    109.50      450.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+
+    1     2     3     4     1    0.000       1.26          3
+    2     3     4    25     1    0.000       5.92          3
+    3     4    26    27     1    0.000       1.26          3
+    3     4    25     5     1    0.000       5.92          3
+   25     5     6     8     1    180.000       24.0          2
+    5     6     8     9     1    0.000        1.0          6
+    6     8     9    10     1    0.000       5.92          3
+    8     9    10    11     1    0.000       5.92          3
+    9    10    11    12     1    0.000       5.92          3
+   10    11    12    13     1    0.000       5.92          3
+   11    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    16     1    0.000        1.0          6
+   15    16    17    18     1 	 0.000        1.0          6
+   16    17    18    19     1	 0.000       5.92          3
+   17    18    19    20     1	 0.000       5.92          3
+   18    19    20    21     1 	 0.000       5.92          3
+   19    20    21    22     1    0.000       5.92          3
+   20    21    22    23     1    0.000       5.92          3
+   21    22    23    24     1    0.000       5.92          3
+    4    25     5     6     1    0.000       3.77          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    3    26    25     4     2    35.26439   334.84617
+    6     5     8     7     2    0.0   167.42309
+   14    15    16    17     2    0.0   167.42309 ; double bond
+
+[ moleculetype ]
+; Name            nrexcl
+LOPA                3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 LOPA rtp LOPA q  0.0
+     1         OM      1   LOPA     O7      2       -1.001  15.9994   ; 
+     2          P      1   LOPA     P8      2        1.596  30.9738   ; 
+     3         OM      1   LOPA     O9      2       -1.001  15.9994   ; 
+     4         OM      1   LOPA    O10      2       -1.001  15.9994   ; 
+     5         OA      1   LOPA    O11      2       -0.823  15.9994   ; 
+     6        CH2      1   LOPA    C12      3        0.53     14.027   ; 
+     7        CH1      1   LOPA    C13      3        0.3     13.019   ; 
+     8         OE      1   LOPA    O14      3       -0.7    15.9994   ; 
+     9        CH0      1   LOPA    C15      3        0.7     12.011   ; 
+    10          O      1   LOPA    O16      3       -0.7    15.9994   ; 
+    11        CH2      1   LOPA    C17      4          0     14.027   ; 
+    12        CH2      1   LOPA    C18      4          0     14.027   ; 
+    13        CH2      1   LOPA    C19      5          0     14.027   ; 
+    14        CH2      1   LOPA    C20      5          0     14.027   ; 
+    15        CH2      1   LOPA    C21      6          0     14.027   ; 
+    16        CH2      1   LOPA    C22      6          0     14.027   ; 
+    17        CH2      1   LOPA    C23      7          0     14.027   ; 
+    18        CR1      1   LOPA    C24      7          0     13.019   ; 		; double bond
+    19        CR1      1   LOPA    C25      8          0     13.019   ; 		; double bond
+    20        CH2      1   LOPA    C26      8          0     14.027   ; 
+    21        CH2      1   LOPA    C27      9          0     14.027   ; 		
+    22        CH2      1   LOPA    C28      9          0     14.027   ; 
+    23        CH2      1   LOPA    C29     10          0     14.027   ; 
+    24        CH2      1   LOPA    C30     10          0     14.027   ; 
+    25        CH2      1   LOPA    C31     11          0     14.027   ; 
+    26        CH2      1   LOPA    CA1     11          0     14.027   ; 
+    27        CH3      1   LOPA    CA2     12          0     15.035   ; 
+    28        CH2      1   LOPA    C32     13        0.4     14.027   ; 
+    29         OA      1   LOPA    O33     13       -0.7    15.9994   ; 
+    30          H      1   LOPA    H2B     13        0.4      1.000   ; qtot -2
+
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1480  8.6000e+06
+    2     3     2    0.1480  8.6000e+06
+    2    4     2    0.1480  8.6000e+06
+    2    5     2    0.1610  4.8400e+06
+   5    6     2    0.1430  8.1800e+06
+   6    7     2    0.1530  7.1500e+06
+   7    8     2    0.1430  8.1800e+06
+   7    28     2    0.1530  7.1500e+06
+   8    9     2    0.1330  1.1800e+07
+   9    10     2    0.1230  1.6600e+07
+   9    11     2    0.1480  7.6400e+06
+   11    12     2    0.1530  7.1500e+06
+   12    13     2    0.1530  7.1500e+06
+   13    14     2    0.1530  7.1500e+06
+   14    15     2    0.1530  7.1500e+06
+   15    16     2    0.1530  7.1500e+06
+   16    17     2    0.1530  7.1500e+06
+   17    18     2    0.1530  7.1500e+06
+   18    19     2    0.1330  1.1800e+07	; double bond
+   19    20     2    0.1530  7.1500e+06
+   20    21     2    0.1530  7.1500e+06
+   21    22     2    0.1530  7.1500e+06
+   22    23     2    0.1530  7.1500e+06
+   23    24     2    0.1530  7.1500e+06
+   24    25     2    0.1530  7.1500e+06
+   25    26     2    0.1530  7.1500e+06
+   26    27     2    0.1530  7.1500e+06
+   28    29     2    0.1430  8.1800e+06
+   29    30     2    0.1000  1.5700e+07
+
+
+[ pairs ]
+;  ai    aj funct            c0            c1            c2            c3
+    1    6     1 
+    2    7     1 
+    3    6     1 
+   4    6     1 
+   5    8     1 
+   5    28     1 
+   6    9     1 
+   6    29     1 
+   7    10     1 
+   7    11     1 
+   7    30     1 
+   8    12     1 
+   8    29     1 
+   9    13     1 
+   9    28     1 
+   10    12     1 
+   11    14     1 
+   12    15     1 
+   13    16     1 
+   14    17     1 
+   15    18     1 
+   16    19     1 
+;
+; No pair around double bond
+;
+;   17    20     1 
+   18    21     1 
+   19    22     1 
+   20    23     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    120.00      1338.88
+    1     2    4     2    120.00      1338.88
+    1     2    5     2    109.60      932.53 
+    3     2    4     2    120.00      1338.88
+    3     2    5     2    109.60      932.53 
+   4     2    5     2    109.60      932.53 
+    2    5    6     2    120.00      530.00
+   5    6    7     2    111.00      530.00
+   6    7    8     2    109.50      520.00
+   6    7    28     2    109.50      520.00
+   8    7    28     2    109.50      520.00
+   7    8    9     2    117.00      635.00
+   8    9    10     2    122.00      700.00
+   8    9    11     2    113.00      545.00
+   10    9    11     2    125.00      750.00
+   9    11    12     2    111.00      530.00
+   11    12    13     2    111.00      530.00
+   12    13    14     2    111.00      530.00
+   13    14    15     2    111.00      530.00
+   14    15    16     2    111.00      530.00
+   15    16    17     2    111.00      530.00
+   16    17    18     2    111.00      530.00
+   17    18    19     2    120.00      560.00	; double bond
+   18    19    20     2    120.00      560.00	; double bond
+   19    20    21     2    111.00      530.00
+   20    21    22     2    111.00      530.00
+   21    22    23     2    111.00      530.00
+   22    23    24     2    111.00      530.00
+   23    24    25     2    111.00      530.00
+   24    25    26     2    111.00      530.00
+   25    26    27     2    111.00      530.00
+   7    28    29     2    111.00      530.00
+   28    29    30     2    109.50      450.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2    5    6     1    0.000       1.05          3
+    2    5    6    7     1    0.000       3.77          3
+   5    6    7    28     1    0.000       5.92          3
+   6    7    8    9     1    0.000       3.77          3
+   6    7    28    29     1    0.000       5.92          3
+   7    8    9    11     1    180.000       24.0          2
+   8    9    11    12     1    0.000        1.0          6
+   9    11    12    13     1    0.000       5.92          3
+   11    12    13    14     1    0.000       5.92          3
+   12    13    14    15     1    0.000       5.92          3
+   13    14    15    16     1    0.000       5.92          3
+   14    15    16    17     1    0.000       5.92          3
+   15    16    17    18     1    0.000       5.92          3
+   16    17    18    19     1    0.000        1.0          6
+   18    19    20    21     1 	 0.000        1.0          6
+   19    20    21    22     1	 0.000       5.92          3
+   20    21    22    23     1	 0.000       5.92          3
+   21    22    23    24     1 	 0.000       5.92          3
+   22    23    24    25     1    0.000       5.92          3
+   23    24    25    26     1    0.000       5.92          3
+   24    25    26    27     1    0.000       5.92          3
+   7    28    29    30     1    0.000       1.26          3
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+   6    28    8    7     2    35.26439   334.84617
+   9    8    11    10     2    0.0   167.42309
+   17    18    19    20     2    0.0   167.42309 ; double bond
+
+;taken from gromos53a6.ff
+
+[ moleculetype ]
+; Name            nrexcl
+LMPG                3 ;standard
+
+[ atoms ]                                ;what is this?
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1          H      1   LMPG     H1      1      0.417      1.008   ; 
+     2         OA      1   LMPG     O2      1     -0.574    15.9994   ; 
+     3        CH2      1   LMPG     C3      1      0.157     14.027   ; 
+     4        CH1      1   LMPG     C4      2      0.157     13.019   ; 
+     5         OA      1   LMPG     O5      2     -0.574    15.9994   ; 
+     6          H      1   LMPG     H6      2      0.417      1.008   ; 
+     7        CH2      1   LMPG     C7      3        0.4     14.027   ; 
+     8         OA      1   LMPG     O8      3       -0.8    15.9994   ; 
+     9          P      1   LMPG     P9      3        1.7    30.9738   ; 
+    10         OM      1   LMPG    O10      3       -0.8    15.9994   ; 
+    11         OM      1   LMPG    O11      3       -0.8    15.9994   ; 
+    12         OA      1   LMPG    O12      3       -0.7    15.9994   ; 
+    13        CH2      1   LMPG    C13      4          0     14.027   ; 
+    14        CH1      1   LMPG    C14      5       0.15     13.019   ; 
+    15         OA      1   LMPG    O15      5     -0.548    15.9994   ; 
+    16          H      1   LMPG    H16      5      0.398      1.008   ;  
+    17        CH2      1   LMPG    C17      6        0.5    12.0107   ; 
+    18         OA      1   LMPG    O18      6       -0.5    15.9994   ; 
+    19          C      1   LMPG    C19      7        0.6     14.027   ; 
+    20          O      1   LMPG    O20      7       -0.6    15.9994   ;
+    21        CH2      1   LMPG    C21      8          0     14.027   ; 
+    22        CH2      1   LMPG    C22      8          0     14.027   ; 
+    23        CH2      1   LMPG    C23      9          0     14.027   ; 
+    24        CH2      1   LMPG    C24      9          0     14.027   ; 
+    25        CH2      1   LMPG    C25     10          0     14.027   ; 
+    26        CH2      1   LMPG    C26     10          0     14.027   ; 
+    27        CH2      1   LMPG    C27     11          0     14.027   ; 
+    28        CH2      1   LMPG    C28     11          0     14.027   ; 
+    29        CH2      1   LMPG    C29     12          0     14.027   ; 
+    30        CH2      1   LMPG    C30     12          0     14.027   ; 
+    31        CH2      1   LMPG    C31     13          0     14.027   ; 
+    32        CH2      1   LMPG    C32     13          0     14.027   ; 
+    33        CH3      1   LMPG    C33     14          0     15.035   ; 
+
+[ bonds ]           
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.5700e+07  ;  
+    2     3     2    0.1430  8.1800e+06 ;
+    3     4     2    0.1530  7.1500e+06 ;
+    4     5     2    0.1430  8.1800e+06 ;
+    4     7     2    0.1530  7.1500e+06 ;
+    5     6     2    0.1000  1.5700e+07  ;
+    7     8     2    0.1430  8.1800e+06 ;
+    8     9     2    0.1610  4.8400e+06 ;
+    9    10     2    0.1480  8.6000e+06 ;
+    9    11     2    0.1480  8.6000e+06 ;
+    9    12     2    0.1610  4.8400e+06 ;
+   12    13     2    0.1430  8.1800e+06 ;
+   13    14     2    0.1530  7.1500e+06 ;
+   14    15     2    0.1430  8.1800e+06 ;
+   14    17     2    0.1530  7.1500e+06 ;
+   15    16     2    0.1000  1.5700e+07  ;
+   17    18     2    0.1430  8.1800e+06 ;
+   18    19     2    0.1360  1.0200e+07 ; 
+   19    20     2    0.1230  1.6600e+07  ;  
+   19    21     2    0.1390  1.0800e+07 ;  
+   21    22     2    0.1530  7.1500e+06 ;
+   22    23     2    0.1530  7.1500e+06 ;
+   23    24     2    0.1530  7.1500e+06 ;
+   24    25     2    0.1530  7.1500e+06 ;
+   25    26     2    0.1530  7.1500e+06 ;
+   26    27     2    0.1530  7.1500e+06 ;
+   27    28     2    0.1530  7.1500e+06 ;
+   28    29     2    0.1530  7.1500e+06 ;
+   29    30     2    0.1530  7.1500e+06 ;
+   30    31     2    0.1530  7.1500e+06 ;
+   31    32     2    0.1530  7.1500e+06 ;
+   32    33     2    0.1530  7.1500e+06 ;
+
+[ pairs ] ;check what this is actually is...
+;  ai    aj funct            c0            c1            c2            c3
+    1     4     1 
+    2     5     1 
+    2     7     1 
+    3     6     1 
+    3     8     1 
+    4     9     1 
+    5     8     1 
+    6     7     1 
+    7    10     1 
+    7    11     1 
+    7    12     1 
+    8    13     1 
+    9    14     1 
+   10    13     1 
+   11    13     1 
+   12    15     1
+   12    17     1 
+   13    16     1 
+   13    17     1 ;changed this 
+   14    19     1 
+   15    18     1
+   16    17     1 ;changed this
+   17    20     1
+   18    21     1 ;added this
+   19    22     1 
+   20    23     1
+   20    21     1 
+   21    24     1 
+   22    25     1 
+   23    26     1 
+   24    27     1 
+   25    28     1 
+   26    29     1 
+   27    30     1
+   28    31     1
+   29    32     1
+   30    33     1 
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    109.50      450.00 ;
+    2     3     4     2    109.50      520.00 ;
+    3     4     5     2    109.50      520.00 ;
+    3     4     7     2    109.50      520.00 ;
+    5     4     7     2    109.50      520.00 ;
+    4     5     6     2    109.50      450.00 ;
+    4     7     8     2    109.50      520.00 ; 
+    7     8     9     2    120.00      530.00 ;
+    8     9    10     2    109.60      450.00 ; 
+    8     9    11     2    109.60      450.00 ; 
+    8     9    12     2    103.00      420.00  ; 
+   10     9    11     2    120.00      780.00 ; 
+   10     9    12     2    109.60      450.00 ; 
+   11     9    12     2    109.60      450.00 ; 
+    9    12    13     2    120.00      530.00 ;
+   12    13    14     2    111.00      530.00 ;
+   13    14    15     2    109.50      520.00 ;
+   14    15    16     2    109.50      450.00 ;  
+   14    17    18     2    111.00      530.00 ;
+   17    18    19     2    109.50      450.00 ; 
+   18    19    20     2    124.00      730.00 ; 
+   18    19    21     2    115.00      610.00 ; added this
+   20    19    21     2    121.00      685.00 ; 
+   19    21    22     2    109.50      520.00 ;
+   21    22    23     2    111.00      530.00 ;
+   22    23    24     2    111.00      530.00 ;
+   23    24    25     2    111.00      530.00 ;
+   24    25    26     2    111.00      530.00 ;
+   25    26    27     2    111.00      530.00 ;
+   26    27    28     2    111.00      530.00 ;
+   27    28    29     2    111.00      530.00 ;
+   28    29    30     2    111.00      530.00 ;
+   30    31    32     2    111.00      530.00 ;
+   31    32    33     2    111.00      530.00 ;
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    1     2     3     4     1    0.000       1.26          3 ;
+    2     3     4     7     1    0.000       5.92          3 ;
+    3     4     5     6     1    0.000       1.26          3 ;
+    3     4     7     8     1    0.000       5.92          3 ;
+    4     7     8     9     1    0.000       3.77          3 ;
+    7     8     9    12     1    0.000       5.09          2 ;
+    7     8     9    12     1    0.000       3.19          3 ;
+    8     9    12    13     1    0.000       5.09          2 ;
+    8     9    12    13     1    0.000       3.19          3 ;
+    9    12    13    14     1    0.000       3.77          3 ; 0.000       1.26          3?
+   12    13    14    15     1    0.000       5.92          3 ;?
+   13    14    15    16     1    0.000       1.26          3 ;?
+   13    14    17    18     1    0.000       5.92          3 ;? **
+   15    14    17    18     1    0.000       5.92          3 ;???
+   14    17    18    19     1    0.000       1.26          3 ;
+   17    18    19    20     1    0.000       1.26          3 ; 
+   17    18    19    21     1    180.000       24.0          2 ;
+   20    19    21    22     1    0.000      0.418          2 ;changed from 0.000       5.92          3
+   19    21    22    23     1    0.000       5.92          3 ;
+   21    22    23    24     1    0.000       5.92          3 ;
+   22    23    24    25     1    0.000       5.92          3 ;
+   23    24    25    26     1    0.000       5.92          3 ;
+   24    25    26    27     1    0.000       5.92          3 ;
+   25    26    27    28     1    0.000       5.92          3 ;
+   26    27    28    29     1    0.000       5.92          3 ;
+   27    28    29    30     1    0.000       5.92          3 ;
+   30    31    32    33     1    0.000       5.92          3 ;
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2             c3
+    3     5     7     4     2    35.26439   334.84617 ; L <== switched this...try this
+;   15    13    17    14     2    35.26439   334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time
+
+; [ old dihedrals ]
+;   12    13    14    17     1    0.000       5.92          3 ;?
+;   17    18    20    19     1    180.000       16.7          2 ;?? 
+;   18    20    21    22     1    0.000       3.77          3 ;
+;    2     3     4     5     1    0.000       5.92          3 ;?
+;    7     8     9    10     1    0.000       3.14          2 ; added
+;    7     8     9    10     1    0.000       1.05          3 ; added
+;    7     8     9    11     1    0.000       3.14          2 ; added
+;    7     8     9    11     1    0.000       1.05          3 ; added
+;   7     8     9    12     1    0.000       3.14          2 ; added
+;   7     8     9    12     1    0.000       1.05          3 ; added
+;    8     9    12    13     1    0.000       3.14          2 ; added
+;    8     9    12    13     1    0.000       1.05          3 ; added
+;    7     8     9    10     1    0.000       5.09          2 ;
+;    7     8     9    10     1    0.000       3.19          3 ;
+;    7     8     9    11     1    0.000       5.09          2 ;
+;    7     8     9    11     1    0.000       3.19          3 ;
+
+[ moleculetype ]
+;name    nrexcl
+PPCS         3
+
+[ atoms ]
+;   nr    type   resnr  residu    atom    cgnr    charge   ; total charge
+     1     CH3       1     PPCS    C1       35    0.400   15.035;  0.400
+     2     CH3       1     PPCS    C2       35    0.400   15.035 ;  0.800
+     3     CH3       1     PPCS    C3       35    0.400   15.035  ;  1.200
+     4      NL       1     PPCS    N4       35   -0.500   14.0067 ;  0.700
+     5     CH2       1     PPCS    C5       35    0.300   14.027 ;  1.000
+     6     CH2       1     PPCS    C6        0    0.400   14.027 ;  1.400
+     7      OA       1     PPCS    O7        0   -0.800   15.9994  ;  0.600
+     8       P       1     PPCS    P8        0    1.700   30.9738 ;  2.300 
+     9      OM       1     PPCS    O9        0   -0.800   15.9994  ;  1.500
+    10      OM       1     PPCS    O10       0   -0.800   15.9994  ;  0.700
+    11      OA       1     PPCS    O11       0   -0.700   15.9994  ;  0.000
+    12     CH2       1     PPCS    C12       1    0.000   14.027;  0.000
+    13     CH1       1     PPCS    C13       2    0.000   13.019 ;  0.000 
+    14       N       1     PPCS    N14       3   -0.280   14.0067 ; -0.280 
+    15       H       1     PPCS    H15       3    0.280    1.008 ;  0.000 
+    16       C       1     PPCS    C16       3    0.380   12.011  ;  0.380 
+    17       O       1     PPCS    O17       3   -0.380   15.9994  ;  0.000 
+    18     CH2       1     PPCS    C18       4    0.000   14.027;  0.000   
+    19     CH2       1     PPCS    C19       5    0.000   14.027;  0.000    
+    20     CH2       1     PPCS    C20       6    0.000   14.027;  0.000   
+    21     CH2       1     PPCS    C21       7    0.000   14.027;  0.000   
+    22     CH2       1     PPCS    C22       8    0.000   14.027;  0.000   
+    23     CH2       1     PPCS    C23       9    0.000   14.027;  0.000   
+    24     CH2       1     PPCS    C24      10    0.000   14.027;  0.000   
+    25     CH2       1     PPCS    C25      11    0.000   14.027;  0.000   
+    26     CH2       1     PPCS    C26      12    0.000   14.027;  0.000   
+    27     CH2       1     PPCS    C27      13    0.000   14.027;  0.000   
+    28     CH2       1     PPCS    C28      14    0.000   14.027;  0.000   
+    29     CH2       1     PPCS    C29      15    0.000   14.027;  0.000   
+    30     CH2       1     PPCS    C30      16    0.000   14.027;  0.000   
+    31     CH2       1     PPCS    C31      17    0.000   14.027;  0.000   
+    32     CH3       1     PPCS    C32      18    0.000   15.035 ;  0.000   
+    33     CH1       1     PPCS    C33      19    0.150   13.019 ;  0.150  
+    34      OA       1     PPCS    O34      19   -0.548   15.9994  ; -0.398 
+    35       H       1     PPCS    H35      19    0.398    1.008;  0.000 
+    36     CH1       1     PPCS    C36      20    0.000   13.019 ;  0.000   
+    37     CH1       1     PPCS    C37      21    0.000   13.019 ;  0.000   
+    38     CH2       1     PPCS    C38      22    0.000   14.027;  0.000   
+    39     CH2       1     PPCS    C39      23    0.000   14.027;  0.000   
+    40     CH2       1     PPCS    C40      24    0.000   14.027;  0.000   
+    41     CH2       1     PPCS    C41      25    0.000   14.027;  0.000   
+    42     CH2       1     PPCS    C42      26    0.000   14.027;  0.000   
+    43     CH2       1     PPCS    C43      27    0.000   14.027;  0.000   
+    44     CH2       1     PPCS    C44      28    0.000   14.027;  0.000   
+    45     CH2       1     PPCS    C45      29    0.000   14.027;  0.000   
+    46     CH2       1     PPCS    C46      30    0.000   14.027;  0.000   
+    47     CH2       1     PPCS    C47      31    0.000   14.027;  0.000   
+    48     CH2       1     PPCS    C48      32    0.000   14.027 ;  0.000   
+    49     CH2       1     PPCS    C49      33    0.000   14.027 ;  0.000   
+    50     CH3       1     PPCS    C50      34    0.000   15.035 ;  0.000   
+
+[ bonds ]
+;   ai    aj    funct            c0          c1    ; bond type (in ffgmxbon)
+    1     4     1           0.14700     376560.    ; NL-CH3   (used: NL-CH2)
+    2     4     1           0.14700     376560.    ; NL-CH3
+    3     4     1           0.14700     376560.    ; NL-CH3
+    4     5     1           0.14700     376560.    ; NL-CH2
+    5     6     1           0.15300     334720.    ; CH2-CH2
+    6     7     1           0.14300     251040.    ; CH2-OS          
+    7     8     1           0.16100     251040.    ; OS-P
+    8     9     1           0.14800     376560.    ; P-OM
+    8    10     1           0.14800     376560.    ; P-OM
+    8    11     1           0.16100     251040.    ; P-OS
+   11    12     1           0.14300     251040.    ; OS-CH2
+   12    13     1           0.15300     334720.    ; CH2-CH1
+   13    14     1           0.14700     376560.    ; CH1-N
+   14    15     1           0.10000     374468.    ; N-H
+   14    16     1           0.13300     418400.    ; N-C
+   16    17     1           0.12300     502080.    ; C=0
+   16    18     1           0.15300     334720.    ; C-CH2
+   18    19     1           0.15300     334720.    ; CH2-CH2
+   19    20     1           0.15300     334720.    ; CH2-CH2
+   20    21     1           0.15300     334720.    ; CH2-CH2
+   21    22     1           0.15300     334720.    ; CH2-CH2
+   22    23     1           0.15300     334720.    ; CH2-CH2
+   23    24     1           0.15300     334720.    ; CH2-CH2
+   24    25     1           0.15300     334720.    ; CH2-CH2
+   25    26     1           0.15300     334720.    ; CH2-CH2
+   26    27     1           0.15300     334720.    ; CH2-CH2
+   27    28     1           0.15300     334720.    ; CH2-CH2
+   28    29     1           0.15300     334720.    ; CH2-CH2
+   29    30     1           0.15300     334720.    ; CH2-CH2
+   30    31     1           0.15300     334720.    ; CH2-CH2
+   31    32     1           0.15300     334720.    ; CH2-CH3
+   13    33     1           0.15300     334720.    ; CH1-CH1
+   33    34     1           0.14300     334720.    ; CH1-OA 
+   34    35     1           0.10000     313800.    ; OA-HO
+   33    36     1           0.15300     334720.    ; CH1-CH1 
+   36    37     1           0.13900     418400.    ; CH1=CH1
+   37    38     1           0.15300     334720.    ; CH1-CH2
+   38    39     1           0.15300     334720.    ; CH2-CH2
+   39    40     1           0.15300     334720.    ; CH2-CH2
+   40    41     1           0.15300     334720.    ; CH2-CH2
+   41    42     1           0.15300     334720.    ; CH2-CH2
+   42    43     1           0.15300     334720.    ; CH2-CH2
+   43    44     1           0.15300     334720.    ; CH2-CH2
+   44    45     1           0.15300     334720.    ; CH2-CH2
+   45    46     1           0.15300     334720.    ; CH2-CH2
+   46    47     1           0.15300     334720.    ; CH2-CH2
+   47    48     1           0.15300     334720.    ; CH2-CH2
+   48    49     1           0.15300     334720.    ; CH2-CH2
+   49    50     1           0.15300     334720.    ; CH2-CH3
+
+
+[ pairs ]
+;  ai    aj funct           c0           c1   ; pair type in ffgmxnb.itp
+   1     6     1
+   2     6     1   
+   3     6     1   
+   4     7     1   
+   5     8     1   
+   6     9     1   
+   6    10     1   
+   6    11     1   
+   7    12     1   
+   8    13     1   
+   9    12     1   
+  10    12     1   
+  11    14     1  
+  11    33     1   
+  12    15     1   
+  12    16     1   
+  12    34     1   
+  12    36     1   
+  13    17     1   
+  13    18     1   
+  13    35     1 
+  13    37     1   
+  14    19     1  
+  14    34     1  
+  14    36     1  
+  15    17     1   
+  15    33     1   
+  15    18     1   
+  16    20     1
+  16    33     1   
+  17    19     1   
+  33    38     1
+  34    37     1  
+  35    36     1 
+  36    39     1
+
+[ angles ]
+;  ai    aj    ak funct            th0         cth  ; angletype (ffgmx)
+    1     4     2     1        109.500     334.720  ; used: H-NL-H
+    1     4     3     1        109.500     334.720  ; used: H-NL-H
+    1     4     5     1        109.500     376.560  ; used: H-NL-CH2
+    2     4     3     1        109.500     334.720  ; used: H-NL-H
+    2     4     5     1        109.500     376.560  ; used: H-NL-CH2
+    3     4     5     1        109.500     376.560  ; used: H-NL-CH2
+    4     5     6     1        109.500     460.240  ; NL-CH2-CH2
+    5     6     7     1        107.900     460.240  ; CH2-CH2-OS
+    6     7     8     1        120.000     397.480  ; CH2-OS-P
+    7     8     9     1        109.600     397.480  ; OS-P-OM
+    7     8    10     1        109.600     397.480  ; OS-P-OM
+    7     8    11     1        103.000     397.480  ; OS-P-OS
+    8    11    12     1        120.000     397.480  ; P-OS-CH2
+    9     8    10     1        120.000     585.760  ; OM-P-OM
+    9     8    11     1        109.600     397.480  ; OM-P-OS
+   10     8    11     1        109.600     397.480  ; OM-P-OS
+   11    12    13     1        111.000     460.240  ; OS-CH2-CH1
+   12    13    14     1        109.500     460.240  ; CH2-CH1-N
+   12    13    33     1        109.500     460.240  ; CH2-CH1-CH2 
+   13    14    15     1        115.000     376.560  ; CH1-N-H
+   13    14    16     1        122.000     502.080  ; CH1-N-C
+   13    33    34     1        109.500     460.240  ; CH1-CH1-OA
+   13    33    36     1        111.000     460.240  ; CH1-CH1-CH1
+   14    16    17     1        124.000     502.080  ; N-C=O
+   14    16    18     1        115.000     502.080  ; N-C-CH2
+   14    13    33     1        109.500     460.240  ; N-CH1-CH2
+   15    14    16     1        123.000     292.880  ; H-N-C
+   16    18    19     1        111.000     460.240  ; C-CH2-CH2
+   17    16    18     1        121.000     502.080  ; O=C-CH2
+   18    19    20     1        111.000     460.240  ; CH2-CH2-CH2
+   19    20    21     1        111.000     460.240  ; CH2-CH2-CH2
+   20    21    22     1        111.000     460.240  ; CH2-CH2-CH2
+   21    22    23     1        111.000     460.240  ; CH2-CH2-CH2
+   22    23    24     1        111.000     460.240  ; CH2-CH2-CH2
+   23    24    25     1        111.000     460.240  ; CH2-CH2-CH2
+   24    25    26     1        111.000     460.240  ; CH2-CH2-CH2
+   25    26    27     1        111.000     460.240  ; CH2-CH2-CH2
+   26    27    28     1        111.000     460.240  ; CH2-CH2-CH2
+   27    28    29     1        111.000     460.240  ; CH2-CH2-CH2
+   28    29    30     1        111.000     460.240  ; CH2-CH2-CH2
+   29    30    31     1        111.000     460.240  ; CH2-CH2-CH2
+   30    31    32     1        111.000     460.240  ; CH2-CH2-CH3
+   33    34    35     1        109.500     397.480  ; CH2-OA-HO
+   33    36    37     1        120.000     502.080  ; CH1-CH1=CH1 (popc.itp)
+   34    33    36     1        109.500     460.240  ; OA-CH2-CH1
+   36    37    38     1        120.000     502.080  ; CH1=CH1-CH2 (popc.itp)
+   37    38    39     1        111.000     460.240  ; CH1-CH2-CH2
+   38    39    40     1        111.000     460.240  ; CH2-CH2-CH2
+   39    40    41     1        111.000     460.240  ; CH2-CH2-CH2 
+   40    41    42     1        111.000     460.240  ; CH2-CH2-CH2
+   41    42    43     1        111.000     460.240  ; CH2-CH2-CH2
+   42    43    44     1        111.000     460.240  ; CH2-CH2-CH2 
+   43    44    45     1        111.000     460.240  ; CH2-CH2-CH2
+   44    45    46     1        111.000     460.240  ; CH2-CH2-CH2
+   45    46    47     1        111.000     460.240  ; CH2-CH2-CH2
+   46    47    48     1        111.000     460.240  ; CH2-CH2-CH2
+   47    48    49     1        111.000     460.240  ; CH2-CH2-CH2
+   48    49    50     1        111.000     460.240  ; CH2-CH2-CH2
+
+[ dihedrals ] ; propers
+;  ai    aj    ak    al funct    phi0          cp   mult  ; type in ffgmx
+    1     4     5     6     1   0.000       3.766      3  ; NL-CH2
+    4     5     6     7     1   0.000       5.858      3  ; CH2-CH2
+    5     6     7     8     1   0.000       3.766      3  ; CH2-OS
+    6     7     8     9     1   0.000       1.046      3  ; OS-P
+    6     7     8     9     1   0.000       3.138      2  ; OS-P
+    7     8    11    12     1   0.000       1.046      3  ; P-OS
+    7     8    11    12     1   0.000       3.138      2  ; P-OS
+    8    11    12    13     1   0.000       3.766      3  ; OS-CH2
+   11    12    13    14     1   0.000       5.858      3  ; CH2-CH1
+   12    13    14    15     1 180.000       0.418      6  ; CH1-N
+   13    14    16    18     1 180.000      33.472      2  ; N-C
+   14    16    18    19     1   0.000       0.418      6  ; C-CH2
+   16    18    19    20     1       0.000       5.92          3                     ; CH2-CH2
+   18    19    20    21     1       0.000       5.92          3                     ; CH2-CH2
+   19    20    21    22     1       0.000       5.92          3                     ; CH2-CH2
+   20    21    22    23     1       0.000       5.92          3                     ; CH2-CH2
+   21    22    23    24     1       0.000       5.92          3                     ; CH2-CH2
+   22    23    24    25     1       0.000       5.92          3                     ; CH2-CH2
+   23    24    25    26     1       0.000       5.92          3                     ; CH2-CH2
+   24    25    26    27     1       0.000       5.92          3                     ; CH2-CH2
+   25    26    27    28     1       0.000       5.92          3                     ; CH2-CH2
+   26    27    28    29     1       0.000       5.92          3                     ; CH2-CH2
+   27    28    29    30     1       0.000       5.92          3                     ; CH2-CH2
+   28    29    30    31     1       0.000       5.92          3                     ; CH2-CH2
+   29    30    31    32     1       0.000       5.92          3                     ; CH2-CH2
+   13    33    34    35     1   0.000       1.255      3  ; CH2-OA
+   13    33    36    37     1   0.000       5.858      3  ; CH2-CH1
+   36    37    38    39     1   0.000       5.858      3  ; CH1-CH2
+   37    38    39    40     1       0.000       5.92          3                     ; CH2-CH2
+   38    39    40    41     1       0.000       5.92          3                     ; CH2-CH2
+   39    40    41    42     1       0.000       5.92          3                     ; CH2-CH2
+   40    41    42    43     1       0.000       5.92          3                     ; CH2-CH2
+   41    42    43    44     1       0.000       5.92          3                     ; CH2-CH2
+   42    43    44    45     1       0.000       5.92          3                     ; CH2-CH2
+   43    44    45    46     1       0.000       5.92          3                     ; CH2-CH2
+   44    45    46    47     1       0.000       5.92          3                     ; CH2-CH2
+   45    46    47    48     1       0.000       5.92          3                     ; CH2-CH2
+   46    47    48    49     1       0.000       5.92          3                     ; CH2-CH2
+   47    48    49    50     1       0.000       5.92          3                     ; CH2-CH2
+
+[ dihedrals ] ; impropers
+;  ai    aj    ak    al funct       q0       cq
+   16    18    14    17     2    0.000  167.360   ; peptide bond
+   14    16    13    15     2    0.000  167.360   ; peptide bond
+   13    12    14    33     2   35.264  334.720   ; tetra-C (from ALA)
+   33    13    34    36     2   35.264  334.720   ; tetra-C (from 1-lauroyl-glyc)
+   14    13    34    33     2    0.000  167.360   ; D-erythro
+   33    38    36    37     2    0.000  167.360   ; CH1=CH1 (trans)
+
+
+
+; Include chain topologies
+;
+;	File 'protein_Protein_chain_A.itp' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a include topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+[ moleculetype ]
+; Name            nrexcl
+Protein_chain_A     3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 LYS rtp LYSH q +2.0
+     1         NL_      1    LYS      N      1      0.129    14.0067   ; qtot 0.129
+     2          H_      1    LYS     H1      1      0.248      1.008   ; qtot 0.377
+     3          H_      1    LYS     H2      1      0.248      1.008   ; qtot 0.625
+     4          H_      1    LYS     H3      1      0.248      1.008   ; qtot 0.873
+     5        CH1_      1    LYS     CA      2      0.127     13.019   ; qtot 1
+     6        CH2_      1    LYS     CB      2          0     14.027   ; qtot 1
+     7        CH2_      1    LYS     CG      3          0     14.027   ; qtot 1
+     8        CH2_      1    LYS     CD      3          0     14.027   ; qtot 1
+     9        CH2_      1    LYS     CE      4      0.127     14.027   ; qtot 1.127
+    10         NL_      1    LYS     NZ      4      0.129    14.0067   ; qtot 1.256
+    11          H_      1    LYS    HZ1      4      0.248      1.008   ; qtot 1.504
+    12          H_      1    LYS    HZ2      4      0.248      1.008   ; qtot 1.752
+    13          H_      1    LYS    HZ3      4      0.248      1.008   ; qtot 2
+    14          C_      1    LYS      C      5       0.45     12.011   ; qtot 2.45
+    15          O_      1    LYS      O      5      -0.45    15.9994   ; qtot 2
+; residue   2 ILE_ rtp ILE  q  0.0
+    16          N_      2    ILE      N      6      -0.31    14.0067   ; qtot 1.69
+    17          H_      2    ILE      H      6       0.31      1.008   ; qtot 2
+    18        CH1_      2    ILE     CA      7          0     13.019   ; qtot 2
+    19        CH1_      2    ILE     CB      8          0     13.019   ; qtot 2
+    20        CH2_      2    ILE    CG1      8          0     14.027   ; qtot 2
+    21        CH3_      2    ILE    CG2      8          0     15.035   ; qtot 2
+    22        CH3_      2    ILE     CD      8          0     15.035   ; qtot 2
+    23          C_      2    ILE      C      9       0.45     12.011   ; qtot 2.45
+    24          O_      2    ILE      O      9      -0.45    15.9994   ; qtot 2
+; residue   3 PRO_ rtp PRO  q  0.0
+    25          N_      3    PRO      N     10          0    14.0067   ; qtot 2
+    26        CH1_      3    PRO     CA     11          0     13.019   ; qtot 2
+    27       CH2r_      3    PRO     CB     11          0     14.027   ; qtot 2
+    28       CH2r_      3    PRO     CG     12          0     14.027   ; qtot 2
+    29       CH2r_      3    PRO     CD     12          0     14.027   ; qtot 2
+    30          C_      3    PRO      C     13       0.45     12.011   ; qtot 2.45
+    31          O_      3    PRO      O     13      -0.45    15.9994   ; qtot 2
+; residue   4 SER_ rtp SER  q  0.0
+    32          N_      4    SER      N     14      -0.31    14.0067   ; qtot 1.69
+    33          H_      4    SER      H     14       0.31      1.008   ; qtot 2
+    34        CH1_      4    SER     CA     15          0     13.019   ; qtot 2
+    35        CH2_      4    SER     CB     16      0.266     14.027   ; qtot 2.266
+    36         OA_      4    SER     OG     16     -0.674    15.9994   ; qtot 1.592
+    37          H_      4    SER     HG     16      0.408      1.008   ; qtot 2
+    38          C_      4    SER      C     17       0.45     12.011   ; qtot 2.45
+    39          O_      4    SER      O     17      -0.45    15.9994   ; qtot 2
+; residue   5 ILE_ rtp ILE  q  0.0
+    40          N_      5    ILE      N     18      -0.31    14.0067   ; qtot 1.69
+    41          H_      5    ILE      H     18       0.31      1.008   ; qtot 2
+    42        CH1_      5    ILE     CA     19          0     13.019   ; qtot 2
+    43        CH1_      5    ILE     CB     20          0     13.019   ; qtot 2
+    44        CH2_      5    ILE    CG1     20          0     14.027   ; qtot 2
+    45        CH3_      5    ILE    CG2     20          0     15.035   ; qtot 2
+    46        CH3_      5    ILE     CD     20          0     15.035   ; qtot 2
+    47          C_      5    ILE      C     21       0.45     12.011   ; qtot 2.45
+    48          O_      5    ILE      O     21      -0.45    15.9994   ; qtot 2
+; residue   6 ALA_ rtp ALA  q  0.0
+    49          N_      6    ALA      N     22      -0.31    14.0067   ; qtot 1.69
+    50          H_      6    ALA      H     22       0.31      1.008   ; qtot 2
+    51        CH1_      6    ALA     CA     23          0     13.019   ; qtot 2
+    52        CH3_      6    ALA     CB     23          0     15.035   ; qtot 2
+    53          C_      6    ALA      C     24       0.45     12.011   ; qtot 2.45
+    54          O_      6    ALA      O     24      -0.45    15.9994   ; qtot 2
+; residue   7 THR_ rtp THR  q  0.0
+    55          N_      7    THR      N     25      -0.31    14.0067   ; qtot 1.69
+    56          H_      7    THR      H     25       0.31      1.008   ; qtot 2
+    57        CH1_      7    THR     CA     26          0     13.019   ; qtot 2
+    58        CH1_      7    THR     CB     27      0.266     13.019   ; qtot 2.266
+    59         OA_      7    THR    OG1     27     -0.674    15.9994   ; qtot 1.592
+    60          H_      7    THR    HG1     27      0.408      1.008   ; qtot 2
+    61        CH3_      7    THR    CG2     28          0     15.035   ; qtot 2
+    62          C_      7    THR      C     29       0.45     12.011   ; qtot 2.45
+    63          O_      7    THR      O     29      -0.45    15.9994   ; qtot 2
+; residue   8 GLY_ rtp GLY  q  0.0
+    64          N_      8    GLY      N     30      -0.31    14.0067   ; qtot 1.69
+    65          H_      8    GLY      H     30       0.31      1.008   ; qtot 2
+    66        CH2_      8    GLY     CA     31          0     14.027   ; qtot 2
+    67          C_      8    GLY      C     32       0.45     12.011   ; qtot 2.45
+    68          O_      8    GLY      O     32      -0.45    15.9994   ; qtot 2
+; residue   9 MET_ rtp MET  q  0.0
+    69          N_      9    MET      N     33      -0.31    14.0067   ; qtot 1.69
+    70          H_      9    MET      H     33       0.31      1.008   ; qtot 2
+    71        CH1_      9    MET     CA     34          0     13.019   ; qtot 2
+    72        CH2_      9    MET     CB     34          0     14.027   ; qtot 2
+    73        CH2_      9    MET     CG     35      0.241     14.027   ; qtot 2.241
+    74          S_      9    MET     SD     35     -0.482      32.06   ; qtot 1.759
+    75        CH3_      9    MET     CE     35      0.241     15.035   ; qtot 2
+    76          C_      9    MET      C     36       0.45     12.011   ; qtot 2.45
+    77          O_      9    MET      O     36      -0.45    15.9994   ; qtot 2
+; residue  10 VAL_ rtp VAL  q  0.0
+    78          N_     10    VAL      N     37      -0.31    14.0067   ; qtot 1.69
+    79          H_     10    VAL      H     37       0.31      1.008   ; qtot 2
+    80        CH1_     10    VAL     CA     38          0     13.019   ; qtot 2
+    81        CH1_     10    VAL     CB     38          0     13.019   ; qtot 2
+    82        CH3_     10    VAL    CG1     38          0     15.035   ; qtot 2
+    83        CH3_     10    VAL    CG2     38          0     15.035   ; qtot 2
+    84          C_     10    VAL      C     39       0.45     12.011   ; qtot 2.45
+    85          O_     10    VAL      O     39      -0.45    15.9994   ; qtot 2
+; residue  11 GLY_ rtp GLY  q  0.0
+    86          N_     11    GLY      N     40      -0.31    14.0067   ; qtot 1.69
+    87          H_     11    GLY      H     40       0.31      1.008   ; qtot 2
+    88        CH2_     11    GLY     CA     41          0     14.027   ; qtot 2
+    89          C_     11    GLY      C     42       0.45     12.011   ; qtot 2.45
+    90          O_     11    GLY      O     42      -0.45    15.9994   ; qtot 2
+; residue  12 ALA_ rtp ALA  q  0.0
+    91          N_     12    ALA      N     43      -0.31    14.0067   ; qtot 1.69
+    92          H_     12    ALA      H     43       0.31      1.008   ; qtot 2
+    93        CH1_     12    ALA     CA     44          0     13.019   ; qtot 2
+    94        CH3_     12    ALA     CB     44          0     15.035   ; qtot 2
+    95          C_     12    ALA      C     45       0.45     12.011   ; qtot 2.45
+    96          O_     12    ALA      O     45      -0.45    15.9994   ; qtot 2
+; residue  13 LEU_ rtp LEU  q  0.0
+    97          N_     13    LEU      N     46      -0.31    14.0067   ; qtot 1.69
+    98          H_     13    LEU      H     46       0.31      1.008   ; qtot 2
+    99        CH1_     13    LEU     CA     47          0     13.019   ; qtot 2
+   100        CH2_     13    LEU     CB     47          0     14.027   ; qtot 2
+   101        CH1_     13    LEU     CG     48          0     13.019   ; qtot 2
+   102        CH3_     13    LEU    CD1     48          0     15.035   ; qtot 2
+   103        CH3_     13    LEU    CD2     48          0     15.035   ; qtot 2
+   104          C_     13    LEU      C     49       0.45     12.011   ; qtot 2.45
+   105          O_     13    LEU      O     49      -0.45    15.9994   ; qtot 2
+; residue  14 LEU_ rtp LEU  q  0.0
+   106          N_     14    LEU      N     50      -0.31    14.0067   ; qtot 1.69
+   107          H_     14    LEU      H     50       0.31      1.008   ; qtot 2
+   108        CH1_     14    LEU     CA     51          0     13.019   ; qtot 2
+   109        CH2_     14    LEU     CB     51          0     14.027   ; qtot 2
+   110        CH1_     14    LEU     CG     52          0     13.019   ; qtot 2
+   111        CH3_     14    LEU    CD1     52          0     15.035   ; qtot 2
+   112        CH3_     14    LEU    CD2     52          0     15.035   ; qtot 2
+   113          C_     14    LEU      C     53       0.45     12.011   ; qtot 2.45
+   114          O_     14    LEU      O     53      -0.45    15.9994   ; qtot 2
+; residue  15 LEU_ rtp LEU  q  0.0
+   115          N_     15    LEU      N     54      -0.31    14.0067   ; qtot 1.69
+   116          H_     15    LEU      H     54       0.31      1.008   ; qtot 2
+   117        CH1_     15    LEU     CA     55          0     13.019   ; qtot 2
+   118        CH2_     15    LEU     CB     55          0     14.027   ; qtot 2
+   119        CH1_     15    LEU     CG     56          0     13.019   ; qtot 2
+   120        CH3_     15    LEU    CD1     56          0     15.035   ; qtot 2
+   121        CH3_     15    LEU    CD2     56          0     15.035   ; qtot 2
+   122          C_     15    LEU      C     57       0.45     12.011   ; qtot 2.45
+   123          O_     15    LEU      O     57      -0.45    15.9994   ; qtot 2
+; residue  16 LEU_ rtp LEU  q  0.0
+   124          N_     16    LEU      N     58      -0.31    14.0067   ; qtot 1.69
+   125          H_     16    LEU      H     58       0.31      1.008   ; qtot 2
+   126        CH1_     16    LEU     CA     59          0     13.019   ; qtot 2
+   127        CH2_     16    LEU     CB     59          0     14.027   ; qtot 2
+   128        CH1_     16    LEU     CG     60          0     13.019   ; qtot 2
+   129        CH3_     16    LEU    CD1     60          0     15.035   ; qtot 2
+   130        CH3_     16    LEU    CD2     60          0     15.035   ; qtot 2
+   131          C_     16    LEU      C     61       0.45     12.011   ; qtot 2.45
+   132          O_     16    LEU      O     61      -0.45    15.9994   ; qtot 2
+; residue  17 LEU_ rtp LEU  q  0.0
+   133          N_     17    LEU      N     62      -0.31    14.0067   ; qtot 1.69
+   134          H_     17    LEU      H     62       0.31      1.008   ; qtot 2
+   135        CH1_     17    LEU     CA     63          0     13.019   ; qtot 2
+   136        CH2_     17    LEU     CB     63          0     14.027   ; qtot 2
+   137        CH1_     17    LEU     CG     64          0     13.019   ; qtot 2
+   138        CH3_     17    LEU    CD1     64          0     15.035   ; qtot 2
+   139        CH3_     17    LEU    CD2     64          0     15.035   ; qtot 2
+   140          C_     17    LEU      C     65       0.45     12.011   ; qtot 2.45
+   141          O_     17    LEU      O     65      -0.45    15.9994   ; qtot 2
+; residue  18 VAL_ rtp VAL  q  0.0
+   142          N_     18    VAL      N     66      -0.31    14.0067   ; qtot 1.69
+   143          H_     18    VAL      H     66       0.31      1.008   ; qtot 2
+   144        CH1_     18    VAL     CA     67          0     13.019   ; qtot 2
+   145        CH1_     18    VAL     CB     67          0     13.019   ; qtot 2
+   146        CH3_     18    VAL    CG1     67          0     15.035   ; qtot 2
+   147        CH3_     18    VAL    CG2     67          0     15.035   ; qtot 2
+   148          C_     18    VAL      C     68       0.45     12.011   ; qtot 2.45
+   149          O_     18    VAL      O     68      -0.45    15.9994   ; qtot 2
+; residue  19 VAL_ rtp VAL  q  0.0
+   150          N_     19    VAL      N     69      -0.31    14.0067   ; qtot 1.69
+   151          H_     19    VAL      H     69       0.31      1.008   ; qtot 2
+   152        CH1_     19    VAL     CA     70          0     13.019   ; qtot 2
+   153        CH1_     19    VAL     CB     70          0     13.019   ; qtot 2
+   154        CH3_     19    VAL    CG1     70          0     15.035   ; qtot 2
+   155        CH3_     19    VAL    CG2     70          0     15.035   ; qtot 2
+   156          C_     19    VAL      C     71       0.45     12.011   ; qtot 2.45
+   157          O_     19    VAL      O     71      -0.45    15.9994   ; qtot 2
+; residue  20 ALA_ rtp ALA  q  0.0
+   158          N_     20    ALA      N     72      -0.31    14.0067   ; qtot 1.69
+   159          H_     20    ALA      H     72       0.31      1.008   ; qtot 2
+   160        CH1_     20    ALA     CA     73          0     13.019   ; qtot 2
+   161        CH3_     20    ALA     CB     73          0     15.035   ; qtot 2
+   162          C_     20    ALA      C     74       0.45     12.011   ; qtot 2.45
+   163          O_     20    ALA      O     74      -0.45    15.9994   ; qtot 2
+; residue  21 LEU_ rtp LEU  q  0.0
+   164          N_     21    LEU      N     75      -0.31    14.0067   ; qtot 1.69
+   165          H_     21    LEU      H     75       0.31      1.008   ; qtot 2
+   166        CH1_     21    LEU     CA     76          0     13.019   ; qtot 2
+   167        CH2_     21    LEU     CB     76          0     14.027   ; qtot 2
+   168        CH1_     21    LEU     CG     77          0     13.019   ; qtot 2
+   169        CH3_     21    LEU    CD1     77          0     15.035   ; qtot 2
+   170        CH3_     21    LEU    CD2     77          0     15.035   ; qtot 2
+   171          C_     21    LEU      C     78       0.45     12.011   ; qtot 2.45
+   172          O_     21    LEU      O     78      -0.45    15.9994   ; qtot 2
+; residue  22 GLY_ rtp GLY  q  0.0
+   173          N_     22    GLY      N     79      -0.31    14.0067   ; qtot 1.69
+   174          H_     22    GLY      H     79       0.31      1.008   ; qtot 2
+   175        CH2_     22    GLY     CA     80          0     14.027   ; qtot 2
+   176          C_     22    GLY      C     81       0.45     12.011   ; qtot 2.45
+   177          O_     22    GLY      O     81      -0.45    15.9994   ; qtot 2
+; residue  23 ILE_ rtp ILE  q  0.0
+   178          N_     23    ILE      N     82      -0.31    14.0067   ; qtot 1.69
+   179          H_     23    ILE      H     82       0.31      1.008   ; qtot 2
+   180        CH1_     23    ILE     CA     83          0     13.019   ; qtot 2
+   181        CH1_     23    ILE     CB     84          0     13.019   ; qtot 2
+   182        CH2_     23    ILE    CG1     84          0     14.027   ; qtot 2
+   183        CH3_     23    ILE    CG2     84          0     15.035   ; qtot 2
+   184        CH3_     23    ILE     CD     84          0     15.035   ; qtot 2
+   185          C_     23    ILE      C     85       0.45     12.011   ; qtot 2.45
+   186          O_     23    ILE      O     85      -0.45    15.9994   ; qtot 2
+; residue  24 GLY_ rtp GLY  q  0.0
+   187          N_     24    GLY      N     86      -0.31    14.0067   ; qtot 1.69
+   188          H_     24    GLY      H     86       0.31      1.008   ; qtot 2
+   189        CH2_     24    GLY     CA     87          0     14.027   ; qtot 2
+   190          C_     24    GLY      C     88       0.45     12.011   ; qtot 2.45
+   191          O_     24    GLY      O     88      -0.45    15.9994   ; qtot 2
+; residue  25 LEU_ rtp LEU  q  0.0
+   192          N_     25    LEU      N     89      -0.31    14.0067   ; qtot 1.69
+   193          H_     25    LEU      H     89       0.31      1.008   ; qtot 2
+   194        CH1_     25    LEU     CA     90          0     13.019   ; qtot 2
+   195        CH2_     25    LEU     CB     90          0     14.027   ; qtot 2
+   196        CH1_     25    LEU     CG     91          0     13.019   ; qtot 2
+   197        CH3_     25    LEU    CD1     91          0     15.035   ; qtot 2
+   198        CH3_     25    LEU    CD2     91          0     15.035   ; qtot 2
+   199          C_     25    LEU      C     92       0.45     12.011   ; qtot 2.45
+   200          O_     25    LEU      O     92      -0.45    15.9994   ; qtot 2
+; residue  26 PHE_ rtp PHE  q  0.0
+   201          N_     26    PHE      N     93      -0.31    14.0067   ; qtot 1.69
+   202          H_     26    PHE      H     93       0.31      1.008   ; qtot 2
+   203        CH1_     26    PHE     CA     94          0     13.019   ; qtot 2
+   204        CH2_     26    PHE     CB     94          0     14.027   ; qtot 2
+   205          C_     26    PHE     CG     94          0     12.011   ; qtot 2
+   206          C_     26    PHE    CD1     95      -0.14     12.011   ; qtot 1.86
+   207         HC_     26    PHE    HD1     95       0.14      1.008   ; qtot 2
+   208          C_     26    PHE    CD2     96      -0.14     12.011   ; qtot 1.86
+   209         HC_     26    PHE    HD2     96       0.14      1.008   ; qtot 2
+   210          C_     26    PHE    CE1     97      -0.14     12.011   ; qtot 1.86
+   211         HC_     26    PHE    HE1     97       0.14      1.008   ; qtot 2
+   212          C_     26    PHE    CE2     98      -0.14     12.011   ; qtot 1.86
+   213         HC_     26    PHE    HE2     98       0.14      1.008   ; qtot 2
+   214          C_     26    PHE     CZ     99      -0.14     12.011   ; qtot 1.86
+   215         HC_     26    PHE     HZ     99       0.14      1.008   ; qtot 2
+   216          C_     26    PHE      C    100       0.45     12.011   ; qtot 2.45
+   217          O_     26    PHE      O    100      -0.45    15.9994   ; qtot 2
+; residue  27 MET_ rtp MET  q  0.0
+   218          N_     27    MET      N    101      -0.31    14.0067   ; qtot 1.69
+   219          H_     27    MET      H    101       0.31      1.008   ; qtot 2
+   220        CH1_     27    MET     CA    102          0     13.019   ; qtot 2
+   221        CH2_     27    MET     CB    102          0     14.027   ; qtot 2
+   222        CH2_     27    MET     CG    103      0.241     14.027   ; qtot 2.241
+   223          S_     27    MET     SD    103     -0.482      32.06   ; qtot 1.759
+   224        CH3_     27    MET     CE    103      0.241     15.035   ; qtot 2
+   225          C_     27    MET      C    104       0.45     12.011   ; qtot 2.45
+   226          O_     27    MET      O    104      -0.45    15.9994   ; qtot 2
+; residue  28 ARG_ rtp ARG  q +1.0
+   227          N_     28    ARG      N    105      -0.31    14.0067   ; qtot 1.69
+   228          H_     28    ARG      H    105       0.31      1.008   ; qtot 2
+   229        CH1_     28    ARG     CA    106          0     13.019   ; qtot 2
+   230        CH2_     28    ARG     CB    106          0     14.027   ; qtot 2
+   231        CH2_     28    ARG     CG    106          0     14.027   ; qtot 2
+   232        CH2_     28    ARG     CD    107       0.09     14.027   ; qtot 2.09
+   233         NE_     28    ARG     NE    107      -0.11    14.0067   ; qtot 1.98
+   234          H_     28    ARG     HE    107       0.24      1.008   ; qtot 2.22
+   235          C_     28    ARG     CZ    107       0.34     12.011   ; qtot 2.56
+   236         NZ_     28    ARG    NH1    107      -0.26    14.0067   ; qtot 2.3
+   237          H_     28    ARG   HH11    107       0.24      1.008   ; qtot 2.54
+   238          H_     28    ARG   HH12    107       0.24      1.008   ; qtot 2.78
+   239         NZ_     28    ARG    NH2    107      -0.26    14.0067   ; qtot 2.52
+   240          H_     28    ARG   HH21    107       0.24      1.008   ; qtot 2.76
+   241          H_     28    ARG   HH22    107       0.24      1.008   ; qtot 3
+   242          C_     28    ARG      C    108       0.45     12.011   ; qtot 3.45
+   243          O_     28    ARG      O    108      -0.45    15.9994   ; qtot 3
+; residue  29 ARG_ rtp ARG  q +1.0
+   244          N_     29    ARG      N    109      -0.31    14.0067   ; qtot 2.69
+   245          H_     29    ARG      H    109       0.31      1.008   ; qtot 3
+   246        CH1_     29    ARG     CA    110          0     13.019   ; qtot 3
+   247        CH2_     29    ARG     CB    110          0     14.027   ; qtot 3
+   248        CH2_     29    ARG     CG    110          0     14.027   ; qtot 3
+   249        CH2_     29    ARG     CD    111       0.09     14.027   ; qtot 3.09
+   250         NE_     29    ARG     NE    111      -0.11    14.0067   ; qtot 2.98
+   251          H_     29    ARG     HE    111       0.24      1.008   ; qtot 3.22
+   252          C_     29    ARG     CZ    111       0.34     12.011   ; qtot 3.56
+   253         NZ_     29    ARG    NH1    111      -0.26    14.0067   ; qtot 3.3
+   254          H_     29    ARG   HH11    111       0.24      1.008   ; qtot 3.54
+   255          H_     29    ARG   HH12    111       0.24      1.008   ; qtot 3.78
+   256         NZ_     29    ARG    NH2    111      -0.26    14.0067   ; qtot 3.52
+   257          H_     29    ARG   HH21    111       0.24      1.008   ; qtot 3.76
+   258          H_     29    ARG   HH22    111       0.24      1.008   ; qtot 4
+   259          C_     29    ARG      C    112       0.45     12.011   ; qtot 4.45
+   260          O_     29    ARG      O    112      -0.45    15.9994   ; qtot 4
+; residue  30 ARG_ rtp ARG  q  0.0
+   261          N_     30    ARG      N    113      -0.31    14.0067   ; qtot 3.69
+   262          H_     30    ARG      H    113       0.31      1.008   ; qtot 4
+   263        CH1_     30    ARG     CA    114          0     13.019   ; qtot 4
+   264        CH2_     30    ARG     CB    114          0     14.027   ; qtot 4
+   265        CH2_     30    ARG     CG    114          0     14.027   ; qtot 4
+   266        CH2_     30    ARG     CD    115       0.09     14.027   ; qtot 4.09
+   267         NE_     30    ARG     NE    115      -0.11    14.0067   ; qtot 3.98
+   268          H_     30    ARG     HE    115       0.24      1.008   ; qtot 4.22
+   269          C_     30    ARG     CZ    115       0.34     12.011   ; qtot 4.56
+   270         NZ_     30    ARG    NH1    115      -0.26    14.0067   ; qtot 4.3
+   271          H_     30    ARG   HH11    115       0.24      1.008   ; qtot 4.54
+   272          H_     30    ARG   HH12    115       0.24      1.008   ; qtot 4.78
+   273         NZ_     30    ARG    NH2    115      -0.26    14.0067   ; qtot 4.52
+   274          H_     30    ARG   HH21    115       0.24      1.008   ; qtot 4.76
+   275          H_     30    ARG   HH22    115       0.24      1.008   ; qtot 5
+   276          C_     30    ARG      C    116       0.27     12.011   ; qtot 5.27
+   277         OM_     30    ARG     O1    116     -0.635    15.9994   ; qtot 4.635
+   278         OM_     30    ARG     O2    116     -0.635    15.9994   ; qtot 4
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.8700e+07
+    1     3     2    0.1000  1.8700e+07
+    1     4     2    0.1000  1.8700e+07
+    1     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    5    14     2    0.1530  7.1500e+06
+    6     7     2    0.1530  7.1500e+06
+    7     8     2    0.1530  7.1500e+06
+    8     9     2    0.1530  7.1500e+06
+    9    10     2    0.1470  8.7100e+06
+   10    11     2    0.1000  1.8700e+07
+   10    12     2    0.1000  1.8700e+07
+   10    13     2    0.1000  1.8700e+07
+   14    15     2    0.1230  1.6600e+07
+   14    16     2    0.1330  1.1800e+07
+   16    17     2    0.1000  1.8700e+07
+   16    18     2    0.1470  8.7100e+06
+   18    19     2    0.1530  7.1500e+06
+   18    23     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   19    21     2    0.1530  7.1500e+06
+   20    22     2    0.1530  7.1500e+06
+   23    24     2    0.1230  1.6600e+07
+   23    25     2    0.1330  1.1800e+07
+   25    26     2    0.1470  8.7100e+06
+   25    29     2    0.1470  8.7100e+06
+   26    27     2    0.1530  7.1500e+06
+   26    30     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   30    31     2    0.1230  1.6600e+07
+   30    32     2    0.1330  1.1800e+07
+   32    33     2    0.1000  1.8700e+07
+   32    34     2    0.1470  8.7100e+06
+   34    35     2    0.1530  7.1500e+06
+   34    38     2    0.1530  7.1500e+06
+   35    36     2    0.1430  8.1800e+06
+   36    37     2    0.1000  1.5700e+07
+   38    39     2    0.1230  1.6600e+07
+   38    40     2    0.1330  1.1800e+07
+   40    41     2    0.1000  1.8700e+07
+   40    42     2    0.1470  8.7100e+06
+   42    43     2    0.1530  7.1500e+06
+   42    47     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   43    45     2    0.1530  7.1500e+06
+   44    46     2    0.1530  7.1500e+06
+   47    48     2    0.1230  1.6600e+07
+   47    49     2    0.1330  1.1800e+07
+   49    50     2    0.1000  1.8700e+07
+   49    51     2    0.1470  8.7100e+06
+   51    52     2    0.1530  7.1500e+06
+   51    53     2    0.1530  7.1500e+06
+   53    54     2    0.1230  1.6600e+07
+   53    55     2    0.1330  1.1800e+07
+   55    56     2    0.1000  1.8700e+07
+   55    57     2    0.1470  8.7100e+06
+   57    58     2    0.1530  7.1500e+06
+   57    62     2    0.1530  7.1500e+06
+   58    59     2    0.1430  8.1800e+06
+   58    61     2    0.1530  7.1500e+06
+   59    60     2    0.1000  1.5700e+07
+   62    63     2    0.1230  1.6600e+07
+   62    64     2    0.1330  1.1800e+07
+   64    65     2    0.1000  1.8700e+07
+   64    66     2    0.1470  8.7100e+06
+   66    67     2    0.1530  7.1500e+06
+   67    68     2    0.1230  1.6600e+07
+   67    69     2    0.1330  1.1800e+07
+   69    70     2    0.1000  1.8700e+07
+   69    71     2    0.1470  8.7100e+06
+   71    72     2    0.1530  7.1500e+06
+   71    76     2    0.1530  7.1500e+06
+   72    73     2    0.1530  7.1500e+06
+   73    74     2    0.1830  5.6200e+06
+   74    75     2    0.1780  5.9400e+06
+   76    77     2    0.1230  1.6600e+07
+   76    78     2    0.1330  1.1800e+07
+   78    79     2    0.1000  1.8700e+07
+   78    80     2    0.1470  8.7100e+06
+   80    81     2    0.1530  7.1500e+06
+   80    84     2    0.1530  7.1500e+06
+   81    82     2    0.1530  7.1500e+06
+   81    83     2    0.1530  7.1500e+06
+   84    85     2    0.1230  1.6600e+07
+   84    86     2    0.1330  1.1800e+07
+   86    87     2    0.1000  1.8700e+07
+   86    88     2    0.1470  8.7100e+06
+   88    89     2    0.1530  7.1500e+06
+   89    90     2    0.1230  1.6600e+07
+   89    91     2    0.1330  1.1800e+07
+   91    92     2    0.1000  1.8700e+07
+   91    93     2    0.1470  8.7100e+06
+   93    94     2    0.1530  7.1500e+06
+   93    95     2    0.1530  7.1500e+06
+   95    96     2    0.1230  1.6600e+07
+   95    97     2    0.1330  1.1800e+07
+   97    98     2    0.1000  1.8700e+07
+   97    99     2    0.1470  8.7100e+06
+   99   100     2    0.1530  7.1500e+06
+   99   104     2    0.1530  7.1500e+06
+  100   101     2    0.1530  7.1500e+06
+  101   102     2    0.1530  7.1500e+06
+  101   103     2    0.1530  7.1500e+06
+  104   105     2    0.1230  1.6600e+07
+  104   106     2    0.1330  1.1800e+07
+  106   107     2    0.1000  1.8700e+07
+  106   108     2    0.1470  8.7100e+06
+  108   109     2    0.1530  7.1500e+06
+  108   113     2    0.1530  7.1500e+06
+  109   110     2    0.1530  7.1500e+06
+  110   111     2    0.1530  7.1500e+06
+  110   112     2    0.1530  7.1500e+06
+  113   114     2    0.1230  1.6600e+07
+  113   115     2    0.1330  1.1800e+07
+  115   116     2    0.1000  1.8700e+07
+  115   117     2    0.1470  8.7100e+06
+  117   118     2    0.1530  7.1500e+06
+  117   122     2    0.1530  7.1500e+06
+  118   119     2    0.1530  7.1500e+06
+  119   120     2    0.1530  7.1500e+06
+  119   121     2    0.1530  7.1500e+06
+  122   123     2    0.1230  1.6600e+07
+  122   124     2    0.1330  1.1800e+07
+  124   125     2    0.1000  1.8700e+07
+  124   126     2    0.1470  8.7100e+06
+  126   127     2    0.1530  7.1500e+06
+  126   131     2    0.1530  7.1500e+06
+  127   128     2    0.1530  7.1500e+06
+  128   129     2    0.1530  7.1500e+06
+  128   130     2    0.1530  7.1500e+06
+  131   132     2    0.1230  1.6600e+07
+  131   133     2    0.1330  1.1800e+07
+  133   134     2    0.1000  1.8700e+07
+  133   135     2    0.1470  8.7100e+06
+  135   136     2    0.1530  7.1500e+06
+  135   140     2    0.1530  7.1500e+06
+  136   137     2    0.1530  7.1500e+06
+  137   138     2    0.1530  7.1500e+06
+  137   139     2    0.1530  7.1500e+06
+  140   141     2    0.1230  1.6600e+07
+  140   142     2    0.1330  1.1800e+07
+  142   143     2    0.1000  1.8700e+07
+  142   144     2    0.1470  8.7100e+06
+  144   145     2    0.1530  7.1500e+06
+  144   148     2    0.1530  7.1500e+06
+  145   146     2    0.1530  7.1500e+06
+  145   147     2    0.1530  7.1500e+06
+  148   149     2    0.1230  1.6600e+07
+  148   150     2    0.1330  1.1800e+07
+  150   151     2    0.1000  1.8700e+07
+  150   152     2    0.1470  8.7100e+06
+  152   153     2    0.1530  7.1500e+06
+  152   156     2    0.1530  7.1500e+06
+  153   154     2    0.1530  7.1500e+06
+  153   155     2    0.1530  7.1500e+06
+  156   157     2    0.1230  1.6600e+07
+  156   158     2    0.1330  1.1800e+07
+  158   159     2    0.1000  1.8700e+07
+  158   160     2    0.1470  8.7100e+06
+  160   161     2    0.1530  7.1500e+06
+  160   162     2    0.1530  7.1500e+06
+  162   163     2    0.1230  1.6600e+07
+  162   164     2    0.1330  1.1800e+07
+  164   165     2    0.1000  1.8700e+07
+  164   166     2    0.1470  8.7100e+06
+  166   167     2    0.1530  7.1500e+06
+  166   171     2    0.1530  7.1500e+06
+  167   168     2    0.1530  7.1500e+06
+  168   169     2    0.1530  7.1500e+06
+  168   170     2    0.1530  7.1500e+06
+  171   172     2    0.1230  1.6600e+07
+  171   173     2    0.1330  1.1800e+07
+  173   174     2    0.1000  1.8700e+07
+  173   175     2    0.1470  8.7100e+06
+  175   176     2    0.1530  7.1500e+06
+  176   177     2    0.1230  1.6600e+07
+  176   178     2    0.1330  1.1800e+07
+  178   179     2    0.1000  1.8700e+07
+  178   180     2    0.1470  8.7100e+06
+  180   181     2    0.1530  7.1500e+06
+  180   185     2    0.1530  7.1500e+06
+  181   182     2    0.1530  7.1500e+06
+  181   183     2    0.1530  7.1500e+06
+  182   184     2    0.1530  7.1500e+06
+  185   186     2    0.1230  1.6600e+07
+  185   187     2    0.1330  1.1800e+07
+  187   188     2    0.1000  1.8700e+07
+  187   189     2    0.1470  8.7100e+06
+  189   190     2    0.1530  7.1500e+06
+  190   191     2    0.1230  1.6600e+07
+  190   192     2    0.1330  1.1800e+07
+  192   193     2    0.1000  1.8700e+07
+  192   194     2    0.1470  8.7100e+06
+  194   195     2    0.1530  7.1500e+06
+  194   199     2    0.1530  7.1500e+06
+  195   196     2    0.1530  7.1500e+06
+  196   197     2    0.1530  7.1500e+06
+  196   198     2    0.1530  7.1500e+06
+  199   200     2    0.1230  1.6600e+07
+  199   201     2    0.1330  1.1800e+07
+  201   202     2    0.1000  1.8700e+07
+  201   203     2    0.1470  8.7100e+06
+  203   204     2    0.1530  7.1500e+06
+  203   216     2    0.1530  7.1500e+06
+  204   205     2    0.1530  7.1500e+06
+  205   206     2    0.1390  1.0800e+07
+  205   208     2    0.1390  1.0800e+07
+  206   207     2    0.1090  1.2300e+07
+  206   210     2    0.1390  1.0800e+07
+  208   209     2    0.1090  1.2300e+07
+  208   212     2    0.1390  1.0800e+07
+  210   211     2    0.1090  1.2300e+07
+  210   214     2    0.1390  1.0800e+07
+  212   213     2    0.1090  1.2300e+07
+  212   214     2    0.1390  1.0800e+07
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+
+[ pairs ]
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+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1     3     2    109.50      380.00
+    2     1     4     2    109.50      380.00
+    2     1     5     2    109.50      425.00
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+   86    88    89     2    109.50      520.00
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+  118   117   122     2    109.50      520.00
+  117   118   119     2    111.00      530.00
+  118   119   120     2    111.00      530.00
+  118   119   121     2    111.00      530.00
+  120   119   121     2    111.00      530.00
+  117   122   123     2    121.00      685.00
+  117   122   124     2    115.00      610.00
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+  122   124   126     2    122.00      700.00
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+  160   162   163     2    121.00      685.00
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+  166   167   168     2    111.00      530.00
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+  185   187   189     2    122.00      700.00
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+  199   201   203     2    122.00      700.00
+  202   201   203     2    115.00      460.00
+  201   203   204     2    109.50      520.00
+  201   203   216     2    109.50      520.00
+  204   203   216     2    109.50      520.00
+  203   204   205     2    111.00      530.00
+  204   205   206     2    120.00      560.00
+  204   205   208     2    120.00      560.00
+  206   205   208     2    120.00      560.00
+  205   206   207     2    120.00      505.00
+  205   206   210     2    120.00      560.00
+  207   206   210     2    120.00      505.00
+  205   208   209     2    120.00      505.00
+  205   208   212     2    120.00      560.00
+  209   208   212     2    120.00      505.00
+  206   210   211     2    120.00      505.00
+  206   210   214     2    120.00      560.00
+  211   210   214     2    120.00      505.00
+  208   212   213     2    120.00      505.00
+  208   212   214     2    120.00      560.00
+  213   212   214     2    120.00      505.00
+  210   214   212     2    120.00      560.00
+  210   214   215     2    120.00      505.00
+  212   214   215     2    120.00      505.00
+  203   216   217     2    121.00      685.00
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+  217   216   218     2    124.00      730.00
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+  216   218   220     2    122.00      700.00
+  219   218   220     2    115.00      460.00
+  218   220   221     2    109.50      520.00
+  218   220   225     2    109.50      520.00
+  221   220   225     2    109.50      520.00
+  220   221   222     2    111.00      530.00
+  221   222   223     2    113.00      545.00
+  222   223   224     2    100.00      475.00
+  220   225   226     2    121.00      685.00
+  220   225   227     2    115.00      610.00
+  226   225   227     2    124.00      730.00
+  225   227   228     2    123.00      415.00
+  225   227   229     2    122.00      700.00
+  228   227   229     2    115.00      460.00
+  227   229   230     2    109.50      520.00
+  227   229   242     2    109.50      520.00
+  230   229   242     2    109.50      520.00
+  229   230   231     2    111.00      530.00
+  230   231   232     2    111.00      530.00
+  231   232   233     2    109.50      520.00
+  232   233   234     2    116.00      465.00
+  232   233   235     2    124.00      730.00
+  234   233   235     2    120.00      390.00
+  233   235   236     2    120.00      670.00
+  233   235   239     2    120.00      670.00
+  236   235   239     2    120.00      670.00
+  235   236   237     2    120.00      390.00
+  235   236   238     2    120.00      390.00
+  237   236   238     2    120.00      445.00
+  235   239   240     2    120.00      390.00
+  235   239   241     2    120.00      390.00
+  240   239   241     2    120.00      445.00
+  229   242   243     2    121.00      685.00
+  229   242   244     2    115.00      610.00
+  243   242   244     2    124.00      730.00
+  242   244   245     2    123.00      415.00
+  242   244   246     2    122.00      700.00
+  245   244   246     2    115.00      460.00
+  244   246   247     2    109.50      520.00
+  244   246   259     2    109.50      520.00
+  247   246   259     2    109.50      520.00
+  246   247   248     2    111.00      530.00
+  247   248   249     2    111.00      530.00
+  248   249   250     2    109.50      520.00
+  249   250   251     2    116.00      465.00
+  249   250   252     2    124.00      730.00
+  251   250   252     2    120.00      390.00
+  250   252   253     2    120.00      670.00
+  250   252   256     2    120.00      670.00
+  253   252   256     2    120.00      670.00
+  252   253   254     2    120.00      390.00
+  252   253   255     2    120.00      390.00
+  254   253   255     2    120.00      445.00
+  252   256   257     2    120.00      390.00
+  252   256   258     2    120.00      390.00
+  257   256   258     2    120.00      445.00
+  246   259   260     2    121.00      685.00
+  246   259   261     2    115.00      610.00
+  260   259   261     2    124.00      730.00
+  259   261   262     2    123.00      415.00
+  259   261   263     2    122.00      700.00
+  262   261   263     2    115.00      460.00
+  261   263   264     2    109.50      520.00
+  261   263   276     2    109.50      520.00
+  264   263   276     2    109.50      520.00
+  263   264   265     2    111.00      530.00
+  264   265   266     2    111.00      530.00
+  265   266   267     2    109.50      520.00
+  266   267   268     2    116.00      465.00
+  266   267   269     2    124.00      730.00
+  268   267   269     2    120.00      390.00
+  267   269   270     2    120.00      670.00
+  267   269   273     2    120.00      670.00
+  270   269   273     2    120.00      670.00
+  269   270   271     2    120.00      390.00
+  269   270   272     2    120.00      390.00
+  271   270   272     2    120.00      445.00
+  269   273   274     2    120.00      390.00
+  269   273   275     2    120.00      390.00
+  274   273   275     2    120.00      445.00
+  263   276   277     2    117.00      635.00
+  263   276   278     2    117.00      635.00
+  277   276   278     2    126.00      770.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    2     1     5    14     1    0.000       3.77          3
+    1     5     6     7     1    0.000       5.92          3
+    1     5    14    16     1    0.000        1.0          6
+    5     6     7     8     1    0.000       5.92          3
+    6     7     8     9     1    0.000       5.92          3
+    7     8     9    10     1    0.000       5.92          3
+    8     9    10    11     1    0.000       3.77          3
+    5    14    16    18     1    180.000       33.5          2
+   14    16    18    23     1    180.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   16    18    23    25     1    0.000        1.0          6
+   18    19    20    22     1    0.000       5.92          3
+   18    23    25    26     1    180.000       33.5          2
+   23    25    26    30     1    180.000        1.0          6
+   26    25    29    28     1    180.000        1.0          6
+   25    26    27    28     1    0.000       5.92          3
+   25    26    30    32     1    0.000        1.0          6
+   26    27    28    29     1    0.000       5.92          3
+   27    28    29    25     1    0.000       5.92          3
+   26    30    32    34     1    180.000       33.5          2
+   30    32    34    38     1    180.000        1.0          6
+   32    34    35    36     1    0.000       5.92          3
+   32    34    38    40     1    0.000        1.0          6
+   34    35    36    37     1    0.000       1.26          3
+   34    38    40    42     1    180.000       33.5          2
+   38    40    42    47     1    180.000        1.0          6
+   40    42    43    44     1    0.000       5.92          3
+   40    42    47    49     1    0.000        1.0          6
+   42    43    44    46     1    0.000       5.92          3
+   42    47    49    51     1    180.000       33.5          2
+   47    49    51    53     1    180.000        1.0          6
+   49    51    53    55     1    0.000        1.0          6
+   51    53    55    57     1    180.000       33.5          2
+   53    55    57    62     1    180.000        1.0          6
+   55    57    58    59     1    0.000       5.92          3
+   55    57    62    64     1    0.000        1.0          6
+   57    58    59    60     1    0.000       1.26          3
+   57    62    64    66     1    180.000       33.5          2
+   62    64    66    67     1    180.000        1.0          6
+   64    66    67    69     1    0.000        1.0          6
+   66    67    69    71     1    180.000       33.5          2
+   67    69    71    76     1    180.000        1.0          6
+   69    71    72    73     1    0.000       5.92          3
+   69    71    76    78     1    0.000        1.0          6
+   71    72    73    74     1    0.000       5.92          3
+   72    73    74    75     1    0.000       2.93          3
+   71    76    78    80     1    180.000       33.5          2
+   76    78    80    84     1    180.000        1.0          6
+   78    80    81    82     1    0.000       5.92          3
+   78    80    84    86     1    0.000        1.0          6
+   80    84    86    88     1    180.000       33.5          2
+   84    86    88    89     1    180.000        1.0          6
+   86    88    89    91     1    0.000        1.0          6
+   88    89    91    93     1    180.000       33.5          2
+   89    91    93    95     1    180.000        1.0          6
+   91    93    95    97     1    0.000        1.0          6
+   93    95    97    99     1    180.000       33.5          2
+   95    97    99   104     1    180.000        1.0          6
+   97    99   100   101     1    0.000       5.92          3
+   97    99   104   106     1    0.000        1.0          6
+   99   100   101   102     1    0.000       5.92          3
+   99   104   106   108     1    180.000       33.5          2
+  104   106   108   113     1    180.000        1.0          6
+  106   108   109   110     1    0.000       5.92          3
+  106   108   113   115     1    0.000        1.0          6
+  108   109   110   111     1    0.000       5.92          3
+  108   113   115   117     1    180.000       33.5          2
+  113   115   117   122     1    180.000        1.0          6
+  115   117   118   119     1    0.000       5.92          3
+  115   117   122   124     1    0.000        1.0          6
+  117   118   119   120     1    0.000       5.92          3
+  117   122   124   126     1    180.000       33.5          2
+  122   124   126   131     1    180.000        1.0          6
+  124   126   127   128     1    0.000       5.92          3
+  124   126   131   133     1    0.000        1.0          6
+  126   127   128   129     1    0.000       5.92          3
+  126   131   133   135     1    180.000       33.5          2
+  131   133   135   140     1    180.000        1.0          6
+  133   135   136   137     1    0.000       5.92          3
+  133   135   140   142     1    0.000        1.0          6
+  135   136   137   138     1    0.000       5.92          3
+  135   140   142   144     1    180.000       33.5          2
+  140   142   144   148     1    180.000        1.0          6
+  142   144   145   146     1    0.000       5.92          3
+  142   144   148   150     1    0.000        1.0          6
+  144   148   150   152     1    180.000       33.5          2
+  148   150   152   156     1    180.000        1.0          6
+  150   152   153   154     1    0.000       5.92          3
+  150   152   156   158     1    0.000        1.0          6
+  152   156   158   160     1    180.000       33.5          2
+  156   158   160   162     1    180.000        1.0          6
+  158   160   162   164     1    0.000        1.0          6
+  160   162   164   166     1    180.000       33.5          2
+  162   164   166   171     1    180.000        1.0          6
+  164   166   167   168     1    0.000       5.92          3
+  164   166   171   173     1    0.000        1.0          6
+  166   167   168   169     1    0.000       5.92          3
+  166   171   173   175     1    180.000       33.5          2
+  171   173   175   176     1    180.000        1.0          6
+  173   175   176   178     1    0.000        1.0          6
+  175   176   178   180     1    180.000       33.5          2
+  176   178   180   185     1    180.000        1.0          6
+  178   180   181   182     1    0.000       5.92          3
+  178   180   185   187     1    0.000        1.0          6
+  180   181   182   184     1    0.000       5.92          3
+  180   185   187   189     1    180.000       33.5          2
+  185   187   189   190     1    180.000        1.0          6
+  187   189   190   192     1    0.000        1.0          6
+  189   190   192   194     1    180.000       33.5          2
+  190   192   194   199     1    180.000        1.0          6
+  192   194   195   196     1    0.000       5.92          3
+  192   194   199   201     1    0.000        1.0          6
+  194   195   196   197     1    0.000       5.92          3
+  194   199   201   203     1    180.000       33.5          2
+  199   201   203   216     1    180.000        1.0          6
+  201   203   204   205     1    0.000       5.92          3
+  201   203   216   218     1    0.000        1.0          6
+  203   204   205   206     1    0.000        1.0          6
+  203   216   218   220     1    180.000       33.5          2
+  216   218   220   225     1    180.000        1.0          6
+  218   220   221   222     1    0.000       5.92          3
+  218   220   225   227     1    0.000        1.0          6
+  220   221   222   223     1    0.000       5.92          3
+  221   222   223   224     1    0.000       2.93          3
+  220   225   227   229     1    180.000       33.5          2
+  225   227   229   242     1    180.000        1.0          6
+  227   229   230   231     1    0.000       5.92          3
+  227   229   242   244     1    0.000        1.0          6
+  229   230   231   232     1    0.000       5.92          3
+  230   231   232   233     1    0.000       5.92          3
+  231   232   233   235     1    180.000        1.0          6
+  232   233   235   236     1    180.000       33.5          2
+  233   235   236   237     1    180.000       33.5          2
+  233   235   239   240     1    180.000       33.5          2
+  229   242   244   246     1    180.000       33.5          2
+  242   244   246   259     1    180.000        1.0          6
+  244   246   247   248     1    0.000       5.92          3
+  244   246   259   261     1    0.000        1.0          6
+  246   247   248   249     1    0.000       5.92          3
+  247   248   249   250     1    0.000       5.92          3
+  248   249   250   252     1    180.000        1.0          6
+  249   250   252   253     1    180.000       33.5          2
+  250   252   253   254     1    180.000       33.5          2
+  250   252   256   257     1    180.000       33.5          2
+  246   259   261   263     1    180.000       33.5          2
+  259   261   263   276     1    180.000        1.0          6
+  261   263   264   265     1    0.000       5.92          3
+  261   263   276   278     1    0.000        1.0          6
+  263   264   265   266     1    0.000       5.92          3
+  264   265   266   267     1    0.000       5.92          3
+  265   266   267   269     1    180.000        1.0          6
+  266   267   269   270     1    180.000       33.5          2
+  267   269   270   271     1    180.000       33.5          2
+  267   269   273   274     1    180.000       33.5          2
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    5     1    14     6     2    35.26439   334.84617
+   14     5    16    15     2    0.0   167.42309
+   16    14    18    17     2    0.0   167.42309
+   18    16    23    19     2    35.26439   334.84617
+   18    21    20    19     2    35.26439   334.84617
+   23    18    25    24     2    0.0   167.42309
+   25    23    26    29     2    0.0   167.42309
+   26    25    30    27     2    35.26439   334.84617
+   30    26    32    31     2    0.0   167.42309
+   32    30    34    33     2    0.0   167.42309
+   34    32    38    35     2    35.26439   334.84617
+   38    34    40    39     2    0.0   167.42309
+   40    38    42    41     2    0.0   167.42309
+   42    40    47    43     2    35.26439   334.84617
+   42    45    44    43     2    35.26439   334.84617
+   47    42    49    48     2    0.0   167.42309
+   49    47    51    50     2    0.0   167.42309
+   51    49    53    52     2    35.26439   334.84617
+   53    51    55    54     2    0.0   167.42309
+   55    53    57    56     2    0.0   167.42309
+   57    55    62    58     2    35.26439   334.84617
+   57    61    59    58     2    35.26439   334.84617
+   62    57    64    63     2    0.0   167.42309
+   64    62    66    65     2    0.0   167.42309
+   67    66    69    68     2    0.0   167.42309
+   69    67    71    70     2    0.0   167.42309
+   71    69    76    72     2    35.26439   334.84617
+   76    71    78    77     2    0.0   167.42309
+   78    76    80    79     2    0.0   167.42309
+   80    78    84    81     2    35.26439   334.84617
+   80    82    83    81     2    35.26439   334.84617
+   84    80    86    85     2    0.0   167.42309
+   86    84    88    87     2    0.0   167.42309
+   89    88    91    90     2    0.0   167.42309
+   91    89    93    92     2    0.0   167.42309
+   93    91    95    94     2    35.26439   334.84617
+   95    93    97    96     2    0.0   167.42309
+   97    95    99    98     2    0.0   167.42309
+   99    97   104   100     2    35.26439   334.84617
+  100   102   103   101     2    35.26439   334.84617
+  104    99   106   105     2    0.0   167.42309
+  106   104   108   107     2    0.0   167.42309
+  108   106   113   109     2    35.26439   334.84617
+  109   111   112   110     2    35.26439   334.84617
+  113   108   115   114     2    0.0   167.42309
+  115   113   117   116     2    0.0   167.42309
+  117   115   122   118     2    35.26439   334.84617
+  118   120   121   119     2    35.26439   334.84617
+  122   117   124   123     2    0.0   167.42309
+  124   122   126   125     2    0.0   167.42309
+  126   124   131   127     2    35.26439   334.84617
+  127   129   130   128     2    35.26439   334.84617
+  131   126   133   132     2    0.0   167.42309
+  133   131   135   134     2    0.0   167.42309
+  135   133   140   136     2    35.26439   334.84617
+  136   138   139   137     2    35.26439   334.84617
+  140   135   142   141     2    0.0   167.42309
+  142   140   144   143     2    0.0   167.42309
+  144   142   148   145     2    35.26439   334.84617
+  144   146   147   145     2    35.26439   334.84617
+  148   144   150   149     2    0.0   167.42309
+  150   148   152   151     2    0.0   167.42309
+  152   150   156   153     2    35.26439   334.84617
+  152   154   155   153     2    35.26439   334.84617
+  156   152   158   157     2    0.0   167.42309
+  158   156   160   159     2    0.0   167.42309
+  160   158   162   161     2    35.26439   334.84617
+  162   160   164   163     2    0.0   167.42309
+  164   162   166   165     2    0.0   167.42309
+  166   164   171   167     2    35.26439   334.84617
+  167   169   170   168     2    35.26439   334.84617
+  171   166   173   172     2    0.0   167.42309
+  173   171   175   174     2    0.0   167.42309
+  176   175   178   177     2    0.0   167.42309
+  178   176   180   179     2    0.0   167.42309
+  180   178   185   181     2    35.26439   334.84617
+  180   183   182   181     2    35.26439   334.84617
+  185   180   187   186     2    0.0   167.42309
+  187   185   189   188     2    0.0   167.42309
+  190   189   192   191     2    0.0   167.42309
+  192   190   194   193     2    0.0   167.42309
+  194   192   199   195     2    35.26439   334.84617
+  195   197   198   196     2    35.26439   334.84617
+  199   194   201   200     2    0.0   167.42309
+  201   199   203   202     2    0.0   167.42309
+  203   201   216   204     2    35.26439   334.84617
+  204   208   206   205     2    0.0   167.42309
+  205   206   210   214     2    0.0   167.42309
+  205   208   212   214     2    0.0   167.42309
+  206   205   210   207     2    0.0   167.42309
+  206   205   208   212     2    0.0   167.42309
+  206   210   214   212     2    0.0   167.42309
+  208   205   212   209     2    0.0   167.42309
+  208   205   206   210     2    0.0   167.42309
+  208   212   214   210     2    0.0   167.42309
+  210   214   206   211     2    0.0   167.42309
+  212   214   208   213     2    0.0   167.42309
+  214   210   212   215     2    0.0   167.42309
+  216   203   218   217     2    0.0   167.42309
+  218   216   220   219     2    0.0   167.42309
+  220   218   225   221     2    35.26439   334.84617
+  225   220   227   226     2    0.0   167.42309
+  227   225   229   228     2    0.0   167.42309
+  229   227   242   230     2    35.26439   334.84617
+  233   232   235   234     2    0.0   167.42309
+  233   239   236   235     2    0.0   167.42309
+  235   238   237   236     2    0.0   167.42309
+  235   241   240   239     2    0.0   167.42309
+  242   229   244   243     2    0.0   167.42309
+  244   242   246   245     2    0.0   167.42309
+  246   244   259   247     2    35.26439   334.84617
+  250   249   252   251     2    0.0   167.42309
+  250   256   253   252     2    0.0   167.42309
+  252   255   254   253     2    0.0   167.42309
+  252   258   257   256     2    0.0   167.42309
+  259   246   261   260     2    0.0   167.42309
+  261   259   263   262     2    0.0   167.42309
+  263   261   276   264     2    35.26439   334.84617
+  267   266   269   268     2    0.0   167.42309
+  267   273   270   269     2    0.0   167.42309
+  269   272   271   270     2    0.0   167.42309
+  269   275   274   273     2    0.0   167.42309
+  276   263   278   277     2    0.0   167.42309
+
+; Include Position restraint file
+; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000
+
+[ position_restraints ]
+;  i funct       fcx        fcy        fcz
+   66    1       400        400          0
+   88    1       400        400          0
+   220   1       400        400          0
+
+;
+;	File 'protein_Protein_chain_B.itp' was generated
+;	By user: linc2910 (12395)
+;	On host: indy
+;	At date: Wed Jan 14 16:59:50 2015
+;
+;	This is a include topology file
+;
+;	It was generated using program:
+;	pdb2gmx - VERSION 4.6.2
+;
+;	Command line was:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc 
+;
+;	Force field data was read from:
+;	/sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top
+;
+;	Note:
+;	This might be a non-standard force field location. When you use this topology, the
+;	force field must either be present in the current directory, or the location
+;	specified in the GMXLIB path variable or with the 'include' mdp file option.
+;
+
+[ moleculetype ]
+; Name            nrexcl
+Protein_chain_B     3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue  31 LYS rtp LYSH q +2.0
+     1         NL_     31    LYS      N      1      0.129    14.0067   ; qtot 0.129
+     2          H_     31    LYS     H1      1      0.248      1.008   ; qtot 0.377
+     3          H_     31    LYS     H2      1      0.248      1.008   ; qtot 0.625
+     4          H_     31    LYS     H3      1      0.248      1.008   ; qtot 0.873
+     5        CH1_     31    LYS     CA      2      0.127     13.019   ; qtot 1
+     6        CH2_     31    LYS     CB      2          0     14.027   ; qtot 1
+     7        CH2_     31    LYS     CG      3          0     14.027   ; qtot 1
+     8        CH2_     31    LYS     CD      3          0     14.027   ; qtot 1
+     9        CH2_     31    LYS     CE      4      0.127     14.027   ; qtot 1.127
+    10         NL_     31    LYS     NZ      4      0.129    14.0067   ; qtot 1.256
+    11          H_     31    LYS    HZ1      4      0.248      1.008   ; qtot 1.504
+    12          H_     31    LYS    HZ2      4      0.248      1.008   ; qtot 1.752
+    13          H_     31    LYS    HZ3      4      0.248      1.008   ; qtot 2
+    14          C_     31    LYS      C      5       0.45     12.011   ; qtot 2.45
+    15          O_     31    LYS      O      5      -0.45    15.9994   ; qtot 2
+; residue  32 ILE_ rtp ILE  q  0.0
+    16          N_     32    ILE      N      6      -0.31    14.0067   ; qtot 1.69
+    17          H_     32    ILE      H      6       0.31      1.008   ; qtot 2
+    18        CH1_     32    ILE     CA      7          0     13.019   ; qtot 2
+    19        CH1_     32    ILE     CB      8          0     13.019   ; qtot 2
+    20        CH2_     32    ILE    CG1      8          0     14.027   ; qtot 2
+    21        CH3_     32    ILE    CG2      8          0     15.035   ; qtot 2
+    22        CH3_     32    ILE     CD      8          0     15.035   ; qtot 2
+    23          C_     32    ILE      C      9       0.45     12.011   ; qtot 2.45
+    24          O_     32    ILE      O      9      -0.45    15.9994   ; qtot 2
+; residue  33 PRO_ rtp PRO  q  0.0
+    25          N_     33    PRO      N     10          0    14.0067   ; qtot 2
+    26        CH1_     33    PRO     CA     11          0     13.019   ; qtot 2
+    27       CH2r_     33    PRO     CB     11          0     14.027   ; qtot 2
+    28       CH2r_     33    PRO     CG     12          0     14.027   ; qtot 2
+    29       CH2r_     33    PRO     CD     12          0     14.027   ; qtot 2
+    30          C_     33    PRO      C     13       0.45     12.011   ; qtot 2.45
+    31          O_     33    PRO      O     13      -0.45    15.9994   ; qtot 2
+; residue  34 SER_ rtp SER  q  0.0
+    32          N_     34    SER      N     14      -0.31    14.0067   ; qtot 1.69
+    33          H_     34    SER      H     14       0.31      1.008   ; qtot 2
+    34        CH1_     34    SER     CA     15          0     13.019   ; qtot 2
+    35        CH2_     34    SER     CB     16      0.266     14.027   ; qtot 2.266
+    36         OA_     34    SER     OG     16     -0.674    15.9994   ; qtot 1.592
+    37          H_     34    SER     HG     16      0.408      1.008   ; qtot 2
+    38          C_     34    SER      C     17       0.45     12.011   ; qtot 2.45
+    39          O_     34    SER      O     17      -0.45    15.9994   ; qtot 2
+; residue  35 ILE_ rtp ILE  q  0.0
+    40          N_     35    ILE      N     18      -0.31    14.0067   ; qtot 1.69
+    41          H_     35    ILE      H     18       0.31      1.008   ; qtot 2
+    42        CH1_     35    ILE     CA     19          0     13.019   ; qtot 2
+    43        CH1_     35    ILE     CB     20          0     13.019   ; qtot 2
+    44        CH2_     35    ILE    CG1     20          0     14.027   ; qtot 2
+    45        CH3_     35    ILE    CG2     20          0     15.035   ; qtot 2
+    46        CH3_     35    ILE     CD     20          0     15.035   ; qtot 2
+    47          C_     35    ILE      C     21       0.45     12.011   ; qtot 2.45
+    48          O_     35    ILE      O     21      -0.45    15.9994   ; qtot 2
+; residue  36 ALA_ rtp ALA  q  0.0
+    49          N_     36    ALA      N     22      -0.31    14.0067   ; qtot 1.69
+    50          H_     36    ALA      H     22       0.31      1.008   ; qtot 2
+    51        CH1_     36    ALA     CA     23          0     13.019   ; qtot 2
+    52        CH3_     36    ALA     CB     23          0     15.035   ; qtot 2
+    53          C_     36    ALA      C     24       0.45     12.011   ; qtot 2.45
+    54          O_     36    ALA      O     24      -0.45    15.9994   ; qtot 2
+; residue  37 THR_ rtp THR  q  0.0
+    55          N_     37    THR      N     25      -0.31    14.0067   ; qtot 1.69
+    56          H_     37    THR      H     25       0.31      1.008   ; qtot 2
+    57        CH1_     37    THR     CA     26          0     13.019   ; qtot 2
+    58        CH1_     37    THR     CB     27      0.266     13.019   ; qtot 2.266
+    59         OA_     37    THR    OG1     27     -0.674    15.9994   ; qtot 1.592
+    60          H_     37    THR    HG1     27      0.408      1.008   ; qtot 2
+    61        CH3_     37    THR    CG2     28          0     15.035   ; qtot 2
+    62          C_     37    THR      C     29       0.45     12.011   ; qtot 2.45
+    63          O_     37    THR      O     29      -0.45    15.9994   ; qtot 2
+; residue  38 GLY_ rtp GLY  q  0.0
+    64          N_     38    GLY      N     30      -0.31    14.0067   ; qtot 1.69
+    65          H_     38    GLY      H     30       0.31      1.008   ; qtot 2
+    66        CH2_     38    GLY     CA     31          0     14.027   ; qtot 2
+    67          C_     38    GLY      C     32       0.45     12.011   ; qtot 2.45
+    68          O_     38    GLY      O     32      -0.45    15.9994   ; qtot 2
+; residue  39 MET_ rtp MET  q  0.0
+    69          N_     39    MET      N     33      -0.31    14.0067   ; qtot 1.69
+    70          H_     39    MET      H     33       0.31      1.008   ; qtot 2
+    71        CH1_     39    MET     CA     34          0     13.019   ; qtot 2
+    72        CH2_     39    MET     CB     34          0     14.027   ; qtot 2
+    73        CH2_     39    MET     CG     35      0.241     14.027   ; qtot 2.241
+    74          S_     39    MET     SD     35     -0.482      32.06   ; qtot 1.759
+    75        CH3_     39    MET     CE     35      0.241     15.035   ; qtot 2
+    76          C_     39    MET      C     36       0.45     12.011   ; qtot 2.45
+    77          O_     39    MET      O     36      -0.45    15.9994   ; qtot 2
+; residue  40 VAL_ rtp VAL  q  0.0
+    78          N_     40    VAL      N     37      -0.31    14.0067   ; qtot 1.69
+    79          H_     40    VAL      H     37       0.31      1.008   ; qtot 2
+    80        CH1_     40    VAL     CA     38          0     13.019   ; qtot 2
+    81        CH1_     40    VAL     CB     38          0     13.019   ; qtot 2
+    82        CH3_     40    VAL    CG1     38          0     15.035   ; qtot 2
+    83        CH3_     40    VAL    CG2     38          0     15.035   ; qtot 2
+    84          C_     40    VAL      C     39       0.45     12.011   ; qtot 2.45
+    85          O_     40    VAL      O     39      -0.45    15.9994   ; qtot 2
+; residue  41 GLY_ rtp GLY  q  0.0
+    86          N_     41    GLY      N     40      -0.31    14.0067   ; qtot 1.69
+    87          H_     41    GLY      H     40       0.31      1.008   ; qtot 2
+    88        CH2_     41    GLY     CA     41          0     14.027   ; qtot 2
+    89          C_     41    GLY      C     42       0.45     12.011   ; qtot 2.45
+    90          O_     41    GLY      O     42      -0.45    15.9994   ; qtot 2
+; residue  42 ALA_ rtp ALA  q  0.0
+    91          N_     42    ALA      N     43      -0.31    14.0067   ; qtot 1.69
+    92          H_     42    ALA      H     43       0.31      1.008   ; qtot 2
+    93        CH1_     42    ALA     CA     44          0     13.019   ; qtot 2
+    94        CH3_     42    ALA     CB     44          0     15.035   ; qtot 2
+    95          C_     42    ALA      C     45       0.45     12.011   ; qtot 2.45
+    96          O_     42    ALA      O     45      -0.45    15.9994   ; qtot 2
+; residue  43 LEU_ rtp LEU  q  0.0
+    97          N_     43    LEU      N     46      -0.31    14.0067   ; qtot 1.69
+    98          H_     43    LEU      H     46       0.31      1.008   ; qtot 2
+    99        CH1_     43    LEU     CA     47          0     13.019   ; qtot 2
+   100        CH2_     43    LEU     CB     47          0     14.027   ; qtot 2
+   101        CH1_     43    LEU     CG     48          0     13.019   ; qtot 2
+   102        CH3_     43    LEU    CD1     48          0     15.035   ; qtot 2
+   103        CH3_     43    LEU    CD2     48          0     15.035   ; qtot 2
+   104          C_     43    LEU      C     49       0.45     12.011   ; qtot 2.45
+   105          O_     43    LEU      O     49      -0.45    15.9994   ; qtot 2
+; residue  44 LEU_ rtp LEU  q  0.0
+   106          N_     44    LEU      N     50      -0.31    14.0067   ; qtot 1.69
+   107          H_     44    LEU      H     50       0.31      1.008   ; qtot 2
+   108        CH1_     44    LEU     CA     51          0     13.019   ; qtot 2
+   109        CH2_     44    LEU     CB     51          0     14.027   ; qtot 2
+   110        CH1_     44    LEU     CG     52          0     13.019   ; qtot 2
+   111        CH3_     44    LEU    CD1     52          0     15.035   ; qtot 2
+   112        CH3_     44    LEU    CD2     52          0     15.035   ; qtot 2
+   113          C_     44    LEU      C     53       0.45     12.011   ; qtot 2.45
+   114          O_     44    LEU      O     53      -0.45    15.9994   ; qtot 2
+; residue  45 LEU_ rtp LEU  q  0.0
+   115          N_     45    LEU      N     54      -0.31    14.0067   ; qtot 1.69
+   116          H_     45    LEU      H     54       0.31      1.008   ; qtot 2
+   117        CH1_     45    LEU     CA     55          0     13.019   ; qtot 2
+   118        CH2_     45    LEU     CB     55          0     14.027   ; qtot 2
+   119        CH1_     45    LEU     CG     56          0     13.019   ; qtot 2
+   120        CH3_     45    LEU    CD1     56          0     15.035   ; qtot 2
+   121        CH3_     45    LEU    CD2     56          0     15.035   ; qtot 2
+   122          C_     45    LEU      C     57       0.45     12.011   ; qtot 2.45
+   123          O_     45    LEU      O     57      -0.45    15.9994   ; qtot 2
+; residue  46 LEU_ rtp LEU  q  0.0
+   124          N_     46    LEU      N     58      -0.31    14.0067   ; qtot 1.69
+   125          H_     46    LEU      H     58       0.31      1.008   ; qtot 2
+   126        CH1_     46    LEU     CA     59          0     13.019   ; qtot 2
+   127        CH2_     46    LEU     CB     59          0     14.027   ; qtot 2
+   128        CH1_     46    LEU     CG     60          0     13.019   ; qtot 2
+   129        CH3_     46    LEU    CD1     60          0     15.035   ; qtot 2
+   130        CH3_     46    LEU    CD2     60          0     15.035   ; qtot 2
+   131          C_     46    LEU      C     61       0.45     12.011   ; qtot 2.45
+   132          O_     46    LEU      O     61      -0.45    15.9994   ; qtot 2
+; residue  47 LEU_ rtp LEU  q  0.0
+   133          N_     47    LEU      N     62      -0.31    14.0067   ; qtot 1.69
+   134          H_     47    LEU      H     62       0.31      1.008   ; qtot 2
+   135        CH1_     47    LEU     CA     63          0     13.019   ; qtot 2
+   136        CH2_     47    LEU     CB     63          0     14.027   ; qtot 2
+   137        CH1_     47    LEU     CG     64          0     13.019   ; qtot 2
+   138        CH3_     47    LEU    CD1     64          0     15.035   ; qtot 2
+   139        CH3_     47    LEU    CD2     64          0     15.035   ; qtot 2
+   140          C_     47    LEU      C     65       0.45     12.011   ; qtot 2.45
+   141          O_     47    LEU      O     65      -0.45    15.9994   ; qtot 2
+; residue  48 VAL_ rtp VAL  q  0.0
+   142          N_     48    VAL      N     66      -0.31    14.0067   ; qtot 1.69
+   143          H_     48    VAL      H     66       0.31      1.008   ; qtot 2
+   144        CH1_     48    VAL     CA     67          0     13.019   ; qtot 2
+   145        CH1_     48    VAL     CB     67          0     13.019   ; qtot 2
+   146        CH3_     48    VAL    CG1     67          0     15.035   ; qtot 2
+   147        CH3_     48    VAL    CG2     67          0     15.035   ; qtot 2
+   148          C_     48    VAL      C     68       0.45     12.011   ; qtot 2.45
+   149          O_     48    VAL      O     68      -0.45    15.9994   ; qtot 2
+; residue  49 VAL_ rtp VAL  q  0.0
+   150          N_     49    VAL      N     69      -0.31    14.0067   ; qtot 1.69
+   151          H_     49    VAL      H     69       0.31      1.008   ; qtot 2
+   152        CH1_     49    VAL     CA     70          0     13.019   ; qtot 2
+   153        CH1_     49    VAL     CB     70          0     13.019   ; qtot 2
+   154        CH3_     49    VAL    CG1     70          0     15.035   ; qtot 2
+   155        CH3_     49    VAL    CG2     70          0     15.035   ; qtot 2
+   156          C_     49    VAL      C     71       0.45     12.011   ; qtot 2.45
+   157          O_     49    VAL      O     71      -0.45    15.9994   ; qtot 2
+; residue  50 ALA_ rtp ALA  q  0.0
+   158          N_     50    ALA      N     72      -0.31    14.0067   ; qtot 1.69
+   159          H_     50    ALA      H     72       0.31      1.008   ; qtot 2
+   160        CH1_     50    ALA     CA     73          0     13.019   ; qtot 2
+   161        CH3_     50    ALA     CB     73          0     15.035   ; qtot 2
+   162          C_     50    ALA      C     74       0.45     12.011   ; qtot 2.45
+   163          O_     50    ALA      O     74      -0.45    15.9994   ; qtot 2
+; residue  51 LEU_ rtp LEU  q  0.0
+   164          N_     51    LEU      N     75      -0.31    14.0067   ; qtot 1.69
+   165          H_     51    LEU      H     75       0.31      1.008   ; qtot 2
+   166        CH1_     51    LEU     CA     76          0     13.019   ; qtot 2
+   167        CH2_     51    LEU     CB     76          0     14.027   ; qtot 2
+   168        CH1_     51    LEU     CG     77          0     13.019   ; qtot 2
+   169        CH3_     51    LEU    CD1     77          0     15.035   ; qtot 2
+   170        CH3_     51    LEU    CD2     77          0     15.035   ; qtot 2
+   171          C_     51    LEU      C     78       0.45     12.011   ; qtot 2.45
+   172          O_     51    LEU      O     78      -0.45    15.9994   ; qtot 2
+; residue  52 GLY_ rtp GLY  q  0.0
+   173          N_     52    GLY      N     79      -0.31    14.0067   ; qtot 1.69
+   174          H_     52    GLY      H     79       0.31      1.008   ; qtot 2
+   175        CH2_     52    GLY     CA     80          0     14.027   ; qtot 2
+   176          C_     52    GLY      C     81       0.45     12.011   ; qtot 2.45
+   177          O_     52    GLY      O     81      -0.45    15.9994   ; qtot 2
+; residue  53 ILE_ rtp ILE  q  0.0
+   178          N_     53    ILE      N     82      -0.31    14.0067   ; qtot 1.69
+   179          H_     53    ILE      H     82       0.31      1.008   ; qtot 2
+   180        CH1_     53    ILE     CA     83          0     13.019   ; qtot 2
+   181        CH1_     53    ILE     CB     84          0     13.019   ; qtot 2
+   182        CH2_     53    ILE    CG1     84          0     14.027   ; qtot 2
+   183        CH3_     53    ILE    CG2     84          0     15.035   ; qtot 2
+   184        CH3_     53    ILE     CD     84          0     15.035   ; qtot 2
+   185          C_     53    ILE      C     85       0.45     12.011   ; qtot 2.45
+   186          O_     53    ILE      O     85      -0.45    15.9994   ; qtot 2
+; residue  54 GLY_ rtp GLY  q  0.0
+   187          N_     54    GLY      N     86      -0.31    14.0067   ; qtot 1.69
+   188          H_     54    GLY      H     86       0.31      1.008   ; qtot 2
+   189        CH2_     54    GLY     CA     87          0     14.027   ; qtot 2
+   190          C_     54    GLY      C     88       0.45     12.011   ; qtot 2.45
+   191          O_     54    GLY      O     88      -0.45    15.9994   ; qtot 2
+; residue  55 LEU_ rtp LEU  q  0.0
+   192          N_     55    LEU      N     89      -0.31    14.0067   ; qtot 1.69
+   193          H_     55    LEU      H     89       0.31      1.008   ; qtot 2
+   194        CH1_     55    LEU     CA     90          0     13.019   ; qtot 2
+   195        CH2_     55    LEU     CB     90          0     14.027   ; qtot 2
+   196        CH1_     55    LEU     CG     91          0     13.019   ; qtot 2
+   197        CH3_     55    LEU    CD1     91          0     15.035   ; qtot 2
+   198        CH3_     55    LEU    CD2     91          0     15.035   ; qtot 2
+   199          C_     55    LEU      C     92       0.45     12.011   ; qtot 2.45
+   200          O_     55    LEU      O     92      -0.45    15.9994   ; qtot 2
+; residue  56 PHE_ rtp PHE  q  0.0
+   201          N_     56    PHE      N     93      -0.31    14.0067   ; qtot 1.69
+   202          H_     56    PHE      H     93       0.31      1.008   ; qtot 2
+   203        CH1_     56    PHE     CA     94          0     13.019   ; qtot 2
+   204        CH2_     56    PHE     CB     94          0     14.027   ; qtot 2
+   205          C_     56    PHE     CG     94          0     12.011   ; qtot 2
+   206          C_     56    PHE    CD1     95      -0.14     12.011   ; qtot 1.86
+   207         HC_     56    PHE    HD1     95       0.14      1.008   ; qtot 2
+   208          C_     56    PHE    CD2     96      -0.14     12.011   ; qtot 1.86
+   209         HC_     56    PHE    HD2     96       0.14      1.008   ; qtot 2
+   210          C_     56    PHE    CE1     97      -0.14     12.011   ; qtot 1.86
+   211         HC_     56    PHE    HE1     97       0.14      1.008   ; qtot 2
+   212          C_     56    PHE    CE2     98      -0.14     12.011   ; qtot 1.86
+   213         HC_     56    PHE    HE2     98       0.14      1.008   ; qtot 2
+   214          C_     56    PHE     CZ     99      -0.14     12.011   ; qtot 1.86
+   215         HC_     56    PHE     HZ     99       0.14      1.008   ; qtot 2
+   216          C_     56    PHE      C    100       0.45     12.011   ; qtot 2.45
+   217          O_     56    PHE      O    100      -0.45    15.9994   ; qtot 2
+; residue  57 MET_ rtp MET  q  0.0
+   218          N_     57    MET      N    101      -0.31    14.0067   ; qtot 1.69
+   219          H_     57    MET      H    101       0.31      1.008   ; qtot 2
+   220        CH1_     57    MET     CA    102          0     13.019   ; qtot 2
+   221        CH2_     57    MET     CB    102          0     14.027   ; qtot 2
+   222        CH2_     57    MET     CG    103      0.241     14.027   ; qtot 2.241
+   223          S_     57    MET     SD    103     -0.482      32.06   ; qtot 1.759
+   224        CH3_     57    MET     CE    103      0.241     15.035   ; qtot 2
+   225          C_     57    MET      C    104       0.45     12.011   ; qtot 2.45
+   226          O_     57    MET      O    104      -0.45    15.9994   ; qtot 2
+; residue  58 ARG_ rtp ARG  q +1.0
+   227          N_     58    ARG      N    105      -0.31    14.0067   ; qtot 1.69
+   228          H_     58    ARG      H    105       0.31      1.008   ; qtot 2
+   229        CH1_     58    ARG     CA    106          0     13.019   ; qtot 2
+   230        CH2_     58    ARG     CB    106          0     14.027   ; qtot 2
+   231        CH2_     58    ARG     CG    106          0     14.027   ; qtot 2
+   232        CH2_     58    ARG     CD    107       0.09     14.027   ; qtot 2.09
+   233         NE_     58    ARG     NE    107      -0.11    14.0067   ; qtot 1.98
+   234          H_     58    ARG     HE    107       0.24      1.008   ; qtot 2.22
+   235          C_     58    ARG     CZ    107       0.34     12.011   ; qtot 2.56
+   236         NZ_     58    ARG    NH1    107      -0.26    14.0067   ; qtot 2.3
+   237          H_     58    ARG   HH11    107       0.24      1.008   ; qtot 2.54
+   238          H_     58    ARG   HH12    107       0.24      1.008   ; qtot 2.78
+   239         NZ_     58    ARG    NH2    107      -0.26    14.0067   ; qtot 2.52
+   240          H_     58    ARG   HH21    107       0.24      1.008   ; qtot 2.76
+   241          H_     58    ARG   HH22    107       0.24      1.008   ; qtot 3
+   242          C_     58    ARG      C    108       0.45     12.011   ; qtot 3.45
+   243          O_     58    ARG      O    108      -0.45    15.9994   ; qtot 3
+; residue  59 ARG_ rtp ARG  q +1.0
+   244          N_     59    ARG      N    109      -0.31    14.0067   ; qtot 2.69
+   245          H_     59    ARG      H    109       0.31      1.008   ; qtot 3
+   246        CH1_     59    ARG     CA    110          0     13.019   ; qtot 3
+   247        CH2_     59    ARG     CB    110          0     14.027   ; qtot 3
+   248        CH2_     59    ARG     CG    110          0     14.027   ; qtot 3
+   249        CH2_     59    ARG     CD    111       0.09     14.027   ; qtot 3.09
+   250         NE_     59    ARG     NE    111      -0.11    14.0067   ; qtot 2.98
+   251          H_     59    ARG     HE    111       0.24      1.008   ; qtot 3.22
+   252          C_     59    ARG     CZ    111       0.34     12.011   ; qtot 3.56
+   253         NZ_     59    ARG    NH1    111      -0.26    14.0067   ; qtot 3.3
+   254          H_     59    ARG   HH11    111       0.24      1.008   ; qtot 3.54
+   255          H_     59    ARG   HH12    111       0.24      1.008   ; qtot 3.78
+   256         NZ_     59    ARG    NH2    111      -0.26    14.0067   ; qtot 3.52
+   257          H_     59    ARG   HH21    111       0.24      1.008   ; qtot 3.76
+   258          H_     59    ARG   HH22    111       0.24      1.008   ; qtot 4
+   259          C_     59    ARG      C    112       0.45     12.011   ; qtot 4.45
+   260          O_     59    ARG      O    112      -0.45    15.9994   ; qtot 4
+; residue  60 ARG_ rtp ARG  q  0.0
+   261          N_     60    ARG      N    113      -0.31    14.0067   ; qtot 3.69
+   262          H_     60    ARG      H    113       0.31      1.008   ; qtot 4
+   263        CH1_     60    ARG     CA    114          0     13.019   ; qtot 4
+   264        CH2_     60    ARG     CB    114          0     14.027   ; qtot 4
+   265        CH2_     60    ARG     CG    114          0     14.027   ; qtot 4
+   266        CH2_     60    ARG     CD    115       0.09     14.027   ; qtot 4.09
+   267         NE_     60    ARG     NE    115      -0.11    14.0067   ; qtot 3.98
+   268          H_     60    ARG     HE    115       0.24      1.008   ; qtot 4.22
+   269          C_     60    ARG     CZ    115       0.34     12.011   ; qtot 4.56
+   270         NZ_     60    ARG    NH1    115      -0.26    14.0067   ; qtot 4.3
+   271          H_     60    ARG   HH11    115       0.24      1.008   ; qtot 4.54
+   272          H_     60    ARG   HH12    115       0.24      1.008   ; qtot 4.78
+   273         NZ_     60    ARG    NH2    115      -0.26    14.0067   ; qtot 4.52
+   274          H_     60    ARG   HH21    115       0.24      1.008   ; qtot 4.76
+   275          H_     60    ARG   HH22    115       0.24      1.008   ; qtot 5
+   276          C_     60    ARG      C    116       0.27     12.011   ; qtot 5.27
+   277         OM_     60    ARG     O1    116     -0.635    15.9994   ; qtot 4.635
+   278         OM_     60    ARG     O2    116     -0.635    15.9994   ; qtot 4
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     2    0.1000  1.8700e+07
+    1     3     2    0.1000  1.8700e+07
+    1     4     2    0.1000  1.8700e+07
+    1     5     2    0.1470  8.7100e+06
+    5     6     2    0.1530  7.1500e+06
+    5    14     2    0.1530  7.1500e+06
+    6     7     2    0.1530  7.1500e+06
+    7     8     2    0.1530  7.1500e+06
+    8     9     2    0.1530  7.1500e+06
+    9    10     2    0.1470  8.7100e+06
+   10    11     2    0.1000  1.8700e+07
+   10    12     2    0.1000  1.8700e+07
+   10    13     2    0.1000  1.8700e+07
+   14    15     2    0.1230  1.6600e+07
+   14    16     2    0.1330  1.1800e+07
+   16    17     2    0.1000  1.8700e+07
+   16    18     2    0.1470  8.7100e+06
+   18    19     2    0.1530  7.1500e+06
+   18    23     2    0.1530  7.1500e+06
+   19    20     2    0.1530  7.1500e+06
+   19    21     2    0.1530  7.1500e+06
+   20    22     2    0.1530  7.1500e+06
+   23    24     2    0.1230  1.6600e+07
+   23    25     2    0.1330  1.1800e+07
+   25    26     2    0.1470  8.7100e+06
+   25    29     2    0.1470  8.7100e+06
+   26    27     2    0.1530  7.1500e+06
+   26    30     2    0.1530  7.1500e+06
+   27    28     2    0.1530  7.1500e+06
+   28    29     2    0.1530  7.1500e+06
+   30    31     2    0.1230  1.6600e+07
+   30    32     2    0.1330  1.1800e+07
+   32    33     2    0.1000  1.8700e+07
+   32    34     2    0.1470  8.7100e+06
+   34    35     2    0.1530  7.1500e+06
+   34    38     2    0.1530  7.1500e+06
+   35    36     2    0.1430  8.1800e+06
+   36    37     2    0.1000  1.5700e+07
+   38    39     2    0.1230  1.6600e+07
+   38    40     2    0.1330  1.1800e+07
+   40    41     2    0.1000  1.8700e+07
+   40    42     2    0.1470  8.7100e+06
+   42    43     2    0.1530  7.1500e+06
+   42    47     2    0.1530  7.1500e+06
+   43    44     2    0.1530  7.1500e+06
+   43    45     2    0.1530  7.1500e+06
+   44    46     2    0.1530  7.1500e+06
+   47    48     2    0.1230  1.6600e+07
+   47    49     2    0.1330  1.1800e+07
+   49    50     2    0.1000  1.8700e+07
+   49    51     2    0.1470  8.7100e+06
+   51    52     2    0.1530  7.1500e+06
+   51    53     2    0.1530  7.1500e+06
+   53    54     2    0.1230  1.6600e+07
+   53    55     2    0.1330  1.1800e+07
+   55    56     2    0.1000  1.8700e+07
+   55    57     2    0.1470  8.7100e+06
+   57    58     2    0.1530  7.1500e+06
+   57    62     2    0.1530  7.1500e+06
+   58    59     2    0.1430  8.1800e+06
+   58    61     2    0.1530  7.1500e+06
+   59    60     2    0.1000  1.5700e+07
+   62    63     2    0.1230  1.6600e+07
+   62    64     2    0.1330  1.1800e+07
+   64    65     2    0.1000  1.8700e+07
+   64    66     2    0.1470  8.7100e+06
+   66    67     2    0.1530  7.1500e+06
+   67    68     2    0.1230  1.6600e+07
+   67    69     2    0.1330  1.1800e+07
+   69    70     2    0.1000  1.8700e+07
+   69    71     2    0.1470  8.7100e+06
+   71    72     2    0.1530  7.1500e+06
+   71    76     2    0.1530  7.1500e+06
+   72    73     2    0.1530  7.1500e+06
+   73    74     2    0.1830  5.6200e+06
+   74    75     2    0.1780  5.9400e+06
+   76    77     2    0.1230  1.6600e+07
+   76    78     2    0.1330  1.1800e+07
+   78    79     2    0.1000  1.8700e+07
+   78    80     2    0.1470  8.7100e+06
+   80    81     2    0.1530  7.1500e+06
+   80    84     2    0.1530  7.1500e+06
+   81    82     2    0.1530  7.1500e+06
+   81    83     2    0.1530  7.1500e+06
+   84    85     2    0.1230  1.6600e+07
+   84    86     2    0.1330  1.1800e+07
+   86    87     2    0.1000  1.8700e+07
+   86    88     2    0.1470  8.7100e+06
+   88    89     2    0.1530  7.1500e+06
+   89    90     2    0.1230  1.6600e+07
+   89    91     2    0.1330  1.1800e+07
+   91    92     2    0.1000  1.8700e+07
+   91    93     2    0.1470  8.7100e+06
+   93    94     2    0.1530  7.1500e+06
+   93    95     2    0.1530  7.1500e+06
+   95    96     2    0.1230  1.6600e+07
+   95    97     2    0.1330  1.1800e+07
+   97    98     2    0.1000  1.8700e+07
+   97    99     2    0.1470  8.7100e+06
+   99   100     2    0.1530  7.1500e+06
+   99   104     2    0.1530  7.1500e+06
+  100   101     2    0.1530  7.1500e+06
+  101   102     2    0.1530  7.1500e+06
+  101   103     2    0.1530  7.1500e+06
+  104   105     2    0.1230  1.6600e+07
+  104   106     2    0.1330  1.1800e+07
+  106   107     2    0.1000  1.8700e+07
+  106   108     2    0.1470  8.7100e+06
+  108   109     2    0.1530  7.1500e+06
+  108   113     2    0.1530  7.1500e+06
+  109   110     2    0.1530  7.1500e+06
+  110   111     2    0.1530  7.1500e+06
+  110   112     2    0.1530  7.1500e+06
+  113   114     2    0.1230  1.6600e+07
+  113   115     2    0.1330  1.1800e+07
+  115   116     2    0.1000  1.8700e+07
+  115   117     2    0.1470  8.7100e+06
+  117   118     2    0.1530  7.1500e+06
+  117   122     2    0.1530  7.1500e+06
+  118   119     2    0.1530  7.1500e+06
+  119   120     2    0.1530  7.1500e+06
+  119   121     2    0.1530  7.1500e+06
+  122   123     2    0.1230  1.6600e+07
+  122   124     2    0.1330  1.1800e+07
+  124   125     2    0.1000  1.8700e+07
+  124   126     2    0.1470  8.7100e+06
+  126   127     2    0.1530  7.1500e+06
+  126   131     2    0.1530  7.1500e+06
+  127   128     2    0.1530  7.1500e+06
+  128   129     2    0.1530  7.1500e+06
+  128   130     2    0.1530  7.1500e+06
+  131   132     2    0.1230  1.6600e+07
+  131   133     2    0.1330  1.1800e+07
+  133   134     2    0.1000  1.8700e+07
+  133   135     2    0.1470  8.7100e+06
+  135   136     2    0.1530  7.1500e+06
+  135   140     2    0.1530  7.1500e+06
+  136   137     2    0.1530  7.1500e+06
+  137   138     2    0.1530  7.1500e+06
+  137   139     2    0.1530  7.1500e+06
+  140   141     2    0.1230  1.6600e+07
+  140   142     2    0.1330  1.1800e+07
+  142   143     2    0.1000  1.8700e+07
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+
+[ pairs ]
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+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    2     1     3     2    109.50      380.00
+    2     1     4     2    109.50      380.00
+    2     1     5     2    109.50      425.00
+    3     1     4     2    109.50      380.00
+    3     1     5     2    109.50      425.00
+    4     1     5     2    109.50      425.00
+    1     5     6     2    109.50      520.00
+    1     5    14     2    109.50      520.00
+    6     5    14     2    109.50      520.00
+    5     6     7     2    111.00      530.00
+    6     7     8     2    111.00      530.00
+    7     8     9     2    111.00      530.00
+    8     9    10     2    111.00      530.00
+    9    10    11     2    109.50      425.00
+    9    10    12     2    109.50      425.00
+    9    10    13     2    109.50      425.00
+   11    10    12     2    109.50      380.00
+   11    10    13     2    109.50      380.00
+   12    10    13     2    109.50      380.00
+    5    14    15     2    121.00      685.00
+    5    14    16     2    115.00      610.00
+   15    14    16     2    124.00      730.00
+   14    16    17     2    123.00      415.00
+   14    16    18     2    122.00      700.00
+   17    16    18     2    115.00      460.00
+   16    18    19     2    109.50      520.00
+   16    18    23     2    109.50      520.00
+   19    18    23     2    109.50      520.00
+   18    19    20     2    111.00      530.00
+   18    19    21     2    111.00      530.00
+   20    19    21     2    111.00      530.00
+   19    20    22     2    111.00      530.00
+   18    23    24     2    121.00      685.00
+   18    23    25     2    115.00      610.00
+   24    23    25     2    124.00      730.00
+   23    25    26     2    122.00      700.00
+   23    25    29     2    122.00      700.00
+   26    25    29     2    116.00      620.00
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+   27    26    30     2    109.50      520.00
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+  277   276   278     2    126.00      770.00
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
+    2     1     5    14     1    0.000       3.77          3
+    1     5     6     7     1    0.000       5.92          3
+    1     5    14    16     1    0.000        1.0          6
+    5     6     7     8     1    0.000       5.92          3
+    6     7     8     9     1    0.000       5.92          3
+    7     8     9    10     1    0.000       5.92          3
+    8     9    10    11     1    0.000       3.77          3
+    5    14    16    18     1    180.000       33.5          2
+   14    16    18    23     1    180.000        1.0          6
+   16    18    19    20     1    0.000       5.92          3
+   16    18    23    25     1    0.000        1.0          6
+   18    19    20    22     1    0.000       5.92          3
+   18    23    25    26     1    180.000       33.5          2
+   23    25    26    30     1    180.000        1.0          6
+   26    25    29    28     1    180.000        1.0          6
+   25    26    27    28     1    0.000       5.92          3
+   25    26    30    32     1    0.000        1.0          6
+   26    27    28    29     1    0.000       5.92          3
+   27    28    29    25     1    0.000       5.92          3
+   26    30    32    34     1    180.000       33.5          2
+   30    32    34    38     1    180.000        1.0          6
+   32    34    35    36     1    0.000       5.92          3
+   32    34    38    40     1    0.000        1.0          6
+   34    35    36    37     1    0.000       1.26          3
+   34    38    40    42     1    180.000       33.5          2
+   38    40    42    47     1    180.000        1.0          6
+   40    42    43    44     1    0.000       5.92          3
+   40    42    47    49     1    0.000        1.0          6
+   42    43    44    46     1    0.000       5.92          3
+   42    47    49    51     1    180.000       33.5          2
+   47    49    51    53     1    180.000        1.0          6
+   49    51    53    55     1    0.000        1.0          6
+   51    53    55    57     1    180.000       33.5          2
+   53    55    57    62     1    180.000        1.0          6
+   55    57    58    59     1    0.000       5.92          3
+   55    57    62    64     1    0.000        1.0          6
+   57    58    59    60     1    0.000       1.26          3
+   57    62    64    66     1    180.000       33.5          2
+   62    64    66    67     1    180.000        1.0          6
+   64    66    67    69     1    0.000        1.0          6
+   66    67    69    71     1    180.000       33.5          2
+   67    69    71    76     1    180.000        1.0          6
+   69    71    72    73     1    0.000       5.92          3
+   69    71    76    78     1    0.000        1.0          6
+   71    72    73    74     1    0.000       5.92          3
+   72    73    74    75     1    0.000       2.93          3
+   71    76    78    80     1    180.000       33.5          2
+   76    78    80    84     1    180.000        1.0          6
+   78    80    81    82     1    0.000       5.92          3
+   78    80    84    86     1    0.000        1.0          6
+   80    84    86    88     1    180.000       33.5          2
+   84    86    88    89     1    180.000        1.0          6
+   86    88    89    91     1    0.000        1.0          6
+   88    89    91    93     1    180.000       33.5          2
+   89    91    93    95     1    180.000        1.0          6
+   91    93    95    97     1    0.000        1.0          6
+   93    95    97    99     1    180.000       33.5          2
+   95    97    99   104     1    180.000        1.0          6
+   97    99   100   101     1    0.000       5.92          3
+   97    99   104   106     1    0.000        1.0          6
+   99   100   101   102     1    0.000       5.92          3
+   99   104   106   108     1    180.000       33.5          2
+  104   106   108   113     1    180.000        1.0          6
+  106   108   109   110     1    0.000       5.92          3
+  106   108   113   115     1    0.000        1.0          6
+  108   109   110   111     1    0.000       5.92          3
+  108   113   115   117     1    180.000       33.5          2
+  113   115   117   122     1    180.000        1.0          6
+  115   117   118   119     1    0.000       5.92          3
+  115   117   122   124     1    0.000        1.0          6
+  117   118   119   120     1    0.000       5.92          3
+  117   122   124   126     1    180.000       33.5          2
+  122   124   126   131     1    180.000        1.0          6
+  124   126   127   128     1    0.000       5.92          3
+  124   126   131   133     1    0.000        1.0          6
+  126   127   128   129     1    0.000       5.92          3
+  126   131   133   135     1    180.000       33.5          2
+  131   133   135   140     1    180.000        1.0          6
+  133   135   136   137     1    0.000       5.92          3
+  133   135   140   142     1    0.000        1.0          6
+  135   136   137   138     1    0.000       5.92          3
+  135   140   142   144     1    180.000       33.5          2
+  140   142   144   148     1    180.000        1.0          6
+  142   144   145   146     1    0.000       5.92          3
+  142   144   148   150     1    0.000        1.0          6
+  144   148   150   152     1    180.000       33.5          2
+  148   150   152   156     1    180.000        1.0          6
+  150   152   153   154     1    0.000       5.92          3
+  150   152   156   158     1    0.000        1.0          6
+  152   156   158   160     1    180.000       33.5          2
+  156   158   160   162     1    180.000        1.0          6
+  158   160   162   164     1    0.000        1.0          6
+  160   162   164   166     1    180.000       33.5          2
+  162   164   166   171     1    180.000        1.0          6
+  164   166   167   168     1    0.000       5.92          3
+  164   166   171   173     1    0.000        1.0          6
+  166   167   168   169     1    0.000       5.92          3
+  166   171   173   175     1    180.000       33.5          2
+  171   173   175   176     1    180.000        1.0          6
+  173   175   176   178     1    0.000        1.0          6
+  175   176   178   180     1    180.000       33.5          2
+  176   178   180   185     1    180.000        1.0          6
+  178   180   181   182     1    0.000       5.92          3
+  178   180   185   187     1    0.000        1.0          6
+  180   181   182   184     1    0.000       5.92          3
+  180   185   187   189     1    180.000       33.5          2
+  185   187   189   190     1    180.000        1.0          6
+  187   189   190   192     1    0.000        1.0          6
+  189   190   192   194     1    180.000       33.5          2
+  190   192   194   199     1    180.000        1.0          6
+  192   194   195   196     1    0.000       5.92          3
+  192   194   199   201     1    0.000        1.0          6
+  194   195   196   197     1    0.000       5.92          3
+  194   199   201   203     1    180.000       33.5          2
+  199   201   203   216     1    180.000        1.0          6
+  201   203   204   205     1    0.000       5.92          3
+  201   203   216   218     1    0.000        1.0          6
+  203   204   205   206     1    0.000        1.0          6
+  203   216   218   220     1    180.000       33.5          2
+  216   218   220   225     1    180.000        1.0          6
+  218   220   221   222     1    0.000       5.92          3
+  218   220   225   227     1    0.000        1.0          6
+  220   221   222   223     1    0.000       5.92          3
+  221   222   223   224     1    0.000       2.93          3
+  220   225   227   229     1    180.000       33.5          2
+  225   227   229   242     1    180.000        1.0          6
+  227   229   230   231     1    0.000       5.92          3
+  227   229   242   244     1    0.000        1.0          6
+  229   230   231   232     1    0.000       5.92          3
+  230   231   232   233     1    0.000       5.92          3
+  231   232   233   235     1    180.000        1.0          6
+  232   233   235   236     1    180.000       33.5          2
+  233   235   236   237     1    180.000       33.5          2
+  233   235   239   240     1    180.000       33.5          2
+  229   242   244   246     1    180.000       33.5          2
+  242   244   246   259     1    180.000        1.0          6
+  244   246   247   248     1    0.000       5.92          3
+  244   246   259   261     1    0.000        1.0          6
+  246   247   248   249     1    0.000       5.92          3
+  247   248   249   250     1    0.000       5.92          3
+  248   249   250   252     1    180.000        1.0          6
+  249   250   252   253     1    180.000       33.5          2
+  250   252   253   254     1    180.000       33.5          2
+  250   252   256   257     1    180.000       33.5          2
+  246   259   261   263     1    180.000       33.5          2
+  259   261   263   276     1    180.000        1.0          6
+  261   263   264   265     1    0.000       5.92          3
+  261   263   276   278     1    0.000        1.0          6
+  263   264   265   266     1    0.000       5.92          3
+  264   265   266   267     1    0.000       5.92          3
+  265   266   267   269     1    180.000        1.0          6
+  266   267   269   270     1    180.000       33.5          2
+  267   269   270   271     1    180.000       33.5          2
+  267   269   273   274     1    180.000       33.5          2
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    5     1    14     6     2    35.26439   334.84617
+   14     5    16    15     2    0.0   167.42309
+   16    14    18    17     2    0.0   167.42309
+   18    16    23    19     2    35.26439   334.84617
+   18    21    20    19     2    35.26439   334.84617
+   23    18    25    24     2    0.0   167.42309
+   25    23    26    29     2    0.0   167.42309
+   26    25    30    27     2    35.26439   334.84617
+   30    26    32    31     2    0.0   167.42309
+   32    30    34    33     2    0.0   167.42309
+   34    32    38    35     2    35.26439   334.84617
+   38    34    40    39     2    0.0   167.42309
+   40    38    42    41     2    0.0   167.42309
+   42    40    47    43     2    35.26439   334.84617
+   42    45    44    43     2    35.26439   334.84617
+   47    42    49    48     2    0.0   167.42309
+   49    47    51    50     2    0.0   167.42309
+   51    49    53    52     2    35.26439   334.84617
+   53    51    55    54     2    0.0   167.42309
+   55    53    57    56     2    0.0   167.42309
+   57    55    62    58     2    35.26439   334.84617
+   57    61    59    58     2    35.26439   334.84617
+   62    57    64    63     2    0.0   167.42309
+   64    62    66    65     2    0.0   167.42309
+   67    66    69    68     2    0.0   167.42309
+   69    67    71    70     2    0.0   167.42309
+   71    69    76    72     2    35.26439   334.84617
+   76    71    78    77     2    0.0   167.42309
+   78    76    80    79     2    0.0   167.42309
+   80    78    84    81     2    35.26439   334.84617
+   80    82    83    81     2    35.26439   334.84617
+   84    80    86    85     2    0.0   167.42309
+   86    84    88    87     2    0.0   167.42309
+   89    88    91    90     2    0.0   167.42309
+   91    89    93    92     2    0.0   167.42309
+   93    91    95    94     2    35.26439   334.84617
+   95    93    97    96     2    0.0   167.42309
+   97    95    99    98     2    0.0   167.42309
+   99    97   104   100     2    35.26439   334.84617
+  100   102   103   101     2    35.26439   334.84617
+  104    99   106   105     2    0.0   167.42309
+  106   104   108   107     2    0.0   167.42309
+  108   106   113   109     2    35.26439   334.84617
+  109   111   112   110     2    35.26439   334.84617
+  113   108   115   114     2    0.0   167.42309
+  115   113   117   116     2    0.0   167.42309
+  117   115   122   118     2    35.26439   334.84617
+  118   120   121   119     2    35.26439   334.84617
+  122   117   124   123     2    0.0   167.42309
+  124   122   126   125     2    0.0   167.42309
+  126   124   131   127     2    35.26439   334.84617
+  127   129   130   128     2    35.26439   334.84617
+  131   126   133   132     2    0.0   167.42309
+  133   131   135   134     2    0.0   167.42309
+  135   133   140   136     2    35.26439   334.84617
+  136   138   139   137     2    35.26439   334.84617
+  140   135   142   141     2    0.0   167.42309
+  142   140   144   143     2    0.0   167.42309
+  144   142   148   145     2    35.26439   334.84617
+  144   146   147   145     2    35.26439   334.84617
+  148   144   150   149     2    0.0   167.42309
+  150   148   152   151     2    0.0   167.42309
+  152   150   156   153     2    35.26439   334.84617
+  152   154   155   153     2    35.26439   334.84617
+  156   152   158   157     2    0.0   167.42309
+  158   156   160   159     2    0.0   167.42309
+  160   158   162   161     2    35.26439   334.84617
+  162   160   164   163     2    0.0   167.42309
+  164   162   166   165     2    0.0   167.42309
+  166   164   171   167     2    35.26439   334.84617
+  167   169   170   168     2    35.26439   334.84617
+  171   166   173   172     2    0.0   167.42309
+  173   171   175   174     2    0.0   167.42309
+  176   175   178   177     2    0.0   167.42309
+  178   176   180   179     2    0.0   167.42309
+  180   178   185   181     2    35.26439   334.84617
+  180   183   182   181     2    35.26439   334.84617
+  185   180   187   186     2    0.0   167.42309
+  187   185   189   188     2    0.0   167.42309
+  190   189   192   191     2    0.0   167.42309
+  192   190   194   193     2    0.0   167.42309
+  194   192   199   195     2    35.26439   334.84617
+  195   197   198   196     2    35.26439   334.84617
+  199   194   201   200     2    0.0   167.42309
+  201   199   203   202     2    0.0   167.42309
+  203   201   216   204     2    35.26439   334.84617
+  204   208   206   205     2    0.0   167.42309
+  205   206   210   214     2    0.0   167.42309
+  205   208   212   214     2    0.0   167.42309
+  206   205   210   207     2    0.0   167.42309
+  206   205   208   212     2    0.0   167.42309
+  206   210   214   212     2    0.0   167.42309
+  208   205   212   209     2    0.0   167.42309
+  208   205   206   210     2    0.0   167.42309
+  208   212   214   210     2    0.0   167.42309
+  210   214   206   211     2    0.0   167.42309
+  212   214   208   213     2    0.0   167.42309
+  214   210   212   215     2    0.0   167.42309
+  216   203   218   217     2    0.0   167.42309
+  218   216   220   219     2    0.0   167.42309
+  220   218   225   221     2    35.26439   334.84617
+  225   220   227   226     2    0.0   167.42309
+  227   225   229   228     2    0.0   167.42309
+  229   227   242   230     2    35.26439   334.84617
+  233   232   235   234     2    0.0   167.42309
+  233   239   236   235     2    0.0   167.42309
+  235   238   237   236     2    0.0   167.42309
+  235   241   240   239     2    0.0   167.42309
+  242   229   244   243     2    0.0   167.42309
+  244   242   246   245     2    0.0   167.42309
+  246   244   259   247     2    35.26439   334.84617
+  250   249   252   251     2    0.0   167.42309
+  250   256   253   252     2    0.0   167.42309
+  252   255   254   253     2    0.0   167.42309
+  252   258   257   256     2    0.0   167.42309
+  259   246   261   260     2    0.0   167.42309
+  261   259   263   262     2    0.0   167.42309
+  263   261   276   264     2    35.26439   334.84617
+  267   266   269   268     2    0.0   167.42309
+  267   273   270   269     2    0.0   167.42309
+  269   272   271   270     2    0.0   167.42309
+  269   275   274   273     2    0.0   167.42309
+  276   263   278   277     2    0.0   167.42309
+
+; Include Position restraint file
+; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000
+
+[ position_restraints ]
+;  i funct       fcx        fcy        fcz
+   66    1       400        400          0
+   88    1       400        400          0
+   220   1       400        400          0
+
+
+; Include water topology
+[ moleculetype ]
+; molname	nrexcl
+SOL		2
+
+[ atoms ]
+;   nr   type  resnr residue  atom   cgnr     charge       mass
+     1     OW_      1    SOL     OW      1      -0.82   15.99940
+     2      H_      1    SOL    HW1      1       0.41    1.00800
+     3      H_      1    SOL    HW2      1       0.41    1.00800
+
+[ settles ]
+; OW	funct	doh	dhh
+1	1	0.1	0.16330
+
+[ exclusions ]
+1	2	3
+2	1	3
+3	1	2
+
+
+; Include topology for ions
+[ moleculetype ]
+; molname   nrexcl
+CU1         1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CU1+    1       CU1         CU       1      1        63.54600
+
+[ moleculetype ]
+; molname   nrexcl
+CU          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CU2+    1       CU          CU       1      2        63.54600
+
+[ moleculetype ]
+; molname   nrexcl
+ZN          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       ZN2+    1       ZN          ZN       1      2        65.37000
+
+[ moleculetype ]
+; molname   nrexcl
+MG          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       MG2+    1       MG          MG       1      2        24.30500
+
+[ moleculetype ]
+; molname   nrexcl
+CA          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CA2+    1       CA          CA       1      2        40.08000
+
+[ moleculetype ]
+; molname   nrexcl
+NA          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       NA+_     1       NA          NA       1      1        22.9898
+
+[ moleculetype ]
+; molname   nrexcl
+CL          1
+
+[ atoms ]
+; id    at type res nr  residu name at name  cg nr  charge   mass
+1       CL-_     1       CL          CL       1      -1       35.45300
+
+[ system ]
+; Name
+Protein
+
+[ molecules ]
+; Compound        #mols
+Protein_chain_A     1
+Protein_chain_B     1
+
+POPC 142
+PIP2 1
+SOL 6596
+NA 37
+CL 40
diff --git a/regtest/basic/rt-torsion/COLVAR.reference b/regtest/basic/rt-torsion/COLVAR.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4a66603290bc1f3792b82f29b4a0c301b9f8d414
--- /dev/null
+++ b/regtest/basic/rt-torsion/COLVAR.reference
@@ -0,0 +1,7 @@
+#! FIELDS time t
+#! SET min_t -pi
+#! SET max_t pi
+ 0.000000 0.000000
+ 1.000000 -1.570796
+ 2.000000 -3.141593
+ 3.000000 1.570796
diff --git a/regtest/basic/rt-torsion/Makefile b/regtest/basic/rt-torsion/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-torsion/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-torsion/config b/regtest/basic/rt-torsion/config
new file mode 100644
index 0000000000000000000000000000000000000000..726743cdc4164e45eb56e680841ffd6ef405568a
--- /dev/null
+++ b/regtest/basic/rt-torsion/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz traj.xyz"
diff --git a/regtest/basic/rt-torsion/der.reference b/regtest/basic/rt-torsion/der.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e2efe48ff1304407d6f6b4b67d1138bdbf41833f
--- /dev/null
+++ b/regtest/basic/rt-torsion/der.reference
@@ -0,0 +1,109 @@
+#! FIELDS time parameter t
+ 0.000000 0   0.0000
+ 0.000000 1   0.0000
+ 0.000000 2   0.2000
+ 0.000000 3   0.0000
+ 0.000000 4   0.0000
+ 0.000000 5  -0.2000
+ 0.000000 6   0.0000
+ 0.000000 7   0.0000
+ 0.000000 8   0.0000
+ 0.000000 9   0.0000
+ 0.000000 10   0.0000
+ 0.000000 11   0.0000
+ 0.000000 12   0.0000
+ 0.000000 13   0.0000
+ 0.000000 14   0.2000
+ 0.000000 15   0.0000
+ 0.000000 16   0.0000
+ 0.000000 17  -0.2000
+ 0.000000 18   0.0000
+ 0.000000 19   0.0000
+ 0.000000 20   0.0000
+ 0.000000 21   0.0000
+ 0.000000 22   0.0000
+ 0.000000 23   0.0000
+ 0.000000 24   0.0000
+ 0.000000 25   0.0000
+ 0.000000 26   0.0000
+ 1.000000 0   0.0000
+ 1.000000 1   0.0000
+ 1.000000 2   0.2000
+ 1.000000 3   0.0000
+ 1.000000 4   0.0000
+ 1.000000 5  -0.2000
+ 1.000000 6   0.0000
+ 1.000000 7   0.0000
+ 1.000000 8   0.0000
+ 1.000000 9   0.0000
+ 1.000000 10   0.0000
+ 1.000000 11   0.0000
+ 1.000000 12  -0.2000
+ 1.000000 13   0.0000
+ 1.000000 14   0.0000
+ 1.000000 15   0.2000
+ 1.000000 16   0.0000
+ 1.000000 17   0.0000
+ 1.000000 18   0.0000
+ 1.000000 19   0.0000
+ 1.000000 20  -1.0000
+ 1.000000 21   0.0000
+ 1.000000 22   0.0000
+ 1.000000 23   0.0000
+ 1.000000 24  -1.0000
+ 1.000000 25   0.0000
+ 1.000000 26   0.0000
+ 2.000000 0   0.0000
+ 2.000000 1   0.0000
+ 2.000000 2   0.2000
+ 2.000000 3   0.0000
+ 2.000000 4   0.0000
+ 2.000000 5  -0.2000
+ 2.000000 6   0.0000
+ 2.000000 7   0.0000
+ 2.000000 8   0.0000
+ 2.000000 9   0.0000
+ 2.000000 10   0.0000
+ 2.000000 11   0.0000
+ 2.000000 12   0.0000
+ 2.000000 13   0.0000
+ 2.000000 14  -0.2000
+ 2.000000 15   0.0000
+ 2.000000 16   0.0000
+ 2.000000 17   0.2000
+ 2.000000 18   0.0000
+ 2.000000 19   0.0000
+ 2.000000 20   0.0000
+ 2.000000 21   0.0000
+ 2.000000 22   0.0000
+ 2.000000 23   0.0000
+ 2.000000 24   0.0000
+ 2.000000 25   0.0000
+ 2.000000 26   0.0000
+ 3.000000 0   0.0000
+ 3.000000 1   0.0000
+ 3.000000 2   0.2000
+ 3.000000 3   0.0000
+ 3.000000 4   0.0000
+ 3.000000 5  -0.2000
+ 3.000000 6   0.0000
+ 3.000000 7   0.0000
+ 3.000000 8   0.0000
+ 3.000000 9   0.0000
+ 3.000000 10   0.0000
+ 3.000000 11   0.0000
+ 3.000000 12   0.2000
+ 3.000000 13   0.0000
+ 3.000000 14   0.0000
+ 3.000000 15  -0.2000
+ 3.000000 16   0.0000
+ 3.000000 17   0.0000
+ 3.000000 18   0.0000
+ 3.000000 19   0.0000
+ 3.000000 20  -1.0000
+ 3.000000 21   0.0000
+ 3.000000 22   0.0000
+ 3.000000 23   0.0000
+ 3.000000 24  -1.0000
+ 3.000000 25   0.0000
+ 3.000000 26   0.0000
diff --git a/regtest/basic/rt-torsion/plumed.dat b/regtest/basic/rt-torsion/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..1e8e08d12bd7273a5d00deac79f3786d2806c874
--- /dev/null
+++ b/regtest/basic/rt-torsion/plumed.dat
@@ -0,0 +1,7 @@
+t: TORSION ATOMS=1,2,3,4
+
+PRINT ARG=t FILE=COLVAR
+
+DUMPDERIVATIVES ARG=t FILE=der FMT=%8.4f
+
+
diff --git a/regtest/basic/rt-torsion/traj.xyz b/regtest/basic/rt-torsion/traj.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0e66cf2b2540970e59504e16dea3ecfecf656ba
--- /dev/null
+++ b/regtest/basic/rt-torsion/traj.xyz
@@ -0,0 +1,24 @@
+4
+100 100 100
+X 5 0 0
+X 0 0 0
+X 0 5 0
+X 5 5 0
+4
+100 100 100
+X 5 0 0
+X 0 0 0
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+4
+100 100 100
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diff --git a/regtest/basic/rt11c/HILLS.0.reference b/regtest/basic/rt11c/HILLS.0.reference
index bbd441f5e01fddaee4414c79570ed651385cfb7f..0efa61dbdef68594e1a6ba483cc51570de770454 100644
--- a/regtest/basic/rt11c/HILLS.0.reference
+++ b/regtest/basic/rt11c/HILLS.0.reference
@@ -3,4 +3,4 @@
                    0.05      1.130546273059004                    0.1                  0.625                      5
                     0.1      1.097928292824707                    0.1       0.59908504146288                      5
                    0.15      1.080244153391634                    0.1     0.5771398513895197                      5
-                    0.2      1.086854650075657                    0.1     0.5463961934914274                      5
+                    0.2      1.086854650075657                    0.1     0.5463961934914275                      5
diff --git a/regtest/basic/rt11c/HILLS.1.reference b/regtest/basic/rt11c/HILLS.1.reference
index 2dd75006507a137720a036f9fa1a4c437943017f..a1be29dcf124c3155db27b14ef96b92458c94ef2 100644
--- a/regtest/basic/rt11c/HILLS.1.reference
+++ b/regtest/basic/rt11c/HILLS.1.reference
@@ -1,6 +1,6 @@
 #! FIELDS time d2 sigma_d2 height biasf
 #! SET multivariate false
                    0.05      1.203184354540843                    0.2                  0.625                      5
-                    0.1      1.205975816509584                    0.2      0.591373047997768                      5
+                    0.1      1.205975816509584                    0.2     0.5913730479977681                      5
                    0.15      1.215791771844345                    0.2     0.5602906936775773                      5
-                    0.2      1.223083017342005                    0.2     0.5395090936346227                      5
+                    0.2      1.223083017342005                    0.2      0.539509093634623                      5
diff --git a/regtest/basic/rt45-mpi/atom_forces.0.reference b/regtest/basic/rt45-mpi/atom_forces.0.reference
index ef3edf28c2a3052e3e33c507f0961e87f25a70ce..274ea13b8d85c9346515176be5a0f4394a2a8528 100644
--- a/regtest/basic/rt45-mpi/atom_forces.0.reference
+++ b/regtest/basic/rt45-mpi/atom_forces.0.reference
@@ -1,5 +1,5 @@
 2612
-826.965114 1125.485750 -1042.738010
+917.684268 1021.626343 -1246.886848
 X -291.061890 256.479825 108.792230
 X 0.000000 0.000000 0.000000
 X 0.000000 0.000000 0.000000
@@ -1779,7 +1779,7 @@ X -1.757408 -33.136884 -35.090481
 X -196.439301 -107.466824 282.784277
 X 63.362076 -70.599790 -194.833157
 X -167.720310 409.370783 -820.858537
-X 147.475864 25.863541 -449.912525
+X 117.456288 60.039062 -400.720034
 X -189.841286 -934.867110 1196.629680
 X 202.974006 207.211854 -457.112093
 X 89.341831 100.714743 -163.538401
diff --git a/regtest/basic/rt45-mpi/atom_forces.1.reference b/regtest/basic/rt45-mpi/atom_forces.1.reference
index ef3edf28c2a3052e3e33c507f0961e87f25a70ce..274ea13b8d85c9346515176be5a0f4394a2a8528 100644
--- a/regtest/basic/rt45-mpi/atom_forces.1.reference
+++ b/regtest/basic/rt45-mpi/atom_forces.1.reference
@@ -1,5 +1,5 @@
 2612
-826.965114 1125.485750 -1042.738010
+917.684268 1021.626343 -1246.886848
 X -291.061890 256.479825 108.792230
 X 0.000000 0.000000 0.000000
 X 0.000000 0.000000 0.000000
@@ -1779,7 +1779,7 @@ X -1.757408 -33.136884 -35.090481
 X -196.439301 -107.466824 282.784277
 X 63.362076 -70.599790 -194.833157
 X -167.720310 409.370783 -820.858537
-X 147.475864 25.863541 -449.912525
+X 117.456288 60.039062 -400.720034
 X -189.841286 -934.867110 1196.629680
 X 202.974006 207.211854 -457.112093
 X 89.341831 100.714743 -163.538401
diff --git a/regtest/basic/rt45-mpi/atom_forces.2.reference b/regtest/basic/rt45-mpi/atom_forces.2.reference
index 02f8aa81e5b438d2ac4cb693df97504b6c05f58c..248aade5fbce2920b7332f8724e3ed9cb7aa5c8a 100644
--- a/regtest/basic/rt45-mpi/atom_forces.2.reference
+++ b/regtest/basic/rt45-mpi/atom_forces.2.reference
@@ -1,5 +1,5 @@
 2612
--938.361916 -380.334735 1626.554994
+-911.994972 -399.726757 1622.026954
 X -153.443956 -57.035139 -126.457435
 X 0.000000 0.000000 0.000000
 X 0.000000 0.000000 0.000000
@@ -1779,7 +1779,7 @@ X 25.542093 -1.687158 -18.350315
 X -5.143548 -6.946888 64.935151
 X 8.412800 -2.317211 -13.435386
 X -12.863465 -93.338733 2.351877
-X 55.477781 -104.049229 78.963461
+X 49.119705 -100.427936 86.460216
 X -41.574041 120.120931 -7.798499
 X -31.335696 30.755637 -128.456366
 X -79.944268 39.372428 -128.856427
diff --git a/regtest/basic/rt45-mpi/atom_forces.3.reference b/regtest/basic/rt45-mpi/atom_forces.3.reference
index 02f8aa81e5b438d2ac4cb693df97504b6c05f58c..248aade5fbce2920b7332f8724e3ed9cb7aa5c8a 100644
--- a/regtest/basic/rt45-mpi/atom_forces.3.reference
+++ b/regtest/basic/rt45-mpi/atom_forces.3.reference
@@ -1,5 +1,5 @@
 2612
--938.361916 -380.334735 1626.554994
+-911.994972 -399.726757 1622.026954
 X -153.443956 -57.035139 -126.457435
 X 0.000000 0.000000 0.000000
 X 0.000000 0.000000 0.000000
@@ -1779,7 +1779,7 @@ X 25.542093 -1.687158 -18.350315
 X -5.143548 -6.946888 64.935151
 X 8.412800 -2.317211 -13.435386
 X -12.863465 -93.338733 2.351877
-X 55.477781 -104.049229 78.963461
+X 49.119705 -100.427936 86.460216
 X -41.574041 120.120931 -7.798499
 X -31.335696 30.755637 -128.456366
 X -79.944268 39.372428 -128.856427
diff --git a/regtest/basic/rt45/atom_forces.reference b/regtest/basic/rt45/atom_forces.reference
index e04ef143818b2968b7a411b6216cd5788ea8b9e2..984672caaa512d5add525eb9a8ac55465f7108d9 100644
--- a/regtest/basic/rt45/atom_forces.reference
+++ b/regtest/basic/rt45/atom_forces.reference
@@ -1,2614 +1,2614 @@
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diff --git a/regtest/basic/rt45/colvar.reference b/regtest/basic/rt45/colvar.reference
index 0272599a0c21c8262b19a879147aa4c472f28d5d..e2525d14f5f60852a8ddb66a2740634df3c9cad7 100644
--- a/regtest/basic/rt45/colvar.reference
+++ b/regtest/basic/rt45/colvar.reference
@@ -1,2 +1,2 @@
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cs.cb_80 cs.cb_81 cs.cb_82 cs.cb_83 cs.cb_84 cs.cb_85 cs.cb_86 cs.cb_87 cs.cb_89 cs.cb_90 cs.cb_92 cs.cb_97 cs.cb_98 cs.cb_99 cs.cb_100 cs.cb_105 cs.cb_106 cs.cb_107 cs.cb_111 cs.cb_112 cs.cb_115 cs.cb_116 cs.cb_117 cs.cb_118 cs.cb_119 cs.cb_120 cs.cb_121 cs.cb_122 cs.cb_124 cs.cb_126 cs.cb_127 cs.cb_128 cs.cb_130 cs.cb_131 cs.cb_132 cs.cb_133 cs.cb_135 cs.cb_136 cs.cb_138 cs.cb_139 cs.cb_140 cs.cb_141 cs.cb_142 cs.cb_143 cs.cb_144 cs.cb_146 cs.cb_147 cs.cb_148 cs.cb_150 cs.cb_151 cs.cb_152 cs.cb_153 cs.cb_154 cs.cb_156 cs.cb_158 cs.cb_159 cs.cb_163 cs.cb_166 cs.cb_167 cs.cb_170 cs.cb_171 cs.cb_173 cs.hn_1 cs.hn_2 cs.hn_4 cs.hn_5 cs.hn_6 cs.hn_7 cs.hn_8 cs.hn_9 cs.hn_10 cs.hn_11 cs.hn_12 cs.hn_13 cs.hn_14 cs.hn_16 cs.hn_17 cs.hn_18 cs.hn_19 cs.hn_20 cs.hn_21 cs.hn_22 cs.hn_23 cs.hn_24 cs.hn_26 cs.hn_27 cs.hn_28 cs.hn_30 cs.hn_31 cs.hn_32 cs.hn_33 cs.hn_34 cs.hn_35 cs.hn_36 cs.hn_37 cs.hn_38 cs.hn_39 cs.hn_40 cs.hn_41 cs.hn_42 cs.hn_43 cs.hn_44 cs.hn_45 cs.hn_46 cs.hn_47 cs.hn_48 cs.hn_49 cs.hn_50 cs.hn_52 cs.hn_53 cs.hn_54 cs.hn_55 cs.hn_56 cs.hn_58 cs.hn_59 cs.hn_60 cs.hn_62 cs.hn_63 cs.hn_64 cs.hn_65 cs.hn_66 cs.hn_67 cs.hn_68 cs.hn_69 cs.hn_70 cs.hn_71 cs.hn_72 cs.hn_73 cs.hn_74 cs.hn_75 cs.hn_76 cs.hn_77 cs.hn_78 cs.hn_79 cs.hn_80 cs.hn_81 cs.hn_82 cs.hn_83 cs.hn_84 cs.hn_85 cs.hn_86 cs.hn_87 cs.hn_88 cs.hn_89 cs.hn_90 cs.hn_91 cs.hn_92 cs.hn_93 cs.hn_95 cs.hn_96 cs.hn_97 cs.hn_98 cs.hn_99 cs.hn_102 cs.hn_103 cs.hn_105 cs.hn_106 cs.hn_107 cs.hn_108 cs.hn_109 cs.hn_110 cs.hn_111 cs.hn_112 cs.hn_113 cs.hn_115 cs.hn_116 cs.hn_117 cs.hn_118 cs.hn_119 cs.hn_120 cs.hn_121 cs.hn_122 cs.hn_123 cs.hn_124 cs.hn_125 cs.hn_126 cs.hn_127 cs.hn_128 cs.hn_129 cs.hn_130 cs.hn_131 cs.hn_132 cs.hn_133 cs.hn_134 cs.hn_135 cs.hn_136 cs.hn_137 cs.hn_138 cs.hn_139 cs.hn_140 cs.hn_141 cs.hn_142 cs.hn_143 cs.hn_144 cs.hn_145 cs.hn_146 cs.hn_147 cs.hn_148 cs.hn_149 cs.hn_150 cs.hn_151 cs.hn_152 cs.hn_153 cs.hn_154 cs.hn_155 cs.hn_156 cs.hn_157 cs.hn_158 cs.hn_159 cs.hn_161 cs.hn_162 cs.hn_163 cs.hn_166 cs.hn_170 cs.hn_171 cs.hn_172 cs.hn_173 cs.hn_174 cs.nh_1 cs.nh_2 cs.nh_4 cs.nh_5 cs.nh_6 cs.nh_7 cs.nh_8 cs.nh_9 cs.nh_10 cs.nh_11 cs.nh_12 cs.nh_13 cs.nh_14 cs.nh_16 cs.nh_17 cs.nh_18 cs.nh_19 cs.nh_20 cs.nh_21 cs.nh_22 cs.nh_23 cs.nh_24 cs.nh_25 cs.nh_26 cs.nh_27 cs.nh_28 cs.nh_30 cs.nh_31 cs.nh_32 cs.nh_33 cs.nh_34 cs.nh_35 cs.nh_36 cs.nh_37 cs.nh_38 cs.nh_39 cs.nh_40 cs.nh_41 cs.nh_42 cs.nh_43 cs.nh_44 cs.nh_45 cs.nh_46 cs.nh_47 cs.nh_48 cs.nh_49 cs.nh_50 cs.nh_52 cs.nh_53 cs.nh_54 cs.nh_55 cs.nh_56 cs.nh_58 cs.nh_59 cs.nh_60 cs.nh_62 cs.nh_63 cs.nh_64 cs.nh_65 cs.nh_66 cs.nh_67 cs.nh_68 cs.nh_69 cs.nh_70 cs.nh_71 cs.nh_72 cs.nh_73 cs.nh_74 cs.nh_75 cs.nh_76 cs.nh_77 cs.nh_78 cs.nh_79 cs.nh_80 cs.nh_81 cs.nh_82 cs.nh_83 cs.nh_84 cs.nh_85 cs.nh_86 cs.nh_87 cs.nh_88 cs.nh_89 cs.nh_90 cs.nh_91 cs.nh_92 cs.nh_93 cs.nh_95 cs.nh_96 cs.nh_97 cs.nh_98 cs.nh_99 cs.nh_102 cs.nh_103 cs.nh_105 cs.nh_106 cs.nh_107 cs.nh_108 cs.nh_109 cs.nh_110 cs.nh_111 cs.nh_112 cs.nh_113 cs.nh_115 cs.nh_116 cs.nh_117 cs.nh_118 cs.nh_119 cs.nh_120 cs.nh_121 cs.nh_122 cs.nh_123 cs.nh_124 cs.nh_126 cs.nh_127 cs.nh_128 cs.nh_129 cs.nh_130 cs.nh_131 cs.nh_132 cs.nh_133 cs.nh_134 cs.nh_135 cs.nh_136 cs.nh_137 cs.nh_138 cs.nh_139 cs.nh_140 cs.nh_141 cs.nh_142 cs.nh_143 cs.nh_144 cs.nh_145 cs.nh_146 cs.nh_147 cs.nh_148 cs.nh_149 cs.nh_150 cs.nh_151 cs.nh_152 cs.nh_153 cs.nh_154 cs.nh_155 cs.nh_156 cs.nh_157 cs.nh_158 cs.nh_159 cs.nh_161 cs.nh_162 cs.nh_163 cs.nh_166 cs.nh_170 cs.nh_171 cs.nh_172 cs.nh_173 cs.nh_174
- 0.000000  62.0730  52.3706  64.4141  59.7876  60.6895  56.4612  56.0177  54.5460  59.4574  51.2386  61.2705  54.6279  44.4008  53.6066  62.8793  55.2506  44.2748  54.7176  60.9648  55.9357  56.8561  55.1100  53.3832  57.3599  52.2858  55.6170  57.6320  53.6237  64.1859  59.1146  66.8504  55.7816  59.1297  55.0358  60.1082  58.8098  53.1024  56.0514  62.1973  63.4745  45.1798  59.3758  56.6716  44.5722  54.6005  44.9704  56.6053  59.5694  45.0356  60.4508  58.9297  47.1719  55.0006  59.9820  60.2707  62.1040  45.2081  57.6841  53.4727  55.3544  42.8480  42.5401  54.1793  54.6083  62.7617  55.5675  46.0565  52.5086  44.6131  62.5572  46.5933  45.1529  55.6627  56.6477  61.8732  55.7690  42.8481  59.9596  53.4032  54.6849  55.3881  56.1838  57.8858  52.5569  57.1622  64.5357  52.4396  54.6890  47.4524  62.0883  44.6830  62.0633  47.0488  59.8558  53.1051  56.3402  52.8115  53.3327  51.0332  50.5402  42.9157  62.4401  54.7638  59.5683  53.4703  44.6323  56.9864  57.1090  56.4832  54.5707  58.8601  60.8052  50.6850  58.2295  58.9436  59.6869  62.1288  56.3130  55.7668  45.6907  54.5937  46.7158  61.6273  62.6807  57.4521  44.6169  54.1529  63.3919  57.6454  54.4584  45.2619  58.4232  55.3268  62.9283  65.4154  59.9676  54.0022  57.6069  57.9718  57.9466  57.2478  43.3471  55.5671  60.0078  54.7207  44.1864  56.3142  59.1332  57.8378  53.6647  56.1680  60.7657  59.6687  60.7829  51.6378  51.7308  44.0697  55.4698  53.8065  56.7803  54.2518  53.5152  42.7173  34.2935  38.9560  71.7692  34.8105  42.2815  42.6475  39.8615  21.4641  34.0953  38.3343  31.3004  43.6637  32.1270  34.0910  65.4808  42.5996  32.8106  43.4993  37.4648  18.2173  39.0665  33.9571  42.3417  31.5823  68.1929  18.4252  29.1053  37.8818  39.6420  30.5441  18.7745  41.5872  63.1815  68.7831  29.3328  30.2940  40.9597  39.1193  30.4894  64.3028  35.9551  32.1672  41.9340  33.8120  39.1239  38.6120  31.7078  39.5737  69.6233  35.1305  65.8679  37.9439  29.6274  36.1361  42.1595  30.7558  40.4338  31.0274  42.1341  40.1402  42.9262  35.9847  71.0143  43.1202  65.8522  32.5358  18.9062  36.3856  69.8388  38.8160  43.1795  42.1614  69.1089  21.0225  32.4566  69.0535  29.7293  28.4007  40.7144  40.0883  35.0383  34.0604  31.3944  42.0017  35.3679  31.5927  33.6763  32.0540  31.2283  38.1079  31.1414  29.1736  18.4045  32.6333  29.8872  29.9568  38.5282  66.6852  28.9446  38.8032  31.8673  69.4445  63.3758  35.8764  32.2697  71.7768  19.5416  44.0420  45.3093  65.5461  39.6253  44.2620  41.4544  19.3536   8.3957   8.1850   8.6174   8.4311   8.4698   9.4172   9.4357   9.3422   9.2058   8.5830   9.3774   7.9916   7.7049   9.1777   7.8817   8.2137   8.8237   8.1913   9.2700   9.0401   8.5157   8.8467   8.1997   7.7400   8.0808   8.9451   9.5505   8.2110   7.6817   8.0431   7.6380   8.4804   8.0247   7.6566   7.9399   7.5730   7.4158   7.9819   8.1001   7.6811   6.8588   8.2227   8.0768   7.7986   9.0459   8.6425   8.9603   7.9167   7.6702   9.1136   9.0895   9.7480   8.3978   8.3262   9.4120   8.3649   8.2580   9.6062   7.4950   7.7444   8.4156   8.0758   7.9342   9.1375   8.1636   8.4142   8.3072   6.5553   8.3238   8.6894   7.7238   7.5063   8.9386   7.9572   8.5430   9.4437   8.7465   9.0710   7.9079   8.1600   7.5841   8.3451   8.5533   9.7117   8.2717   8.0202   9.4400   7.4334   8.0380   8.1838   8.7479   8.7010   7.7943   9.4019   8.4863   7.5692   8.4988   8.5786   8.1206   8.5501   9.1860   8.8830   8.9938   8.0680   8.4629   8.3741   8.3597   7.9878   7.3238   7.9658   8.9112   7.6021   8.5525   8.2974   8.5990   8.8953   7.1499   8.7190   9.2615   8.7506   7.9448   8.7722   8.1897   8.1964   7.7856   7.8119   8.0917   7.8036   7.5600   8.2220   7.7435   8.1129   7.5616   8.5914   8.7952   8.1160   8.3918   8.0326   8.6030   9.2801   7.7925   8.6205   8.8916   8.5474   8.4714   8.8153   8.1732   6.4789   8.4998   8.5258   8.2121   8.9398   8.6149   7.0899   8.0692   8.3545 116.6917 121.9061 114.8210 119.9072 121.5679 121.6885 130.2137 125.6218 130.5292 122.4966 126.2649 109.6861 120.4035 126.1071 106.7697 122.4389 121.7302 117.9992 121.6864 124.5624 124.7408 122.5229 126.5565 119.2434 118.2687 120.1211 120.3845 120.9808 121.9289 120.6255 117.5547 119.4492 116.7121 119.1615 119.0706 116.5967 107.6052 109.7047 121.1808 119.2694 109.3030 112.2763 103.9378 115.8001 126.7133 115.9155 120.1166 125.7753 114.6917 122.0587 125.3996 129.2847 112.5521 120.4718 115.2389 126.9213 109.2366 109.7863 123.1087 117.5304 111.6851 119.2766 109.9262 113.6248 107.2724 110.6063 113.5361 113.1287 121.9704 115.4866 113.5072 115.6137 107.4064 123.0130 114.1355 117.5177 118.8653 123.1015 126.3749 117.0123 117.7268 123.3323 121.2933 121.6426 115.4662 109.2846 111.8716 112.0048 118.4938 125.8526 120.0810 123.2486 121.4652 110.8560 121.4476 113.0542 121.9194 110.3623 113.8371 123.4559 122.0497 117.4059 119.6587 116.4098 122.5613 125.3714 114.8163 126.9769 116.0347 120.5567 124.5869 111.9776 118.9669 121.5854 128.5910 121.6831 106.8839 121.7132 125.4271 128.3934 117.8734 111.0565 119.3786 116.2950 118.4535 122.6227 119.6257 121.3351 117.0224 114.4115 116.4048 116.7356 104.7579 113.5644 124.0207 117.2110 109.6830 122.4882 115.3622 116.3337 118.3502 122.7588 129.0088 117.9083 122.6277 126.7317 113.0749 107.3157 125.3176 123.5251 115.4580 120.3197 117.9884 114.7198 124.3792 107.8476
+#! FIELDS time csa cs.ca_1 cs.ca_2 cs.ca_3 cs.ca_4 cs.ca_5 cs.ca_6 cs.ca_7 cs.ca_8 cs.ca_9 cs.ca_10 cs.ca_11 cs.ca_12 cs.ca_13 cs.ca_14 cs.ca_15 cs.ca_16 cs.ca_17 cs.ca_18 cs.ca_19 cs.ca_20 cs.ca_21 cs.ca_22 cs.ca_23 cs.ca_24 cs.ca_25 cs.ca_26 cs.ca_27 cs.ca_28 cs.ca_29 cs.ca_30 cs.ca_31 cs.ca_32 cs.ca_33 cs.ca_34 cs.ca_35 cs.ca_36 cs.ca_37 cs.ca_38 cs.ca_39 cs.ca_40 cs.ca_41 cs.ca_42 cs.ca_43 cs.ca_44 cs.ca_45 cs.ca_46 cs.ca_47 cs.ca_48 cs.ca_49 cs.ca_50 cs.ca_52 cs.ca_53 cs.ca_54 cs.ca_55 cs.ca_56 cs.ca_57 cs.ca_58 cs.ca_59 cs.ca_60 cs.ca_62 cs.ca_63 cs.ca_64 cs.ca_65 cs.ca_66 cs.ca_67 cs.ca_68 cs.ca_69 cs.ca_70 cs.ca_71 cs.ca_72 cs.ca_73 cs.ca_74 cs.ca_75 cs.ca_76 cs.ca_77 cs.ca_78 cs.ca_79 cs.ca_80 cs.ca_81 cs.ca_82 cs.ca_83 cs.ca_84 cs.ca_85 cs.ca_86 cs.ca_87 cs.ca_88 cs.ca_89 cs.ca_90 cs.ca_91 cs.ca_92 cs.ca_93 cs.ca_94 cs.ca_95 cs.ca_96 cs.ca_97 cs.ca_98 cs.ca_99 cs.ca_100 cs.ca_101 cs.ca_102 cs.ca_103 cs.ca_104 cs.ca_105 cs.ca_106 cs.ca_107 cs.ca_108 cs.ca_109 cs.ca_110 cs.ca_111 cs.ca_112 cs.ca_113 cs.ca_115 cs.ca_116 cs.ca_117 cs.ca_118 cs.ca_119 cs.ca_120 cs.ca_121 cs.ca_122 cs.ca_123 cs.ca_124 cs.ca_125 cs.ca_126 cs.ca_127 cs.ca_128 cs.ca_129 cs.ca_130 cs.ca_131 cs.ca_132 cs.ca_133 cs.ca_134 cs.ca_135 cs.ca_136 cs.ca_137 cs.ca_138 cs.ca_139 cs.ca_140 cs.ca_141 cs.ca_142 cs.ca_143 cs.ca_144 cs.ca_145 cs.ca_146 cs.ca_147 cs.ca_148 cs.ca_149 cs.ca_150 cs.ca_151 cs.ca_152 cs.ca_153 cs.ca_154 cs.ca_155 cs.ca_156 cs.ca_157 cs.ca_158 cs.ca_159 cs.ca_161 cs.ca_162 cs.ca_163 cs.ca_166 cs.ca_171 cs.ca_173 cs.ca_174 cs.cb_1 cs.cb_2 cs.cb_4 cs.cb_5 cs.cb_6 cs.cb_7 cs.cb_8 cs.cb_10 cs.cb_11 cs.cb_12 cs.cb_14 cs.cb_16 cs.cb_18 cs.cb_19 cs.cb_20 cs.cb_21 cs.cb_22 cs.cb_23 cs.cb_24 cs.cb_25 cs.cb_26 cs.cb_27 cs.cb_28 cs.cb_30 cs.cb_31 cs.cb_32 cs.cb_33 cs.cb_34 cs.cb_35 cs.cb_36 cs.cb_37 cs.cb_38 cs.cb_39 cs.cb_40 cs.cb_42 cs.cb_43 cs.cb_45 cs.cb_47 cs.cb_48 cs.cb_50 cs.cb_52 cs.cb_54 cs.cb_59 cs.cb_60 cs.cb_65 cs.cb_66 cs.cb_68 cs.cb_70 cs.cb_72 cs.cb_75 cs.cb_76 cs.cb_78 cs.cb_80 cs.cb_81 cs.cb_82 cs.cb_83 cs.cb_84 cs.cb_85 cs.cb_86 cs.cb_87 cs.cb_89 cs.cb_90 cs.cb_92 cs.cb_97 cs.cb_98 cs.cb_99 cs.cb_100 cs.cb_105 cs.cb_106 cs.cb_107 cs.cb_111 cs.cb_112 cs.cb_115 cs.cb_116 cs.cb_117 cs.cb_118 cs.cb_119 cs.cb_120 cs.cb_121 cs.cb_122 cs.cb_124 cs.cb_126 cs.cb_127 cs.cb_128 cs.cb_130 cs.cb_131 cs.cb_132 cs.cb_133 cs.cb_135 cs.cb_136 cs.cb_138 cs.cb_139 cs.cb_140 cs.cb_141 cs.cb_142 cs.cb_143 cs.cb_144 cs.cb_146 cs.cb_147 cs.cb_148 cs.cb_150 cs.cb_151 cs.cb_152 cs.cb_153 cs.cb_154 cs.cb_156 cs.cb_158 cs.cb_159 cs.cb_163 cs.cb_166 cs.cb_167 cs.cb_170 cs.cb_171 cs.cb_173 cs.hn_1 cs.hn_2 cs.hn_4 cs.hn_5 cs.hn_6 cs.hn_7 cs.hn_8 cs.hn_9 cs.hn_10 cs.hn_11 cs.hn_12 cs.hn_13 cs.hn_14 cs.hn_16 cs.hn_17 cs.hn_18 cs.hn_19 cs.hn_20 cs.hn_21 cs.hn_22 cs.hn_23 cs.hn_24 cs.hn_26 cs.hn_27 cs.hn_28 cs.hn_30 cs.hn_31 cs.hn_32 cs.hn_33 cs.hn_34 cs.hn_35 cs.hn_36 cs.hn_37 cs.hn_38 cs.hn_39 cs.hn_40 cs.hn_41 cs.hn_42 cs.hn_43 cs.hn_44 cs.hn_45 cs.hn_46 cs.hn_47 cs.hn_48 cs.hn_49 cs.hn_50 cs.hn_52 cs.hn_53 cs.hn_54 cs.hn_55 cs.hn_56 cs.hn_58 cs.hn_59 cs.hn_60 cs.hn_62 cs.hn_63 cs.hn_64 cs.hn_65 cs.hn_66 cs.hn_67 cs.hn_68 cs.hn_69 cs.hn_70 cs.hn_71 cs.hn_72 cs.hn_73 cs.hn_74 cs.hn_75 cs.hn_76 cs.hn_77 cs.hn_78 cs.hn_79 cs.hn_80 cs.hn_81 cs.hn_82 cs.hn_83 cs.hn_84 cs.hn_85 cs.hn_86 cs.hn_87 cs.hn_88 cs.hn_89 cs.hn_90 cs.hn_91 cs.hn_92 cs.hn_93 cs.hn_95 cs.hn_96 cs.hn_97 cs.hn_98 cs.hn_99 cs.hn_102 cs.hn_103 cs.hn_105 cs.hn_106 cs.hn_107 cs.hn_108 cs.hn_109 cs.hn_110 cs.hn_111 cs.hn_112 cs.hn_113 cs.hn_115 cs.hn_116 cs.hn_117 cs.hn_118 cs.hn_119 cs.hn_120 cs.hn_121 cs.hn_122 cs.hn_123 cs.hn_124 cs.hn_125 cs.hn_126 cs.hn_127 cs.hn_128 cs.hn_129 cs.hn_130 cs.hn_131 cs.hn_132 cs.hn_133 cs.hn_134 cs.hn_135 cs.hn_136 cs.hn_137 cs.hn_138 cs.hn_139 cs.hn_140 cs.hn_141 cs.hn_142 cs.hn_143 cs.hn_144 cs.hn_145 cs.hn_146 cs.hn_147 cs.hn_148 cs.hn_149 cs.hn_150 cs.hn_151 cs.hn_152 cs.hn_153 cs.hn_154 cs.hn_155 cs.hn_156 cs.hn_157 cs.hn_158 cs.hn_159 cs.hn_161 cs.hn_162 cs.hn_163 cs.hn_166 cs.hn_170 cs.hn_171 cs.hn_172 cs.hn_173 cs.hn_174 cs.nh_1 cs.nh_2 cs.nh_4 cs.nh_5 cs.nh_6 cs.nh_7 cs.nh_8 cs.nh_9 cs.nh_10 cs.nh_11 cs.nh_12 cs.nh_13 cs.nh_14 cs.nh_16 cs.nh_17 cs.nh_18 cs.nh_19 cs.nh_20 cs.nh_21 cs.nh_22 cs.nh_23 cs.nh_24 cs.nh_25 cs.nh_26 cs.nh_27 cs.nh_28 cs.nh_30 cs.nh_31 cs.nh_32 cs.nh_33 cs.nh_34 cs.nh_35 cs.nh_36 cs.nh_37 cs.nh_38 cs.nh_39 cs.nh_40 cs.nh_41 cs.nh_42 cs.nh_43 cs.nh_44 cs.nh_45 cs.nh_46 cs.nh_47 cs.nh_48 cs.nh_49 cs.nh_50 cs.nh_52 cs.nh_53 cs.nh_54 cs.nh_55 cs.nh_56 cs.nh_58 cs.nh_59 cs.nh_60 cs.nh_62 cs.nh_63 cs.nh_64 cs.nh_65 cs.nh_66 cs.nh_67 cs.nh_68 cs.nh_69 cs.nh_70 cs.nh_71 cs.nh_72 cs.nh_73 cs.nh_74 cs.nh_75 cs.nh_76 cs.nh_77 cs.nh_78 cs.nh_79 cs.nh_80 cs.nh_81 cs.nh_82 cs.nh_83 cs.nh_84 cs.nh_85 cs.nh_86 cs.nh_87 cs.nh_88 cs.nh_89 cs.nh_90 cs.nh_91 cs.nh_92 cs.nh_93 cs.nh_95 cs.nh_96 cs.nh_97 cs.nh_98 cs.nh_99 cs.nh_102 cs.nh_103 cs.nh_105 cs.nh_106 cs.nh_107 cs.nh_108 cs.nh_109 cs.nh_110 cs.nh_111 cs.nh_112 cs.nh_113 cs.nh_115 cs.nh_116 cs.nh_117 cs.nh_118 cs.nh_119 cs.nh_120 cs.nh_121 cs.nh_122 cs.nh_123 cs.nh_124 cs.nh_126 cs.nh_127 cs.nh_128 cs.nh_129 cs.nh_130 cs.nh_131 cs.nh_132 cs.nh_133 cs.nh_134 cs.nh_135 cs.nh_136 cs.nh_137 cs.nh_138 cs.nh_139 cs.nh_140 cs.nh_141 cs.nh_142 cs.nh_143 cs.nh_144 cs.nh_145 cs.nh_146 cs.nh_147 cs.nh_148 cs.nh_149 cs.nh_150 cs.nh_151 cs.nh_152 cs.nh_153 cs.nh_154 cs.nh_155 cs.nh_156 cs.nh_157 cs.nh_158 cs.nh_159 cs.nh_161 cs.nh_162 cs.nh_163 cs.nh_166 cs.nh_170 cs.nh_171 cs.nh_172 cs.nh_173 cs.nh_174
+ 0.000000 1013.0814  62.0730  52.3706  64.4141  59.7876  60.6895  56.4612  56.0177  54.5460  59.4574  51.2386  61.2705  54.6279  44.4008  53.6066  62.8793  55.2506  44.2748  54.7176  60.9648  55.9357  56.8561  55.1100  53.3832  57.3599  52.2858  55.6170  57.6320  53.6237  64.1859  59.1146  66.8504  55.7816  59.1297  55.0358  60.1082  58.8098  53.1024  56.0514  62.1973  63.4745  45.1798  59.3758  56.6716  44.5722  54.6005  44.9704  56.6053  59.5694  45.0356  60.4508  58.9297  47.1719  55.0006  59.9820  60.2707  62.1040  45.2081  57.6841  53.4727  55.3544  42.8480  42.5401  54.1793  54.6083  62.7617  55.5675  46.0565  52.5086  44.6131  62.5572  46.5933  45.1529  55.6627  56.6477  61.8732  55.7690  42.8481  59.9596  53.4032  54.6849  55.3881  56.1838  57.8858  52.5569  57.1622  64.5357  52.4396  54.6890  47.4524  62.0883  44.6830  62.0633  47.0488  59.8558  53.1051  56.3402  52.8115  53.3327  51.0332  50.5402  42.9157  62.4401  54.7638  59.5683  53.4703  44.6323  56.9864  57.1090  56.4832  54.5707  58.8601  60.8052  50.6850  58.2295  58.9436  59.6869  62.1288  56.3130  55.7668  45.6907  54.5937  46.7158  61.6273  62.6807  57.4521  44.6169  54.1529  63.3919  57.6454  54.4584  45.2619  58.4232  55.3268  62.9283  65.4154  59.9676  54.0022  57.6069  57.9718  57.9466  57.2478  43.3471  55.5671  60.0078  54.7207  44.1864  56.3142  59.1332  57.8378  53.6647  56.1680  60.7657  59.6687  60.7829  51.6378  51.7308  44.0697  55.4698  53.8065  56.7803  54.2518  53.5152  42.7173  34.2935  38.9560  71.7692  34.8105  42.2815  42.6475  39.8615  21.4641  34.0953  38.3343  31.3004  43.6637  32.1270  34.0910  65.4808  42.5996  32.8106  43.4993  37.4648  18.2173  39.0665  33.9571  42.3417  31.5823  68.1929  18.4252  29.1053  37.8818  39.6420  30.5441  18.7745  41.5872  63.1815  68.7831  29.3328  30.2940  40.9597  39.1193  30.4894  64.3028  35.9551  32.1672  41.9340  33.8120  39.1239  38.6120  31.7078  39.5737  69.6233  35.1305  65.8679  37.9439  29.6274  36.1361  42.1595  30.7558  40.4338  31.0274  42.1341  40.1402  42.9262  35.9847  71.0143  43.1202  65.8522  32.5358  18.9062  36.3856  69.8388  38.8160  43.1795  42.1614  69.1089  21.0225  32.4566  69.0535  29.7293  28.4007  40.7144  40.0883  35.0383  34.0604  31.3944  42.0017  35.3679  31.5927  33.6763  32.0540  31.2283  38.1079  31.1414  29.1736  18.4045  32.6333  29.8872  29.9568  38.5282  66.6852  28.9446  38.8032  31.8673  69.4445  63.3758  35.8764  32.2697  71.7768  19.5416  44.0420  45.3093  65.5461  39.6253  44.2620  41.4544  19.3536   8.3957   8.1850   8.6174   8.4311   8.4698   9.4172   9.4357   9.3422   9.2058   8.5830   9.3774   7.9916   7.7049   9.1777   7.8817   8.2137   8.8237   8.1913   9.2700   9.0401   8.5157   8.8467   8.1997   7.7400   8.0808   8.9451   9.5505   8.2110   7.6817   8.0431   7.6380   8.4804   8.0247   7.6566   7.9399   7.5730   7.4158   7.9819   8.1001   7.6811   6.8588   8.2227   8.0768   7.7986   9.0459   8.6425   8.9603   7.9167   7.6702   9.1136   9.0895   9.7480   8.3978   8.3262   9.4120   8.3649   8.2580   9.6062   7.4950   7.7444   8.4156   8.0758   7.9342   9.1375   8.1636   8.4142   8.3072   6.5553   8.3238   8.6894   7.7238   7.5063   8.9386   7.9572   8.5430   9.4437   8.7465   9.0710   7.9079   8.1600   7.5841   8.3451   8.5533   9.7117   8.2717   8.0202   9.4400   7.4334   8.0380   8.1838   8.7479   8.7010   7.7943   9.4019   8.4863   7.5692   8.4988   8.5786   8.1206   8.5501   9.1860   8.8830   8.9938   8.0680   8.4629   8.3741   8.3597   7.9878   7.3238   7.9658   8.9112   7.6021   8.5525   8.2974   8.5990   8.8953   7.1499   8.7190   9.2615   8.7506   7.9448   8.7722   8.1897   8.1964   7.7856   7.8119   8.0917   7.8036   7.5600   8.2220   7.7435   8.1129   7.5616   8.5914   8.7952   8.1160   8.3918   8.0326   8.6030   9.2801   7.7925   8.6205   8.8916   8.5474   8.4714   8.8153   8.1732   6.4789   8.4998   8.5258   8.2121   8.9398   8.6149   7.0899   8.0692   8.3545 116.6917 121.9061 114.8210 119.9072 121.5679 121.6885 130.2137 125.6218 130.5292 122.4966 126.2649 109.6861 120.4035 126.1071 106.7697 122.4389 121.7302 117.9992 121.6864 124.5624 124.7408 122.5229 126.5565 119.2434 118.2687 120.1211 120.3845 120.9808 121.9289 120.6255 117.5547 119.4492 116.7121 119.1615 119.0706 116.5967 107.6052 109.7047 121.1808 119.2694 109.3030 112.2763 103.9378 115.8001 126.7133 115.9155 120.1166 125.7753 114.6917 122.0587 125.3996 129.2847 112.5521 120.4718 115.2389 126.9213 109.2366 109.7863 123.1087 117.5304 111.6851 119.2766 109.9262 113.6248 107.2724 110.6063 113.5361 113.1287 121.9704 115.4866 113.5072 115.6137 107.4064 123.0130 114.1355 117.5177 118.8653 123.1015 126.3749 117.0123 117.7268 123.3323 121.2933 121.6426 115.4662 109.2846 111.8716 112.0048 118.4938 125.8526 120.0810 123.2486 121.4652 110.8560 121.4476 113.0542 121.9194 110.3623 113.8371 123.4559 122.0497 117.4059 119.6587 116.4098 122.5613 125.3714 114.8163 126.9769 116.0347 120.5567 124.5869 111.9776 118.9669 121.5854 128.5910 121.6831 106.8839 121.7132 125.4271 128.3934 117.8734 111.0565 119.3786 116.2950 118.4535 122.6227 119.6257 121.3351 117.0224 114.4115 116.4048 116.7356 104.7579 113.5644 124.0207 117.2110 109.6830 122.4882 115.3622 116.3337 118.3502 122.7588 129.0088 117.9083 122.6277 126.7317 113.0749 107.3157 125.3176 123.5251 115.4580 120.3197 117.9884 114.7198 124.3792 107.8476
diff --git a/regtest/basic/rt45/plumed.dat b/regtest/basic/rt45/plumed.dat
index f6897bcc198cfe2856d1e21bb78b05ec2e12b9c8..e044a22cda9d016f27757e0be850f097d7058f1e 100644
--- a/regtest/basic/rt45/plumed.dat
+++ b/regtest/basic/rt45/plumed.dat
@@ -9,8 +9,11 @@ RESTRAINT ARG=st.sqdevsum,ste.corr AT=0,1 KAPPA=0,0 SLOPE=1,1
 
 DUMPFORCES ARG=(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) FILE=forces
 
-PRINT ARG=(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) STRIDE=1 FILE=colvar FMT=%8.4f
+csa: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT
+RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0
+
+PRINT ARG=csa,(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) STRIDE=1 FILE=colvar FMT=%8.4f
 PRINT ARG=ens.* STRIDE=1 FILE=ecolvar FMT=%8.4f
 
-#csn: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOEXP NOPBC NUMERICAL_DERIVATIVES 
-#DUMPDERIVATIVES ARG=cs.ca_4,csn.ca_4  FILE=derivatives1 FMT=%8.2f STRIDE=1
+#csn: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT NUMERICAL_DERIVATIVES 
+#DUMPDERIVATIVES ARG=csa,csn  FILE=derivatives1 FMT=%8.2f STRIDE=1
diff --git a/regtest/basic/rt71/plumed.dat b/regtest/basic/rt71/plumed.dat
index 84207505a66767b7ed21ed1762bce5adeeaaaa8e..c4ecf3c5b0ad12fd78f97f8ab658f3dc0d859bfa 100644
--- a/regtest/basic/rt71/plumed.dat
+++ b/regtest/basic/rt71/plumed.dat
@@ -5,7 +5,7 @@ d: DISTANCE ATOMS=at,2 COMPONENTS NOPBC
 
 # alternative calculation:
 p: POSITION ATOM=2 NOPBC
-one: CONSTANT VALUES=1.0
+one: CONSTANT VALUE=1.0
 dx: COMBINE ARG=p.x,one COEFFICIENTS=1,-1 PERIODIC=NO
 dy: COMBINE ARG=p.y,one COEFFICIENTS=1,-2 PERIODIC=NO
 dz: COMBINE ARG=p.z,one COEFFICIENTS=1,-3 PERIODIC=NO
diff --git a/regtest/basic/rt71b/plumed.dat b/regtest/basic/rt71b/plumed.dat
index 09ac6ee9b69e0dac54d266091eaefecad11762f8..265eac843d90995bbc95df59368a45edaecb68a6 100644
--- a/regtest/basic/rt71b/plumed.dat
+++ b/regtest/basic/rt71b/plumed.dat
@@ -5,7 +5,7 @@ d: DISTANCE ATOMS=at,2 SCALED_COMPONENTS NOPBC
 
 # alternative calculation:
 p: POSITION ATOM=2 NOPBC SCALED_COMPONENTS
-one: CONSTANT VALUES=1.0
+one: CONSTANT VALUE=1.0
 da: COMBINE ARG=p.a,one COEFFICIENTS=1,-0.1 PERIODIC=NO
 db: COMBINE ARG=p.b,one COEFFICIENTS=1,-0.2 PERIODIC=NO
 dc: COMBINE ARG=p.c,one COEFFICIENTS=1,-0.3 PERIODIC=NO
diff --git a/regtest/basic/rt75/COLVAR.reference b/regtest/basic/rt75/COLVAR.reference
new file mode 100644
index 0000000000000000000000000000000000000000..20d901b41e440dde3085298d7489bda2bd44f935
--- /dev/null
+++ b/regtest/basic/rt75/COLVAR.reference
@@ -0,0 +1,7 @@
+#! FIELDS time jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 jccg.j_0 jncg.j_0
+ 0.000000 -0.165193 -1.339229 -0.840657 -1.003980 -0.458363 5.627412 1.606019 1.479049 2.444987 2.041174 1.947641 1.486359 1.690691 0.326233
+ 0.004000 -0.431634 -1.484583 -0.696846 -1.024755 -0.488398 9.297754 1.493519 1.590062 3.015280 2.107887 1.895979 1.573490 0.954311 0.577734
+ 0.008000 -0.165020 -1.056248 -0.876802 -1.116148 -0.505327 5.104864 1.728222 1.822825 2.321177 1.634845 1.701342 1.685891 1.237624 0.541562
+ 0.012000 -0.203041 -1.121053 -0.501629 -1.365083 -0.304432 7.090594 1.688982 1.692448 4.004316 1.981077 1.480986 2.135740 1.059679 0.747144
+ 0.016000 -0.171242 -0.869570 -1.267723 -1.492463 -0.289760 6.108415 1.534603 2.345327 1.506578 3.205847 1.604126 2.275812 0.873080 0.655934
+ 0.020000 -0.261570 -0.949521 -0.612335 -1.115699 -0.368504 2.592549 1.506483 2.095660 3.410775 1.487585 1.702164 1.686651 0.883421 0.612206
diff --git a/regtest/basic/rt75/Makefile b/regtest/basic/rt75/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt75/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt75/config b/regtest/basic/rt75/config
new file mode 100644
index 0000000000000000000000000000000000000000..77a86251071317f00a4dc61e886434f37a314c16
--- /dev/null
+++ b/regtest/basic/rt75/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc"
diff --git a/regtest/basic/rt75/deriv-jccg.reference b/regtest/basic/rt75/deriv-jccg.reference
new file mode 100644
index 0000000000000000000000000000000000000000..da612488d72c9657ecd1820f812f48062ebb46dd
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jccg.reference
@@ -0,0 +1,163 @@
+#! FIELDS time parameter jccg.j_0 djccg.j_0
+ 0.000000 0   -7.114   -7.114
+ 0.000000 1    6.216    6.216
+ 0.000000 2    2.724    2.724
+ 0.000000 3    7.114    7.114
+ 0.000000 4   -6.216   -6.216
+ 0.000000 5   -2.724   -2.724
+ 0.000000 6    4.456    4.456
+ 0.000000 7   -2.409   -2.409
+ 0.000000 8    4.336    4.336
+ 0.000000 9   -4.456   -4.456
+ 0.000000 10    2.409    2.409
+ 0.000000 11   -4.336   -4.336
+ 0.000000 12   -2.712   -2.712
+ 0.000000 13   -0.431   -0.431
+ 0.000000 14  -10.358  -10.358
+ 0.000000 15    2.712    2.712
+ 0.000000 16    0.431    0.431
+ 0.000000 17   10.358   10.358
+ 0.000000 18   -0.585   -0.585
+ 0.000000 19    0.245    0.245
+ 0.000000 20   -0.861   -0.861
+ 0.000000 21    0.245    0.245
+ 0.000000 22    0.009    0.009
+ 0.000000 23    0.813    0.813
+ 0.000000 24   -0.861   -0.861
+ 0.000000 25    0.813    0.813
+ 0.000000 26    0.576    0.576
+ 0.004000 0   -7.871   -7.871
+ 0.004000 1    6.048    6.048
+ 0.004000 2    5.941    5.941
+ 0.004000 3    7.871    7.871
+ 0.004000 4   -6.048   -6.048
+ 0.004000 5   -5.941   -5.941
+ 0.004000 6    7.114    7.113
+ 0.004000 7   -5.065   -5.065
+ 0.004000 8    1.739    1.739
+ 0.004000 9   -7.114   -7.113
+ 0.004000 10    5.065    5.065
+ 0.004000 11   -1.739   -1.739
+ 0.004000 12   -8.140   -8.140
+ 0.004000 13    5.454    5.454
+ 0.004000 14   -8.030   -8.030
+ 0.004000 15    8.140    8.140
+ 0.004000 16   -5.454   -5.454
+ 0.004000 17    8.030    8.030
+ 0.004000 18   -0.994   -0.994
+ 0.004000 19    0.714    0.714
+ 0.004000 20   -0.140   -0.140
+ 0.004000 21    0.714    0.714
+ 0.004000 22   -0.508   -0.508
+ 0.004000 23    0.187    0.187
+ 0.004000 24   -0.140   -0.140
+ 0.004000 25    0.187    0.187
+ 0.004000 26    1.502    1.502
+ 0.008000 0   -7.408   -7.408
+ 0.008000 1    8.224    8.224
+ 0.008000 2    4.889    4.889
+ 0.008000 3    7.408    7.408
+ 0.008000 4   -8.224   -8.224
+ 0.008000 5   -4.889   -4.889
+ 0.008000 6    6.279    6.279
+ 0.008000 7   -4.652   -4.652
+ 0.008000 8    3.829    3.829
+ 0.008000 9   -6.279   -6.279
+ 0.008000 10    4.652    4.652
+ 0.008000 11   -3.829   -3.829
+ 0.008000 12   -7.173   -7.173
+ 0.008000 13    3.434    3.434
+ 0.008000 14  -10.838  -10.838
+ 0.008000 15    7.173    7.173
+ 0.008000 16   -3.434   -3.434
+ 0.008000 17   10.838   10.838
+ 0.008000 18   -0.938   -0.938
+ 0.008000 19    0.736    0.736
+ 0.008000 20   -0.429   -0.429
+ 0.008000 21    0.736    0.736
+ 0.008000 22   -0.445   -0.445
+ 0.008000 23    0.796    0.796
+ 0.008000 24   -0.429   -0.429
+ 0.008000 25    0.796    0.796
+ 0.008000 26    1.383    1.383
+ 0.012000 0   -8.237   -8.237
+ 0.012000 1    6.666    6.666
+ 0.012000 2    5.429    5.429
+ 0.012000 3    8.237    8.237
+ 0.012000 4   -6.666   -6.666
+ 0.012000 5   -5.429   -5.429
+ 0.012000 6    6.461    6.461
+ 0.012000 7   -4.398   -4.398
+ 0.012000 8    2.129    2.129
+ 0.012000 9   -6.461   -6.461
+ 0.012000 10    4.398    4.398
+ 0.012000 11   -2.129   -2.129
+ 0.012000 12   -7.592   -7.592
+ 0.012000 13    4.303    4.303
+ 0.012000 14   -9.149   -9.149
+ 0.012000 15    7.592    7.592
+ 0.012000 16   -4.303   -4.303
+ 0.012000 17    9.149    9.149
+ 0.012000 18   -1.049   -1.049
+ 0.012000 19    0.715    0.715
+ 0.012000 20   -0.340   -0.340
+ 0.012000 21    0.715    0.715
+ 0.012000 22   -0.460   -0.460
+ 0.012000 23    0.442    0.442
+ 0.012000 24   -0.340   -0.340
+ 0.012000 25    0.442    0.442
+ 0.012000 26    1.509    1.509
+ 0.016000 0   -7.845   -7.845
+ 0.016000 1    5.079    5.079
+ 0.016000 2    6.238    6.238
+ 0.016000 3    7.845    7.845
+ 0.016000 4   -5.079   -5.079
+ 0.016000 5   -6.238   -6.238
+ 0.016000 6    7.501    7.501
+ 0.016000 7   -3.999   -3.999
+ 0.016000 8    0.035    0.035
+ 0.016000 9   -7.501   -7.501
+ 0.016000 10    3.999    3.999
+ 0.016000 11   -0.035   -0.035
+ 0.016000 12   -8.873   -8.873
+ 0.016000 13    3.838    3.838
+ 0.016000 14   -6.291   -6.291
+ 0.016000 15    8.873    8.873
+ 0.016000 16   -3.838   -3.838
+ 0.016000 17    6.291    6.291
+ 0.016000 18   -1.098   -1.098
+ 0.016000 19    0.600    0.600
+ 0.016000 20    0.097    0.097
+ 0.016000 21    0.600    0.600
+ 0.016000 22   -0.299   -0.299
+ 0.016000 23    0.147    0.147
+ 0.016000 24    0.097    0.097
+ 0.016000 25    0.147    0.147
+ 0.016000 26    1.397    1.397
+ 0.020000 0   -7.127   -7.127
+ 0.020000 1    6.138    6.138
+ 0.020000 2    6.593    6.593
+ 0.020000 3    7.127    7.127
+ 0.020000 4   -6.138   -6.138
+ 0.020000 5   -6.593   -6.593
+ 0.020000 6    6.524    6.524
+ 0.020000 7   -5.474   -5.474
+ 0.020000 8   -0.365   -0.365
+ 0.020000 9   -6.524   -6.524
+ 0.020000 10    5.474    5.474
+ 0.020000 11    0.365    0.365
+ 0.020000 12   -7.467   -7.467
+ 0.020000 13    6.096    6.096
+ 0.020000 14   -6.193   -6.193
+ 0.020000 15    7.467    7.467
+ 0.020000 16   -6.096   -6.096
+ 0.020000 17    6.193    6.193
+ 0.020000 18   -0.840   -0.840
+ 0.020000 19    0.706    0.706
+ 0.020000 20    0.062    0.062
+ 0.020000 21    0.706    0.706
+ 0.020000 22   -0.591   -0.591
+ 0.020000 23   -0.016   -0.016
+ 0.020000 24    0.062    0.062
+ 0.020000 25   -0.016   -0.016
+ 0.020000 26    1.432    1.432
diff --git a/regtest/basic/rt75/deriv-jhahn.reference b/regtest/basic/rt75/deriv-jhahn.reference
new file mode 100644
index 0000000000000000000000000000000000000000..84bd74d21e497578c36ecf601f0238572fd864b1
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jhahn.reference
@@ -0,0 +1,811 @@
+#! FIELDS time parameter jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 djhahn.j_0 djhahn.j_1 djhahn.j_2 djhahn.j_3 djhahn.j_4 djhahn.j_5 djhahn.j_6
+ 0.000000 0  -47.834    0.000    0.000    0.000    0.000    0.000    0.000  -47.834    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 1   26.246    0.000    0.000    0.000    0.000    0.000    0.000   26.246    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 2  -25.698    0.000    0.000    0.000    0.000    0.000    0.000  -25.698    0.000    0.000    0.000    0.000    0.000   -0.000
+ 0.000000 3   47.834    0.000    0.000    0.000    0.000    0.000    0.000   47.834    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 4  -26.246    0.000    0.000    0.000    0.000    0.000    0.000  -26.246    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 5   25.698    0.000    0.000    0.000    0.000    0.000    0.000   25.698    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 6  -11.406    0.000    0.000    0.000    0.000    0.000    0.000  -11.406    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 7    1.200    0.000    0.000    0.000    0.000    0.000    0.000    1.200    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 8   -0.140    0.000    0.000    0.000    0.000    0.000    0.000   -0.140    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 9   11.406    0.000    0.000    0.000    0.000    0.000    0.000   11.406    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 10   -1.200    0.000    0.000    0.000    0.000    0.000    0.000   -1.200    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 11    0.140    0.000    0.000    0.000    0.000    0.000    0.000    0.140    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 12   62.744    0.000    0.000    0.000    0.000    0.000    0.000   62.744    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 13  -22.974    0.000    0.000    0.000    0.000    0.000    0.000  -22.974    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 14   20.151    0.000    0.000    0.000    0.000    0.000    0.000   20.152    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 15  -62.744    0.000    0.000    0.000    0.000    0.000    0.000  -62.744    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 16   22.974    0.000    0.000    0.000    0.000    0.000    0.000   22.974    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 17  -20.151    0.000    0.000    0.000    0.000    0.000    0.000  -20.152    0.000    0.000    0.000    0.000    0.000    0.000
+ 0.000000 18    0.000   -0.776    0.000    0.000    0.000    0.000    0.000    0.000   -0.776    0.000    0.000    0.000    0.000    0.000
+ 0.000000 19    0.000    9.486    0.000    0.000    0.000    0.000    0.000    0.000    9.486    0.000    0.000    0.000    0.000    0.000
+ 0.000000 20    0.000  -10.687    0.000    0.000    0.000    0.000    0.000    0.000  -10.687    0.000    0.000    0.000    0.000    0.000
+ 0.000000 21    0.000    0.776    0.000    0.000    0.000    0.000    0.000    0.000    0.776    0.000    0.000    0.000    0.000    0.000
+ 0.000000 22    0.000   -9.486    0.000    0.000    0.000    0.000    0.000    0.000   -9.486    0.000    0.000    0.000    0.000    0.000
+ 0.000000 23    0.000   10.687    0.000    0.000    0.000    0.000    0.000    0.000   10.687    0.000    0.000    0.000    0.000    0.000
+ 0.000000 24    0.000    1.791    0.000    0.000    0.000    0.000    0.000    0.000    1.791    0.000    0.000    0.000    0.000    0.000
+ 0.000000 25    0.000    2.946    0.000    0.000    0.000    0.000    0.000    0.000    2.946    0.000    0.000    0.000    0.000    0.000
+ 0.000000 26    0.000    1.089    0.000    0.000    0.000    0.000    0.000    0.000    1.089    0.000    0.000    0.000    0.000    0.000
+ 0.000000 27    0.000   -1.791    0.000    0.000    0.000    0.000    0.000    0.000   -1.791    0.000    0.000    0.000    0.000    0.000
+ 0.000000 28    0.000   -2.946    0.000    0.000    0.000    0.000    0.000    0.000   -2.946    0.000    0.000    0.000    0.000    0.000
+ 0.000000 29    0.000   -1.089    0.000    0.000    0.000    0.000    0.000    0.000   -1.089    0.000    0.000    0.000    0.000    0.000
+ 0.000000 30    0.000   -3.366    0.000    0.000    0.000    0.000    0.000    0.000   -3.366    0.000    0.000    0.000    0.000    0.000
+ 0.000000 31    0.000  -14.764    0.000    0.000    0.000    0.000    0.000    0.000  -14.764    0.000    0.000    0.000    0.000    0.000
+ 0.000000 32    0.000    6.711    0.000    0.000    0.000    0.000    0.000    0.000    6.711    0.000    0.000    0.000    0.000    0.000
+ 0.000000 33    0.000    3.366    0.000    0.000    0.000    0.000    0.000    0.000    3.366    0.000    0.000    0.000    0.000    0.000
+ 0.000000 34    0.000   14.764    0.000    0.000    0.000    0.000    0.000    0.000   14.764    0.000    0.000    0.000    0.000    0.000
+ 0.000000 35    0.000   -6.711    0.000    0.000    0.000    0.000    0.000    0.000   -6.711    0.000    0.000    0.000    0.000    0.000
+ 0.000000 36    0.000    0.000    0.184    0.000    0.000    0.000    0.000    0.000    0.000    0.184    0.000    0.000    0.000    0.000
+ 0.000000 37    0.000    0.000    0.368    0.000    0.000    0.000    0.000    0.000    0.000    0.368    0.000    0.000    0.000    0.000
+ 0.000000 38    0.000    0.000    0.277    0.000    0.000    0.000    0.000    0.000    0.000    0.277    0.000    0.000    0.000    0.000
+ 0.000000 39    0.000    0.000   -0.184    0.000    0.000    0.000    0.000    0.000    0.000   -0.184    0.000    0.000    0.000    0.000
+ 0.000000 40    0.000    0.000   -0.368    0.000    0.000    0.000    0.000    0.000    0.000   -0.368    0.000    0.000    0.000    0.000
+ 0.000000 41    0.000    0.000   -0.277    0.000    0.000    0.000    0.000    0.000    0.000   -0.277    0.000    0.000    0.000    0.000
+ 0.000000 42    0.000    0.000   -0.098    0.000    0.000    0.000    0.000    0.000    0.000   -0.098    0.000    0.000    0.000    0.000
+ 0.000000 43    0.000    0.000   -0.277    0.000    0.000    0.000    0.000    0.000    0.000   -0.277    0.000    0.000    0.000    0.000
+ 0.000000 44    0.000    0.000   -0.291    0.000    0.000    0.000    0.000    0.000    0.000   -0.291    0.000    0.000    0.000    0.000
+ 0.000000 45    0.000    0.000    0.098    0.000    0.000    0.000    0.000    0.000    0.000    0.098    0.000    0.000    0.000    0.000
+ 0.000000 46    0.000    0.000    0.277    0.000    0.000    0.000    0.000    0.000    0.000    0.277    0.000    0.000    0.000    0.000
+ 0.000000 47    0.000    0.000    0.291    0.000    0.000    0.000    0.000    0.000    0.000    0.291    0.000    0.000    0.000    0.000
+ 0.000000 48    0.000    0.000    0.052    0.000    0.000    0.000    0.000    0.000    0.000    0.052    0.000    0.000    0.000    0.000
+ 0.000000 49    0.000    0.000    0.309    0.000    0.000    0.000    0.000    0.000    0.000    0.309    0.000    0.000    0.000    0.000
+ 0.000000 50    0.000    0.000    0.442    0.000    0.000    0.000    0.000    0.000    0.000    0.442    0.000    0.000    0.000    0.000
+ 0.000000 51    0.000    0.000   -0.052    0.000    0.000    0.000    0.000    0.000    0.000   -0.052    0.000    0.000    0.000    0.000
+ 0.000000 52    0.000    0.000   -0.309    0.000    0.000    0.000    0.000    0.000    0.000   -0.309    0.000    0.000    0.000    0.000
+ 0.000000 53    0.000    0.000   -0.442    0.000    0.000    0.000    0.000    0.000    0.000   -0.442    0.000    0.000    0.000    0.000
+ 0.000000 54    0.000    0.000    0.000   25.213    0.000    0.000    0.000    0.000    0.000    0.000   25.213   -0.000    0.000    0.000
+ 0.000000 55    0.000    0.000    0.000    8.224    0.000    0.000    0.000    0.000    0.000    0.000    8.224    0.000    0.000    0.000
+ 0.000000 56    0.000    0.000    0.000  -21.550    0.000    0.000    0.000    0.000    0.000    0.000  -21.550   -0.000    0.000    0.000
+ 0.000000 57    0.000    0.000    0.000  -25.213    0.000    0.000    0.000    0.000    0.000    0.000  -25.213    0.000    0.000    0.000
+ 0.000000 58    0.000    0.000    0.000   -8.224    0.000    0.000    0.000    0.000    0.000    0.000   -8.224    0.000    0.000    0.000
+ 0.000000 59    0.000    0.000    0.000   21.550    0.000    0.000    0.000    0.000    0.000    0.000   21.550    0.000    0.000    0.000
+ 0.000000 60    0.000    0.000    0.000  -20.458    0.000    0.000    0.000    0.000    0.000    0.000  -20.458    0.000    0.000    0.000
+ 0.000000 61    0.000    0.000    0.000   -7.273    0.000    0.000    0.000    0.000    0.000    0.000   -7.273    0.000    0.000    0.000
+ 0.000000 62    0.000    0.000    0.000   17.722    0.000    0.000    0.000    0.000    0.000    0.000   17.722    0.000    0.000    0.000
+ 0.000000 63    0.000    0.000    0.000   20.458    0.000    0.000    0.000    0.000    0.000    0.000   20.458   -0.000    0.000    0.000
+ 0.000000 64    0.000    0.000    0.000    7.273    0.000    0.000    0.000    0.000    0.000    0.000    7.273    0.000    0.000    0.000
+ 0.000000 65    0.000    0.000    0.000  -17.722    0.000    0.000    0.000    0.000    0.000    0.000  -17.722   -0.000    0.000    0.000
+ 0.000000 66    0.000    0.000    0.000   28.352    0.000    0.000    0.000    0.000    0.000    0.000   28.352    0.000    0.000    0.000
+ 0.000000 67    0.000    0.000    0.000   10.685    0.000    0.000    0.000    0.000    0.000    0.000   10.685    0.000    0.000    0.000
+ 0.000000 68    0.000    0.000    0.000  -24.799    0.000    0.000    0.000    0.000    0.000    0.000  -24.799    0.000    0.000    0.000
+ 0.000000 69    0.000    0.000    0.000  -28.352    0.000    0.000    0.000    0.000    0.000    0.000  -28.352   -0.000    0.000    0.000
+ 0.000000 70    0.000    0.000    0.000  -10.685    0.000    0.000    0.000    0.000    0.000    0.000  -10.685    0.000    0.000    0.000
+ 0.000000 71    0.000    0.000    0.000   24.799    0.000    0.000    0.000    0.000    0.000    0.000   24.799   -0.000    0.000    0.000
+ 0.000000 72    0.000    0.000    0.000    0.000  -22.385    0.000    0.000    0.000    0.000    0.000    0.000  -22.385    0.000    0.000
+ 0.000000 73    0.000    0.000    0.000    0.000   12.350    0.000    0.000    0.000    0.000    0.000    0.000   12.350    0.000    0.000
+ 0.000000 74    0.000    0.000    0.000    0.000    8.105    0.000    0.000    0.000    0.000    0.000    0.000    8.105    0.000    0.000
+ 0.000000 75    0.000    0.000    0.000    0.000   22.385    0.000    0.000    0.000    0.000    0.000    0.000   22.385    0.000    0.000
+ 0.000000 76    0.000    0.000    0.000    0.000  -12.350    0.000    0.000    0.000    0.000    0.000    0.000  -12.350    0.000    0.000
+ 0.000000 77    0.000    0.000    0.000    0.000   -8.105    0.000    0.000    0.000    0.000    0.000    0.000   -8.105    0.000    0.000
+ 0.000000 78    0.000    0.000    0.000    0.000    4.797    0.000    0.000    0.000    0.000    0.000    0.000    4.797    0.000   -0.000
+ 0.000000 79    0.000    0.000    0.000    0.000   -0.045    0.000    0.000    0.000    0.000    0.000    0.000   -0.045    0.000    0.000
+ 0.000000 80    0.000    0.000    0.000    0.000    6.185    0.000    0.000    0.000    0.000    0.000    0.000    6.185    0.000    0.000
+ 0.000000 81    0.000    0.000    0.000    0.000   -4.797    0.000    0.000    0.000    0.000    0.000    0.000   -4.797    0.000    0.000
+ 0.000000 82    0.000    0.000    0.000    0.000    0.045    0.000    0.000    0.000    0.000    0.000    0.000    0.045    0.000    0.000
+ 0.000000 83    0.000    0.000    0.000    0.000   -6.185    0.000    0.000    0.000    0.000    0.000    0.000   -6.185    0.000    0.000
+ 0.000000 84    0.000    0.000    0.000    0.000    5.727    0.000    0.000    0.000    0.000    0.000    0.000    5.727    0.000    0.000
+ 0.000000 85    0.000    0.000    0.000    0.000  -11.295    0.000    0.000    0.000    0.000    0.000    0.000  -11.295    0.000    0.000
+ 0.000000 86    0.000    0.000    0.000    0.000  -26.849    0.000    0.000    0.000    0.000    0.000    0.000  -26.849    0.000    0.000
+ 0.000000 87    0.000    0.000    0.000    0.000   -5.727    0.000    0.000    0.000    0.000    0.000    0.000   -5.727    0.000    0.000
+ 0.000000 88    0.000    0.000    0.000    0.000   11.295    0.000    0.000    0.000    0.000    0.000    0.000   11.295    0.000    0.000
+ 0.000000 89    0.000    0.000    0.000    0.000   26.849    0.000    0.000    0.000    0.000    0.000    0.000   26.849    0.000    0.000
+ 0.000000 90    0.000    0.000    0.000    0.000    0.000  -20.109    0.000    0.000    0.000    0.000    0.000    0.000  -20.109    0.000
+ 0.000000 91    0.000    0.000    0.000    0.000    0.000   15.631    0.000    0.000    0.000    0.000    0.000    0.000   15.631    0.000
+ 0.000000 92    0.000    0.000    0.000    0.000    0.000   -0.983    0.000    0.000    0.000    0.000    0.000    0.000   -0.983    0.000
+ 0.000000 93    0.000    0.000    0.000    0.000    0.000   20.109    0.000    0.000    0.000    0.000    0.000    0.000   20.109    0.000
+ 0.000000 94    0.000    0.000    0.000    0.000    0.000  -15.631    0.000    0.000    0.000    0.000    0.000    0.000  -15.631    0.000
+ 0.000000 95    0.000    0.000    0.000    0.000    0.000    0.983    0.000    0.000    0.000    0.000    0.000    0.000    0.983    0.000
+ 0.000000 96    0.000    0.000    0.000    0.000    0.000   18.528    0.000    0.000    0.000    0.000    0.000    0.000   18.528    0.000
+ 0.000000 97    0.000    0.000    0.000    0.000    0.000  -12.174    0.000    0.000    0.000    0.000    0.000    0.000  -12.174    0.000
+ 0.000000 98    0.000    0.000    0.000    0.000    0.000   -0.235    0.000    0.000    0.000    0.000    0.000    0.000   -0.235    0.000
+ 0.000000 99    0.000    0.000    0.000    0.000    0.000  -18.528    0.000    0.000    0.000    0.000    0.000    0.000  -18.528    0.000
+ 0.000000 100    0.000    0.000    0.000    0.000    0.000   12.174    0.000    0.000    0.000    0.000    0.000    0.000   12.174    0.000
+ 0.000000 101    0.000    0.000    0.000    0.000    0.000    0.235    0.000    0.000    0.000    0.000    0.000    0.000    0.235    0.000
+ 0.000000 102    0.000    0.000    0.000    0.000    0.000  -25.468    0.000    0.000    0.000    0.000    0.000    0.000  -25.468    0.000
+ 0.000000 103    0.000    0.000    0.000    0.000    0.000   14.791    0.000    0.000    0.000    0.000    0.000    0.000   14.791    0.000
+ 0.000000 104    0.000    0.000    0.000    0.000    0.000    1.317    0.000    0.000    0.000    0.000    0.000    0.000    1.317    0.000
+ 0.000000 105    0.000    0.000    0.000    0.000    0.000   25.468    0.000    0.000    0.000    0.000    0.000    0.000   25.468    0.000
+ 0.000000 106    0.000    0.000    0.000    0.000    0.000  -14.791    0.000    0.000    0.000    0.000    0.000    0.000  -14.791    0.000
+ 0.000000 107    0.000    0.000    0.000    0.000    0.000   -1.317    0.000    0.000    0.000    0.000    0.000    0.000   -1.317    0.000
+ 0.000000 108    0.000    0.000    0.000    0.000    0.000    0.000   -1.075    0.000    0.000    0.000    0.000    0.000    0.000   -1.075
+ 0.000000 109    0.000    0.000    0.000    0.000    0.000    0.000   -2.719    0.000    0.000    0.000    0.000    0.000    0.000   -2.719
+ 0.000000 110    0.000    0.000    0.000    0.000    0.000    0.000    1.370    0.000    0.000    0.000    0.000    0.000    0.000    1.370
+ 0.000000 111    0.000    0.000    0.000    0.000    0.000    0.000    1.075    0.000    0.000    0.000    0.000    0.000    0.000    1.075
+ 0.000000 112    0.000    0.000    0.000    0.000    0.000    0.000    2.719    0.000    0.000    0.000    0.000    0.000    0.000    2.719
+ 0.000000 113    0.000    0.000    0.000    0.000    0.000    0.000   -1.370    0.000    0.000    0.000    0.000    0.000    0.000   -1.370
+ 0.000000 114    0.000    0.000    0.000    0.000    0.000    0.000   -0.007    0.000    0.000    0.000    0.000    0.000    0.000   -0.007
+ 0.000000 115    0.000    0.000    0.000    0.000    0.000    0.000    0.096    0.000    0.000    0.000    0.000    0.000    0.000    0.096
+ 0.000000 116    0.000    0.000    0.000    0.000    0.000    0.000    0.863    0.000    0.000    0.000    0.000    0.000    0.000    0.863
+ 0.000000 117    0.000    0.000    0.000    0.000    0.000    0.000    0.007    0.000    0.000    0.000    0.000    0.000    0.000    0.007
+ 0.000000 118    0.000    0.000    0.000    0.000    0.000    0.000   -0.096    0.000    0.000    0.000    0.000    0.000    0.000   -0.096
+ 0.000000 119    0.000    0.000    0.000    0.000    0.000    0.000   -0.863    0.000    0.000    0.000    0.000    0.000    0.000   -0.863
+ 0.000000 120    0.000    0.000    0.000    0.000    0.000    0.000    0.741    0.000    0.000    0.000    0.000    0.000    0.000    0.741
+ 0.000000 121    0.000    0.000    0.000    0.000    0.000    0.000    1.559    0.000    0.000    0.000    0.000    0.000    0.000    1.559
+ 0.000000 122    0.000    0.000    0.000    0.000    0.000    0.000   -3.336    0.000    0.000    0.000    0.000    0.000    0.000   -3.336
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+ 0.020000 61    0.000    0.000    0.000  -10.713    0.000    0.000    0.000    0.000    0.000    0.000  -10.713    0.000    0.000    0.000
+ 0.020000 62    0.000    0.000    0.000   25.766    0.000    0.000    0.000    0.000    0.000    0.000   25.766    0.000    0.000    0.000
+ 0.020000 63    0.000    0.000    0.000   25.888    0.000    0.000    0.000    0.000    0.000    0.000   25.888    0.000    0.000    0.000
+ 0.020000 64    0.000    0.000    0.000   10.713    0.000    0.000    0.000    0.000    0.000    0.000   10.713    0.000    0.000    0.000
+ 0.020000 65    0.000    0.000    0.000  -25.766    0.000    0.000    0.000    0.000    0.000    0.000  -25.766    0.000    0.000   -0.000
+ 0.020000 66    0.000    0.000    0.000   34.274    0.000    0.000    0.000    0.000    0.000    0.000   34.274    0.000    0.000    0.000
+ 0.020000 67    0.000    0.000    0.000   10.656    0.000    0.000    0.000    0.000    0.000    0.000   10.656    0.000    0.000    0.000
+ 0.020000 68    0.000    0.000    0.000  -33.917    0.000    0.000    0.000    0.000    0.000    0.000  -33.917    0.000    0.000   -0.000
+ 0.020000 69    0.000    0.000    0.000  -34.274    0.000    0.000    0.000    0.000    0.000    0.000  -34.274    0.000    0.000    0.000
+ 0.020000 70    0.000    0.000    0.000  -10.656    0.000    0.000    0.000    0.000    0.000    0.000  -10.656    0.000    0.000   -0.000
+ 0.020000 71    0.000    0.000    0.000   33.917    0.000    0.000    0.000    0.000    0.000    0.000   33.917    0.000    0.000    0.000
+ 0.020000 72    0.000    0.000    0.000    0.000    2.658    0.000    0.000    0.000    0.000    0.000    0.000    2.658    0.000    0.000
+ 0.020000 73    0.000    0.000    0.000    0.000   -1.563    0.000    0.000    0.000    0.000    0.000    0.000   -1.563    0.000    0.000
+ 0.020000 74    0.000    0.000    0.000    0.000   -1.955    0.000    0.000    0.000    0.000    0.000    0.000   -1.955    0.000   -0.000
+ 0.020000 75    0.000    0.000    0.000    0.000   -2.658    0.000    0.000    0.000    0.000    0.000    0.000   -2.658    0.000    0.000
+ 0.020000 76    0.000    0.000    0.000    0.000    1.563    0.000    0.000    0.000    0.000    0.000    0.000    1.563    0.000    0.000
+ 0.020000 77    0.000    0.000    0.000    0.000    1.955    0.000    0.000    0.000    0.000    0.000    0.000    1.955    0.000    0.000
+ 0.020000 78    0.000    0.000    0.000    0.000   -0.481    0.000    0.000    0.000    0.000    0.000    0.000   -0.481    0.000    0.000
+ 0.020000 79    0.000    0.000    0.000    0.000    0.160    0.000    0.000    0.000    0.000    0.000    0.000    0.160    0.000    0.000
+ 0.020000 80    0.000    0.000    0.000    0.000   -0.527    0.000    0.000    0.000    0.000    0.000    0.000   -0.527    0.000   -0.000
+ 0.020000 81    0.000    0.000    0.000    0.000    0.481    0.000    0.000    0.000    0.000    0.000    0.000    0.481    0.000    0.000
+ 0.020000 82    0.000    0.000    0.000    0.000   -0.160    0.000    0.000    0.000    0.000    0.000    0.000   -0.160    0.000    0.000
+ 0.020000 83    0.000    0.000    0.000    0.000    0.527    0.000    0.000    0.000    0.000    0.000    0.000    0.527    0.000    0.000
+ 0.020000 84    0.000    0.000    0.000    0.000   -1.242    0.000    0.000    0.000    0.000    0.000    0.000   -1.242    0.000    0.000
+ 0.020000 85    0.000    0.000    0.000    0.000    1.111    0.000    0.000    0.000    0.000    0.000    0.000    1.111    0.000    0.000
+ 0.020000 86    0.000    0.000    0.000    0.000    3.640    0.000    0.000    0.000    0.000    0.000    0.000    3.640    0.000   -0.000
+ 0.020000 87    0.000    0.000    0.000    0.000    1.242    0.000    0.000    0.000    0.000    0.000    0.000    1.242    0.000    0.000
+ 0.020000 88    0.000    0.000    0.000    0.000   -1.111    0.000    0.000    0.000    0.000    0.000    0.000   -1.111    0.000    0.000
+ 0.020000 89    0.000    0.000    0.000    0.000   -3.640    0.000    0.000    0.000    0.000    0.000    0.000   -3.640    0.000    0.000
+ 0.020000 90    0.000    0.000    0.000    0.000    0.000  -14.567    0.000    0.000    0.000    0.000    0.000    0.000  -14.567    0.000
+ 0.020000 91    0.000    0.000    0.000    0.000    0.000    9.909    0.000    0.000    0.000    0.000    0.000    0.000    9.909    0.000
+ 0.020000 92    0.000    0.000    0.000    0.000    0.000   -2.265    0.000    0.000    0.000    0.000    0.000    0.000   -2.265    0.000
+ 0.020000 93    0.000    0.000    0.000    0.000    0.000   14.567    0.000    0.000    0.000    0.000    0.000    0.000   14.567    0.000
+ 0.020000 94    0.000    0.000    0.000    0.000    0.000   -9.909    0.000    0.000    0.000    0.000    0.000    0.000   -9.909    0.000
+ 0.020000 95    0.000    0.000    0.000    0.000    0.000    2.265    0.000    0.000    0.000    0.000    0.000    0.000    2.265   -0.000
+ 0.020000 96    0.000    0.000    0.000    0.000    0.000   11.558    0.000    0.000    0.000    0.000    0.000    0.000   11.558    0.000
+ 0.020000 97    0.000    0.000    0.000    0.000    0.000   -5.912    0.000    0.000    0.000    0.000    0.000    0.000   -5.912   -0.000
+ 0.020000 98    0.000    0.000    0.000    0.000    0.000    1.004    0.000    0.000    0.000    0.000    0.000    0.000    1.004    0.000
+ 0.020000 99    0.000    0.000    0.000    0.000    0.000  -11.558    0.000    0.000    0.000    0.000    0.000    0.000  -11.558    0.000
+ 0.020000 100    0.000    0.000    0.000    0.000    0.000    5.912    0.000    0.000    0.000    0.000    0.000    0.000    5.912    0.000
+ 0.020000 101    0.000    0.000    0.000    0.000    0.000   -1.004    0.000    0.000    0.000    0.000    0.000    0.000   -1.004   -0.000
+ 0.020000 102    0.000    0.000    0.000    0.000    0.000  -18.571    0.000    0.000    0.000    0.000    0.000    0.000  -18.571    0.000
+ 0.020000 103    0.000    0.000    0.000    0.000    0.000    7.259    0.000    0.000    0.000    0.000    0.000    0.000    7.259    0.000
+ 0.020000 104    0.000    0.000    0.000    0.000    0.000   -0.701    0.000    0.000    0.000    0.000    0.000    0.000   -0.701   -0.000
+ 0.020000 105    0.000    0.000    0.000    0.000    0.000   18.571    0.000    0.000    0.000    0.000    0.000    0.000   18.571    0.000
+ 0.020000 106    0.000    0.000    0.000    0.000    0.000   -7.259    0.000    0.000    0.000    0.000    0.000    0.000   -7.259   -0.000
+ 0.020000 107    0.000    0.000    0.000    0.000    0.000    0.701    0.000    0.000    0.000    0.000    0.000    0.000    0.701    0.000
+ 0.020000 108    0.000    0.000    0.000    0.000    0.000    0.000    4.290    0.000    0.000    0.000    0.000    0.000    0.000    4.290
+ 0.020000 109    0.000    0.000    0.000    0.000    0.000    0.000   16.721    0.000    0.000    0.000    0.000    0.000    0.000   16.721
+ 0.020000 110    0.000    0.000    0.000    0.000    0.000    0.000   -3.674    0.000    0.000    0.000    0.000    0.000    0.000   -3.674
+ 0.020000 111    0.000    0.000    0.000    0.000    0.000    0.000   -4.290    0.000    0.000    0.000    0.000    0.000    0.000   -4.290
+ 0.020000 112    0.000    0.000    0.000    0.000    0.000    0.000  -16.721    0.000    0.000    0.000    0.000    0.000    0.000  -16.721
+ 0.020000 113    0.000    0.000    0.000    0.000    0.000    0.000    3.674    0.000    0.000    0.000    0.000    0.000    0.000    3.674
+ 0.020000 114    0.000    0.000    0.000    0.000    0.000    0.000   -0.469    0.000    0.000    0.000    0.000    0.000    0.000   -0.469
+ 0.020000 115    0.000    0.000    0.000    0.000    0.000    0.000    0.089    0.000    0.000    0.000    0.000    0.000    0.000    0.089
+ 0.020000 116    0.000    0.000    0.000    0.000    0.000    0.000   -3.101    0.000    0.000    0.000    0.000    0.000    0.000   -3.101
+ 0.020000 117    0.000    0.000    0.000    0.000    0.000    0.000    0.469    0.000    0.000    0.000    0.000    0.000    0.000    0.469
+ 0.020000 118    0.000    0.000    0.000    0.000    0.000    0.000   -0.089    0.000    0.000    0.000    0.000    0.000    0.000   -0.089
+ 0.020000 119    0.000    0.000    0.000    0.000    0.000    0.000    3.101    0.000    0.000    0.000    0.000    0.000    0.000    3.101
+ 0.020000 120    0.000    0.000    0.000    0.000    0.000    0.000   -2.594    0.000    0.000    0.000    0.000    0.000    0.000   -2.594
+ 0.020000 121    0.000    0.000    0.000    0.000    0.000    0.000  -15.526    0.000    0.000    0.000    0.000    0.000    0.000  -15.526
+ 0.020000 122    0.000    0.000    0.000    0.000    0.000    0.000   12.108    0.000    0.000    0.000    0.000    0.000    0.000   12.108
+ 0.020000 123    0.000    0.000    0.000    0.000    0.000    0.000    2.594    0.000    0.000    0.000    0.000    0.000    0.000    2.594
+ 0.020000 124    0.000    0.000    0.000    0.000    0.000    0.000   15.526    0.000    0.000    0.000    0.000    0.000    0.000   15.526
+ 0.020000 125    0.000    0.000    0.000    0.000    0.000    0.000  -12.108    0.000    0.000    0.000    0.000    0.000    0.000  -12.108
+ 0.020000 126    0.893    0.346    0.288   -0.347   -0.062    0.329   -0.028    0.893    0.346    0.288   -0.347   -0.062    0.329   -0.028
+ 0.020000 127   -0.187    0.289    0.196   -0.356   -0.004   -0.451    0.082   -0.187    0.289    0.196   -0.356   -0.004   -0.451    0.082
+ 0.020000 128   -0.499    0.097    0.134    0.357   -0.240    0.143   -0.323   -0.499    0.097    0.134    0.357   -0.240    0.143   -0.323
+ 0.020000 129   -0.187    0.289    0.196   -0.356   -0.004   -0.451    0.082   -0.187    0.289    0.196   -0.356   -0.004   -0.451    0.082
+ 0.020000 130   -0.592   -0.215    0.133    0.712    0.019   -0.249    0.689   -0.592   -0.215    0.133    0.712    0.019   -0.249    0.689
+ 0.020000 131    0.710    0.349    0.087    0.307    0.122    0.156   -0.744    0.710    0.349    0.087    0.307    0.122    0.156   -0.744
+ 0.020000 132   -0.499    0.097    0.134    0.357   -0.240    0.143   -0.323   -0.499    0.097    0.134    0.357   -0.240    0.143   -0.323
+ 0.020000 133    0.710    0.349    0.087    0.307    0.122    0.156   -0.744    0.710    0.349    0.087    0.307    0.122    0.156   -0.744
+ 0.020000 134   -0.301   -0.131   -0.421   -0.364    0.043   -0.081   -0.661   -0.301   -0.131   -0.421   -0.364    0.043   -0.081   -0.661
diff --git a/regtest/basic/rt75/deriv-jhan.reference b/regtest/basic/rt75/deriv-jhan.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e597f5f22b25e63650aa128b1364175facbf9b2f
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jhan.reference
@@ -0,0 +1,595 @@
+#! FIELDS time parameter jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 djhan.j_0 djhan.j_1 djhan.j_2 djhan.j_3 djhan.j_4
+ 0.000000 0    0.316    0.000    0.000    0.000    0.000    0.316    0.000    0.000    0.000    0.000
+ 0.000000 1   -0.173    0.000    0.000    0.000    0.000   -0.173    0.000    0.000    0.000    0.000
+ 0.000000 2    0.170    0.000    0.000    0.000    0.000    0.170    0.000    0.000    0.000    0.000
+ 0.000000 3   -0.316    0.000    0.000    0.000    0.000   -0.316    0.000    0.000    0.000    0.000
+ 0.000000 4    0.173    0.000    0.000    0.000    0.000    0.173    0.000    0.000    0.000    0.000
+ 0.000000 5   -0.170    0.000    0.000    0.000    0.000   -0.170    0.000    0.000    0.000    0.000
+ 0.000000 6    0.075    0.000    0.000    0.000    0.000    0.075    0.000    0.000    0.000    0.000
+ 0.000000 7   -0.008    0.000    0.000    0.000    0.000   -0.008    0.000    0.000    0.000    0.000
+ 0.000000 8    0.001    0.000    0.000    0.000    0.000    0.001    0.000    0.000    0.000    0.000
+ 0.000000 9   -0.075    0.000    0.000    0.000    0.000   -0.075    0.000    0.000    0.000    0.000
+ 0.000000 10    0.008    0.000    0.000    0.000    0.000    0.008    0.000    0.000    0.000    0.000
+ 0.000000 11   -0.001    0.000    0.000    0.000    0.000   -0.001    0.000    0.000    0.000    0.000
+ 0.000000 12   -0.415    0.000    0.000    0.000    0.000   -0.415    0.000    0.000    0.000    0.000
+ 0.000000 13    0.152    0.000    0.000    0.000    0.000    0.152    0.000    0.000    0.000    0.000
+ 0.000000 14   -0.133    0.000    0.000    0.000    0.000   -0.133    0.000    0.000    0.000    0.000
+ 0.000000 15    0.415    0.000    0.000    0.000    0.000    0.415    0.000    0.000    0.000    0.000
+ 0.000000 16   -0.152    0.000    0.000    0.000    0.000   -0.152    0.000    0.000    0.000    0.000
+ 0.000000 17    0.133    0.000    0.000    0.000    0.000    0.133    0.000    0.000    0.000    0.000
+ 0.000000 18    0.000    3.408    0.000    0.000    0.000    0.000    3.408    0.000    0.000    0.000
+ 0.000000 19    0.000    6.798    0.000    0.000    0.000    0.000    6.798    0.000    0.000    0.000
+ 0.000000 20    0.000    5.113    0.000    0.000    0.000    0.000    5.113    0.000    0.000    0.000
+ 0.000000 21    0.000   -3.408    0.000    0.000    0.000    0.000   -3.408    0.000    0.000    0.000
+ 0.000000 22    0.000   -6.798    0.000    0.000    0.000    0.000   -6.798    0.000    0.000    0.000
+ 0.000000 23    0.000   -5.113    0.000    0.000    0.000    0.000   -5.113    0.000    0.000    0.000
+ 0.000000 24    0.000   -1.814    0.000    0.000    0.000    0.000   -1.814    0.000    0.000    0.000
+ 0.000000 25    0.000   -5.119    0.000    0.000    0.000    0.000   -5.119    0.000    0.000    0.000
+ 0.000000 26    0.000   -5.381    0.000    0.000    0.000    0.000   -5.381    0.000    0.000    0.000
+ 0.000000 27    0.000    1.814    0.000    0.000    0.000    0.000    1.814    0.000    0.000    0.000
+ 0.000000 28    0.000    5.119    0.000    0.000    0.000    0.000    5.119    0.000    0.000    0.000
+ 0.000000 29    0.000    5.381    0.000    0.000    0.000    0.000    5.381    0.000    0.000    0.000
+ 0.000000 30    0.000    0.956    0.000    0.000    0.000    0.000    0.956    0.000    0.000    0.000
+ 0.000000 31    0.000    5.710    0.000    0.000    0.000    0.000    5.710    0.000    0.000    0.000
+ 0.000000 32    0.000    8.179    0.000    0.000    0.000    0.000    8.179    0.000    0.000    0.000
+ 0.000000 33    0.000   -0.956    0.000    0.000    0.000    0.000   -0.956    0.000    0.000    0.000
+ 0.000000 34    0.000   -5.710    0.000    0.000    0.000    0.000   -5.710    0.000    0.000    0.000
+ 0.000000 35    0.000   -8.179    0.000    0.000    0.000    0.000   -8.179    0.000    0.000    0.000
+ 0.000000 36    0.000    0.000    7.137    0.000    0.000    0.000    0.000    7.137    0.000    0.000
+ 0.000000 37    0.000    0.000    2.328    0.000    0.000    0.000    0.000    2.328    0.000    0.000
+ 0.000000 38    0.000    0.000   -6.100    0.000    0.000    0.000    0.000   -6.100    0.000    0.000
+ 0.000000 39    0.000    0.000   -7.137    0.000    0.000    0.000    0.000   -7.137    0.000    0.000
+ 0.000000 40    0.000    0.000   -2.328    0.000    0.000    0.000    0.000   -2.328    0.000    0.000
+ 0.000000 41    0.000    0.000    6.100    0.000    0.000    0.000    0.000    6.100    0.000    0.000
+ 0.000000 42    0.000    0.000   -5.791    0.000    0.000    0.000    0.000   -5.791    0.000    0.000
+ 0.000000 43    0.000    0.000   -2.059    0.000    0.000    0.000    0.000   -2.059    0.000    0.000
+ 0.000000 44    0.000    0.000    5.016    0.000    0.000    0.000    0.000    5.016    0.000    0.000
+ 0.000000 45    0.000    0.000    5.791    0.000    0.000    0.000    0.000    5.791    0.000    0.000
+ 0.000000 46    0.000    0.000    2.059    0.000    0.000    0.000    0.000    2.059    0.000    0.000
+ 0.000000 47    0.000    0.000   -5.016    0.000    0.000    0.000    0.000   -5.016    0.000    0.000
+ 0.000000 48    0.000    0.000    8.025    0.000    0.000    0.000    0.000    8.025    0.000    0.000
+ 0.000000 49    0.000    0.000    3.024    0.000    0.000    0.000    0.000    3.024    0.000    0.000
+ 0.000000 50    0.000    0.000   -7.020    0.000    0.000    0.000    0.000   -7.019    0.000    0.000
+ 0.000000 51    0.000    0.000   -8.025    0.000    0.000    0.000    0.000   -8.025    0.000    0.000
+ 0.000000 52    0.000    0.000   -3.024    0.000    0.000    0.000    0.000   -3.024    0.000    0.000
+ 0.000000 53    0.000    0.000    7.020    0.000    0.000    0.000    0.000    7.019    0.000    0.000
+ 0.000000 54    0.000    0.000    0.000   -7.882    0.000    0.000    0.000    0.000   -7.882    0.000
+ 0.000000 55    0.000    0.000    0.000    6.127    0.000    0.000    0.000    0.000    6.127    0.000
+ 0.000000 56    0.000    0.000    0.000   -0.385    0.000    0.000    0.000    0.000   -0.385    0.000
+ 0.000000 57    0.000    0.000    0.000    7.882    0.000    0.000    0.000    0.000    7.882    0.000
+ 0.000000 58    0.000    0.000    0.000   -6.127    0.000    0.000    0.000    0.000   -6.127    0.000
+ 0.000000 59    0.000    0.000    0.000    0.385    0.000    0.000    0.000    0.000    0.385    0.000
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+ 0.020000 53    0.000    0.000    6.837    0.000    0.000    0.000    0.000    6.837    0.000    0.000
+ 0.020000 54    0.000    0.000    0.000   -7.948    0.000    0.000    0.000    0.000   -7.948    0.000
+ 0.020000 55    0.000    0.000    0.000    5.406    0.000    0.000    0.000    0.000    5.406    0.000
+ 0.020000 56    0.000    0.000    0.000   -1.236    0.000    0.000    0.000    0.000   -1.236   -0.000
+ 0.020000 57    0.000    0.000    0.000    7.948    0.000    0.000    0.000    0.000    7.948    0.000
+ 0.020000 58    0.000    0.000    0.000   -5.406    0.000    0.000    0.000    0.000   -5.406    0.000
+ 0.020000 59    0.000    0.000    0.000    1.236    0.000    0.000    0.000    0.000    1.236   -0.000
+ 0.020000 60    0.000    0.000    0.000    6.306    0.000    0.000    0.000    0.000    6.306    0.000
+ 0.020000 61    0.000    0.000    0.000   -3.226    0.000    0.000    0.000    0.000   -3.226   -0.000
+ 0.020000 62    0.000    0.000    0.000    0.548    0.000    0.000    0.000    0.000    0.548    0.000
+ 0.020000 63    0.000    0.000    0.000   -6.306    0.000    0.000    0.000    0.000   -6.306    0.000
+ 0.020000 64    0.000    0.000    0.000    3.226    0.000    0.000    0.000    0.000    3.226    0.000
+ 0.020000 65    0.000    0.000    0.000   -0.548    0.000    0.000    0.000    0.000   -0.548   -0.000
+ 0.020000 66    0.000    0.000    0.000  -10.132    0.000    0.000    0.000    0.000  -10.132    0.000
+ 0.020000 67    0.000    0.000    0.000    3.961    0.000    0.000    0.000    0.000    3.961    0.000
+ 0.020000 68    0.000    0.000    0.000   -0.382    0.000    0.000    0.000    0.000   -0.382   -0.000
+ 0.020000 69    0.000    0.000    0.000   10.132    0.000    0.000    0.000    0.000   10.132    0.000
+ 0.020000 70    0.000    0.000    0.000   -3.961    0.000    0.000    0.000    0.000   -3.961   -0.000
+ 0.020000 71    0.000    0.000    0.000    0.382    0.000    0.000    0.000    0.000    0.382    0.000
+ 0.020000 72    0.000    0.000    0.000    0.000    0.842    0.000    0.000    0.000    0.000    0.842
+ 0.020000 73    0.000    0.000    0.000    0.000    3.280    0.000    0.000    0.000    0.000    3.280
+ 0.020000 74    0.000    0.000    0.000    0.000   -0.721    0.000    0.000    0.000    0.000   -0.721
+ 0.020000 75    0.000    0.000    0.000    0.000   -0.842    0.000    0.000    0.000    0.000   -0.842
+ 0.020000 76    0.000    0.000    0.000    0.000   -3.280    0.000    0.000    0.000    0.000   -3.280
+ 0.020000 77    0.000    0.000    0.000    0.000    0.721    0.000    0.000    0.000    0.000    0.721
+ 0.020000 78    0.000    0.000    0.000    0.000   -0.092    0.000    0.000    0.000    0.000   -0.092
+ 0.020000 79    0.000    0.000    0.000    0.000    0.018    0.000    0.000    0.000    0.000    0.018
+ 0.020000 80    0.000    0.000    0.000    0.000   -0.608    0.000    0.000    0.000    0.000   -0.608
+ 0.020000 81    0.000    0.000    0.000    0.000    0.092    0.000    0.000    0.000    0.000    0.092
+ 0.020000 82    0.000    0.000    0.000    0.000   -0.018    0.000    0.000    0.000    0.000   -0.018
+ 0.020000 83    0.000    0.000    0.000    0.000    0.608    0.000    0.000    0.000    0.000    0.608
+ 0.020000 84    0.000    0.000    0.000    0.000   -0.509    0.000    0.000    0.000    0.000   -0.509
+ 0.020000 85    0.000    0.000    0.000    0.000   -3.046    0.000    0.000    0.000    0.000   -3.046
+ 0.020000 86    0.000    0.000    0.000    0.000    2.376    0.000    0.000    0.000    0.000    2.376
+ 0.020000 87    0.000    0.000    0.000    0.000    0.509    0.000    0.000    0.000    0.000    0.509
+ 0.020000 88    0.000    0.000    0.000    0.000    3.046    0.000    0.000    0.000    0.000    3.046
+ 0.020000 89    0.000    0.000    0.000    0.000   -2.376    0.000    0.000    0.000    0.000   -2.376
+ 0.020000 90    0.071    0.100   -0.070    0.180   -0.005    0.071    0.100   -0.070    0.180   -0.005
+ 0.020000 91   -0.015    0.068   -0.072   -0.246    0.016   -0.015    0.068   -0.072   -0.246    0.016
+ 0.020000 92   -0.040    0.046    0.072    0.078   -0.063   -0.040    0.046    0.072    0.078   -0.063
+ 0.020000 93   -0.015    0.068   -0.072   -0.246    0.016   -0.015    0.068   -0.072   -0.246    0.016
+ 0.020000 94   -0.047    0.046    0.143   -0.136    0.135   -0.047    0.046    0.143   -0.136    0.135
+ 0.020000 95    0.057    0.030    0.062    0.085   -0.146    0.057    0.030    0.062    0.085   -0.146
+ 0.020000 96   -0.040    0.046    0.072    0.078   -0.063   -0.040    0.046    0.072    0.078   -0.063
+ 0.020000 97    0.057    0.030    0.062    0.085   -0.146    0.057    0.030    0.062    0.085   -0.146
+ 0.020000 98   -0.024   -0.146   -0.073   -0.044   -0.130   -0.024   -0.146   -0.073   -0.044   -0.130
diff --git a/regtest/basic/rt75/deriv-jncg.reference b/regtest/basic/rt75/deriv-jncg.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7b604be3717d31962b16ae947445a32f998e614b
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jncg.reference
@@ -0,0 +1,163 @@
+#! FIELDS time parameter jncg.j_0 djncg.j_0
+ 0.000000 0    0.233    0.233
+ 0.000000 1    0.037    0.037
+ 0.000000 2    0.890    0.890
+ 0.000000 3   -0.233   -0.233
+ 0.000000 4   -0.037   -0.037
+ 0.000000 5   -0.890   -0.890
+ 0.000000 6   -0.096   -0.096
+ 0.000000 7    0.491    0.491
+ 0.000000 8   -0.597   -0.597
+ 0.000000 9    0.096    0.096
+ 0.000000 10   -0.491   -0.491
+ 0.000000 11    0.597    0.597
+ 0.000000 12   -0.066   -0.066
+ 0.000000 13   -1.026   -1.026
+ 0.000000 14    0.216    0.216
+ 0.000000 15    0.066    0.066
+ 0.000000 16    1.026    1.026
+ 0.000000 17   -0.216   -0.216
+ 0.000000 18    0.005    0.005
+ 0.000000 19    0.031    0.031
+ 0.000000 20    0.005    0.005
+ 0.000000 21    0.031    0.031
+ 0.000000 22    0.026    0.026
+ 0.000000 23    0.109    0.109
+ 0.000000 24    0.005    0.005
+ 0.000000 25    0.109    0.109
+ 0.000000 26   -0.031   -0.031
+ 0.004000 0   -4.334   -4.334
+ 0.004000 1    2.904    2.904
+ 0.004000 2   -4.275   -4.275
+ 0.004000 3    4.334    4.334
+ 0.004000 4   -2.904   -2.904
+ 0.004000 5    4.275    4.275
+ 0.004000 6    3.250    3.250
+ 0.004000 7   -5.798   -5.798
+ 0.004000 8    2.816    2.816
+ 0.004000 9   -3.250   -3.250
+ 0.004000 10    5.798    5.798
+ 0.004000 11   -2.816   -2.816
+ 0.004000 12   -1.743   -1.743
+ 0.004000 13    7.838    7.838
+ 0.004000 14   -1.001   -1.001
+ 0.004000 15    1.743    1.743
+ 0.004000 16   -7.838   -7.838
+ 0.004000 17    1.001    1.001
+ 0.004000 18   -0.016   -0.016
+ 0.004000 19   -0.467   -0.467
+ 0.004000 20   -0.068   -0.068
+ 0.004000 21   -0.467   -0.467
+ 0.004000 22    0.140    0.140
+ 0.004000 23   -0.479   -0.479
+ 0.004000 24   -0.068   -0.068
+ 0.004000 25   -0.479   -0.479
+ 0.004000 26   -0.123   -0.123
+ 0.008000 0   -3.474   -3.474
+ 0.008000 1    1.663    1.663
+ 0.008000 2   -5.249   -5.249
+ 0.008000 3    3.474    3.474
+ 0.008000 4   -1.663   -1.663
+ 0.008000 5    5.249    5.249
+ 0.008000 6    2.225    2.225
+ 0.008000 7   -4.672   -4.672
+ 0.008000 8    4.440    4.440
+ 0.008000 9   -2.225   -2.225
+ 0.008000 10    4.672    4.672
+ 0.008000 11   -4.440   -4.440
+ 0.008000 12   -0.700   -0.700
+ 0.008000 13    7.095    7.095
+ 0.008000 14   -3.078   -3.078
+ 0.008000 15    0.700    0.700
+ 0.008000 16   -7.095   -7.095
+ 0.008000 17    3.078    3.078
+ 0.008000 18   -0.085   -0.085
+ 0.008000 19   -0.402   -0.402
+ 0.008000 20    0.004    0.004
+ 0.008000 21   -0.402   -0.402
+ 0.008000 22   -0.079   -0.079
+ 0.008000 23   -0.527   -0.527
+ 0.008000 24    0.004    0.004
+ 0.008000 25   -0.527   -0.527
+ 0.008000 26    0.163    0.163
+ 0.012000 0   -4.233   -4.233
+ 0.012000 1    2.399    2.399
+ 0.012000 2   -5.101   -5.101
+ 0.012000 3    4.233    4.233
+ 0.012000 4   -2.399   -2.399
+ 0.012000 5    5.101    5.101
+ 0.012000 6    3.325    3.325
+ 0.012000 7   -5.186   -5.186
+ 0.012000 8    4.310    4.310
+ 0.012000 9   -3.325   -3.325
+ 0.012000 10    5.186    5.186
+ 0.012000 11   -4.310   -4.310
+ 0.012000 12   -2.504   -2.504
+ 0.012000 13    7.580    7.580
+ 0.012000 14   -3.583   -3.583
+ 0.012000 15    2.504    2.504
+ 0.012000 16   -7.580   -7.580
+ 0.012000 17    3.583    3.583
+ 0.012000 18    0.009    0.009
+ 0.012000 19   -0.403   -0.403
+ 0.012000 20    0.047    0.047
+ 0.012000 21   -0.403   -0.403
+ 0.012000 22   -0.105   -0.105
+ 0.012000 23   -0.455   -0.455
+ 0.012000 24    0.047    0.047
+ 0.012000 25   -0.455   -0.455
+ 0.012000 26    0.096    0.096
+ 0.016000 0   -5.338   -5.338
+ 0.016000 1    2.309    2.309
+ 0.016000 2   -3.785   -3.785
+ 0.016000 3    5.338    5.338
+ 0.016000 4   -2.309   -2.309
+ 0.016000 5    3.785    3.785
+ 0.016000 6    4.525    4.525
+ 0.016000 7   -5.946   -5.946
+ 0.016000 8    2.773    2.773
+ 0.016000 9   -4.525   -4.525
+ 0.016000 10    5.946    5.946
+ 0.016000 11   -2.773   -2.773
+ 0.016000 12   -3.495   -3.495
+ 0.016000 13    8.297    8.297
+ 0.016000 14   -1.737   -1.737
+ 0.016000 15    3.495    3.495
+ 0.016000 16   -8.297   -8.297
+ 0.016000 17    1.737    1.737
+ 0.016000 18    0.095    0.095
+ 0.016000 19   -0.529   -0.529
+ 0.016000 20    0.014    0.014
+ 0.016000 21   -0.529   -0.529
+ 0.016000 22   -0.061   -0.061
+ 0.016000 23   -0.407   -0.407
+ 0.016000 24    0.014    0.014
+ 0.016000 25   -0.407   -0.407
+ 0.016000 26   -0.034   -0.034
+ 0.020000 0   -4.342   -4.342
+ 0.020000 1    3.545    3.545
+ 0.020000 2   -3.601   -3.601
+ 0.020000 3    4.342    4.342
+ 0.020000 4   -3.545   -3.545
+ 0.020000 5    3.601    3.601
+ 0.020000 6    2.580    2.580
+ 0.020000 7   -6.362   -6.362
+ 0.020000 8    2.065    2.065
+ 0.020000 9   -2.580   -2.580
+ 0.020000 10    6.362    6.362
+ 0.020000 11   -2.065   -2.065
+ 0.020000 12   -1.158   -1.158
+ 0.020000 13    8.587    8.587
+ 0.020000 14   -0.828   -0.828
+ 0.020000 15    1.158    1.158
+ 0.020000 16   -8.587   -8.587
+ 0.020000 17    0.828    0.828
+ 0.020000 18   -0.146   -0.146
+ 0.020000 19   -0.484   -0.484
+ 0.020000 20   -0.132   -0.132
+ 0.020000 21   -0.484   -0.484
+ 0.020000 22    0.265    0.265
+ 0.020000 23   -0.404   -0.404
+ 0.020000 24   -0.132   -0.132
+ 0.020000 25   -0.404   -0.404
+ 0.020000 26   -0.118   -0.118
diff --git a/regtest/basic/rt75/peptide.pdb b/regtest/basic/rt75/peptide.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..441ab3ba78f9407dab19493eeb338311af134f1d
--- /dev/null
+++ b/regtest/basic/rt75/peptide.pdb
@@ -0,0 +1,112 @@
+ATOM      1  N   GLU     1      -0.130   2.450  -0.110  1.00  0.00            
+ATOM      2  H1  GLU     1      -0.830   2.960   0.400  1.00  0.00            
+ATOM      3  H2  GLU     1       0.640   2.250   0.490  1.00  0.00            
+ATOM      4  H3  GLU     1       0.180   3.000  -0.890  1.00  0.00            
+ATOM      5  CA  GLU     1      -0.700   1.210  -0.600  1.00  0.00            
+ATOM      6  HA  GLU     1      -1.470   1.450  -1.190  1.00  0.00            
+ATOM      7  CB  GLU     1       0.360   0.470  -1.360  1.00  0.00            
+ATOM      8  HB1 GLU     1       0.280  -0.480  -1.060  1.00  0.00            
+ATOM      9  HB2 GLU     1       1.230   0.850  -1.020  1.00  0.00            
+ATOM     10  CG  GLU     1       0.470   0.440  -2.890  1.00  0.00            
+ATOM     11  HG1 GLU     1       0.510   1.380  -3.230  1.00  0.00            
+ATOM     12  HG2 GLU     1      -0.330  -0.020  -3.260  1.00  0.00            
+ATOM     13  CD  GLU     1       1.690  -0.270  -3.390  1.00  0.00            
+ATOM     14  OE1 GLU     1       2.820   0.140  -3.020  1.00  0.00            
+ATOM     15  OE2 GLU     1       1.480  -1.280  -4.120  1.00  0.00            
+ATOM     16  C   GLU     1      -1.220   0.340   0.540  1.00  0.00            
+ATOM     17  O   GLU     1      -0.520  -0.530   1.050  1.00  0.00            
+ATOM     18  N   GLY     2      -2.430   0.560   0.960  1.00  0.00            
+ATOM     19  H   GLY     2      -2.970   1.280   0.530  1.00  0.00            
+ATOM     20  CA  GLY     2      -3.000  -0.220   2.060  1.00  0.00            
+ATOM     21  HA1 GLY     2      -2.420  -0.100   2.870  1.00  0.00            
+ATOM     22  HA2 GLY     2      -3.000  -1.180   1.790  1.00  0.00            
+ATOM     23  C   GLY     2      -4.420   0.220   2.360  1.00  0.00            
+ATOM     24  O   GLY     2      -4.960   1.130   1.730  1.00  0.00            
+ATOM     25  N   ALA     3      -5.050  -0.390   3.320  1.00  0.00            
+ATOM     26  H   ALA     3      -4.590  -1.130   3.820  1.00  0.00            
+ATOM     27  CA  ALA     3      -6.420  -0.030   3.670  1.00  0.00            
+ATOM     28  HA  ALA     3      -6.410   0.930   3.960  1.00  0.00            
+ATOM     29  CB  ALA     3      -7.300  -0.190   2.470  1.00  0.00            
+ATOM     30  HB1 ALA     3      -8.240   0.060   2.710  1.00  0.00            
+ATOM     31  HB2 ALA     3      -6.970   0.410   1.740  1.00  0.00            
+ATOM     32  HB3 ALA     3      -7.270  -1.140   2.160  1.00  0.00            
+ATOM     33  C   ALA     3      -6.940  -0.890   4.810  1.00  0.00            
+ATOM     34  O   ALA     3      -6.240  -1.760   5.330  1.00  0.00            
+ATOM     35  N   ALA     4      -8.150  -0.670   5.230  1.00  0.00            
+ATOM     36  H   ALA     4      -8.700   0.040   4.800  1.00  0.00            
+ATOM     37  CA  ALA     4      -8.720  -1.460   6.330  1.00  0.00            
+ATOM     38  HA  ALA     4      -8.730  -2.410   6.040  1.00  0.00            
+ATOM     39  CB  ALA     4      -7.860  -1.300   7.550  1.00  0.00            
+ATOM     40  HB1 ALA     4      -8.250  -1.830   8.300  1.00  0.00            
+ATOM     41  HB2 ALA     4      -6.940  -1.620   7.350  1.00  0.00            
+ATOM     42  HB3 ALA     4      -7.830  -0.330   7.810  1.00  0.00            
+ATOM     43  C   ALA     4     -10.140  -1.020   6.630  1.00  0.00            
+ATOM     44  O   ALA     4     -10.680  -0.110   6.000  1.00  0.00            
+ATOM     45  N   TRP     5     -10.770  -1.630   7.590  1.00  0.00            
+ATOM     46  H   TRP     5     -10.310  -2.360   8.090  1.00  0.00            
+ATOM     47  CA  TRP     5     -12.150  -1.270   7.940  1.00  0.00            
+ATOM     48  HA  TRP     5     -12.140  -0.310   8.230  1.00  0.00            
+ATOM     49  CB  TRP     5     -13.020  -1.440   6.740  1.00  0.00            
+ATOM     50  HB1 TRP     5     -13.680  -2.160   6.960  1.00  0.00            
+ATOM     51  HB2 TRP     5     -12.430  -1.760   6.000  1.00  0.00            
+ATOM     52  CG  TRP     5     -13.820  -0.330   6.170  1.00  0.00            
+ATOM     53  CD1 TRP     5     -13.700   0.200   4.910  1.00  0.00            
+ATOM     54  HD1 TRP     5     -13.070  -0.120   4.210  1.00  0.00            
+ATOM     55  NE1 TRP     5     -14.580   1.240   4.750  1.00  0.00            
+ATOM     56  HE1 TRP     5     -14.690   1.790   3.930  1.00  0.00            
+ATOM     57  CE2 TRP     5     -15.290   1.390   5.940  1.00  0.00            
+ATOM     58  CZ2 TRP     5     -16.300   2.260   6.300  1.00  0.00            
+ATOM     59  HZ2 TRP     5     -16.650   2.930   5.640  1.00  0.00            
+ATOM     60  CH2 TRP     5     -16.810   2.190   7.580  1.00  0.00            
+ATOM     61  HH2 TRP     5     -17.530   2.820   7.860  1.00  0.00            
+ATOM     62  CZ3 TRP     5     -16.330   1.230   8.490  1.00  0.00            
+ATOM     63  HZ3 TRP     5     -16.720   1.190   9.410  1.00  0.00            
+ATOM     64  CE3 TRP     5     -15.340   0.350   8.140  1.00  0.00            
+ATOM     65  HE3 TRP     5     -15.010  -0.330   8.800  1.00  0.00            
+ATOM     66  CD2 TRP     5     -14.820   0.420   6.850  1.00  0.00            
+ATOM     67  C   TRP     5     -12.660  -2.130   9.090  1.00  0.00            
+ATOM     68  O   TRP     5     -11.960  -2.990   9.610  1.00  0.00            
+ATOM     69  N   ALA     6     -13.870  -1.910   9.500  1.00  0.00            
+ATOM     70  H   ALA     6     -14.420  -1.200   9.060  1.00  0.00            
+ATOM     71  CA  ALA     6     -14.440  -2.690  10.600  1.00  0.00            
+ATOM     72  HA  ALA     6     -14.450  -3.650  10.320  1.00  0.00            
+ATOM     73  CB  ALA     6     -13.590  -2.520  11.820  1.00  0.00            
+ATOM     74  HB1 ALA     6     -13.970  -3.050  12.580  1.00  0.00            
+ATOM     75  HB2 ALA     6     -12.660  -2.850  11.620  1.00  0.00            
+ATOM     76  HB3 ALA     6     -13.550  -1.560  12.070  1.00  0.00            
+ATOM     77  C   ALA     6     -15.870  -2.260  10.900  1.00  0.00            
+ATOM     78  O   ALA     6     -16.410  -1.360  10.260  1.00  0.00            
+ATOM     79  N   ALA     7     -16.500  -2.870  11.860  1.00  0.00            
+ATOM     80  H   ALA     7     -16.030  -3.590  12.370  1.00  0.00            
+ATOM     81  CA  ALA     7     -17.870  -2.510  12.210  1.00  0.00            
+ATOM     82  HA  ALA     7     -17.870  -1.550  12.490  1.00  0.00            
+ATOM     83  CB  ALA     7     -18.750  -2.690  11.010  1.00  0.00            
+ATOM     84  HB1 ALA     7     -19.690  -2.450  11.240  1.00  0.00            
+ATOM     85  HB2 ALA     7     -18.420  -2.100  10.270  1.00  0.00            
+ATOM     86  HB3 ALA     7     -18.710  -3.640  10.710  1.00  0.00            
+ATOM     87  C   ALA     7     -18.380  -3.370  13.360  1.00  0.00            
+ATOM     88  O   ALA     7     -17.680  -4.230  13.880  1.00  0.00            
+ATOM     89  N   SER     8     -19.600  -3.150  13.770  1.00  0.00            
+ATOM     90  H   SER     8     -20.150  -2.450  13.330  1.00  0.00            
+ATOM     91  CA  SER     8     -20.170  -3.930  14.880  1.00  0.00            
+ATOM     92  HA  SER     8     -20.160  -4.890  14.600  1.00  0.00            
+ATOM     93  CB  SER     8     -19.310  -3.750  16.100  1.00  0.00            
+ATOM     94  HB1 SER     8     -18.910  -2.830  16.060  1.00  0.00            
+ATOM     95  HB2 SER     8     -18.580  -4.430  16.060  1.00  0.00            
+ATOM     96  OG  SER     8     -19.870  -3.860  17.400  1.00  0.00            
+ATOM     97  HG  SER     8     -19.150  -3.710  18.080  1.00  0.00            
+ATOM     98  C   SER     8     -21.590  -3.500  15.170  1.00  0.00            
+ATOM     99  O   SER     8     -22.140  -2.600  14.530  1.00  0.00            
+ATOM    100  N   SER     9     -22.220  -4.110  16.130  1.00  0.00            
+ATOM    101  H   SER     9     -21.750  -4.830  16.640  1.00  0.00            
+ATOM    102  CA  SER     9     -23.600  -3.750  16.480  1.00  0.00            
+ATOM    103  HA  SER     9     -23.600  -2.790  16.760  1.00  0.00            
+ATOM    104  CB  SER     9     -24.470  -3.940  15.270  1.00  0.00            
+ATOM    105  HB1 SER     9     -24.090  -4.690  14.730  1.00  0.00            
+ATOM    106  HB2 SER     9     -24.440  -3.100  14.740  1.00  0.00            
+ATOM    107  OG  SER     9     -25.850  -4.240  15.420  1.00  0.00            
+ATOM    108  HG  SER     9     -26.270  -4.330  14.510  1.00  0.00            
+ATOM    109  C   SER     9     -24.110  -4.600  17.630  1.00  0.00            
+ATOM    110  OXT SER     9     -25.040  -4.470  17.970  1.00  0.00            
+ATOM    111  O   SER     9     -23.400  -5.460  18.160  1.00  0.00            
+END
diff --git a/regtest/basic/rt75/plumed.dat b/regtest/basic/rt75/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..2873a7c2dc37f1598b0b24cc95008ceb6780934f
--- /dev/null
+++ b/regtest/basic/rt75/plumed.dat
@@ -0,0 +1,93 @@
+MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
+WHOLEMOLECULES ENTITY0=1-111
+
+# xGxAWxASx
+JCOUPLING ...
+    TYPE=HAN
+    ATOMS1=@psi-2
+    ATOMS2=@psi-4
+    ATOMS3=@psi-5
+    ATOMS4=@psi-7
+    ATOMS5=@psi-8
+    LABEL=jhan
+... JCOUPLING
+
+# xxAAWAASS
+JCOUPLING ...
+    TYPE=HAHN
+    ATOMS1=@psi-2
+    ATOMS2=@psi-3
+    ATOMS3=@psi-4
+    ATOMS4=@psi-5
+    ATOMS5=@psi-6
+    ATOMS6=@psi-7
+    ATOMS7=@psi-8
+    LABEL=jhahn
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+    TYPE=CCG
+    ATOMS1=67,47,49,52
+    LABEL=jccg
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+    TYPE=NCG
+    ATOMS1=47,49,52,53
+    LABEL=jncg
+... JCOUPLING
+
+# xGxAWxASx
+JCOUPLING ...
+    NUMERICAL_DERIVATIVES
+    TYPE=HAN
+    ATOMS1=@psi-2
+    ATOMS2=@psi-4
+    ATOMS3=@psi-5
+    ATOMS4=@psi-7
+    ATOMS5=@psi-8
+    LABEL=djhan
+... JCOUPLING
+
+# xxAAWAASS
+JCOUPLING ...
+    NUMERICAL_DERIVATIVES
+    TYPE=HAHN
+    ATOMS1=@psi-2
+    ATOMS2=@psi-3
+    ATOMS3=@psi-4
+    ATOMS4=@psi-5
+    ATOMS5=@psi-6
+    ATOMS6=@psi-7
+    ATOMS7=@psi-8
+    LABEL=djhahn
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+    NUMERICAL_DERIVATIVES
+    TYPE=CCG
+    ATOMS1=67,47,49,52
+    LABEL=djccg
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+    NUMERICAL_DERIVATIVES
+    TYPE=NCG
+    ATOMS1=47,49,52,53
+    LABEL=djncg
+... JCOUPLING
+
+PRINT ARG=(jhan\..*),(jhahn\..*),(jccg\..*),(jncg\..*) STRIDE=1 FILE=COLVAR
+
+DUMPDERIVATIVES ARG=jhan.*,djhan.*   STRIDE=1 FILE=deriv-jhan  FMT=%8.3f
+DUMPDERIVATIVES ARG=jhahn.*,djhahn.* STRIDE=1 FILE=deriv-jhahn FMT=%8.3f
+DUMPDERIVATIVES ARG=jccg.*,djccg.*   STRIDE=1 FILE=deriv-jccg  FMT=%8.3f
+DUMPDERIVATIVES ARG=jncg.*,djncg.*   STRIDE=1 FILE=deriv-jncg  FMT=%8.3f
+
+FLUSH STRIDE=100
+
+ENDPLUMED
diff --git a/regtest/basic/rt75/trajectory.xtc b/regtest/basic/rt75/trajectory.xtc
new file mode 100644
index 0000000000000000000000000000000000000000..0b8276437f69045aa2a0338d1b887e6ad9d3effa
Binary files /dev/null and b/regtest/basic/rt75/trajectory.xtc differ
diff --git a/regtest/basic/rt80/COLVAR.reference b/regtest/basic/rt80/COLVAR.reference
index 2de1d2b766d71b1016d2deaa29952e1cabeba444..5c16b84f396842b1f281c5acc716788b9a62be8d 100644
--- a/regtest/basic/rt80/COLVAR.reference
+++ b/regtest/basic/rt80/COLVAR.reference
@@ -1,8 +1,8 @@
 #! FIELDS time mu1 phi md.bias
 #! SET min_phi -pi
 #! SET max_phi pi
- 0.000000  1.163  0.497 -0.000
- 0.050000  1.131  0.444 -0.000
+ 0.000000  1.163  0.497  0.000
+ 0.050000  1.131  0.444  0.000
  0.100000  1.098  0.398  0.480
  0.150000  1.080  0.351  0.934
  0.200000  1.087  0.314  1.403
diff --git a/regtest/crystallization/rt-histogram/Makefile b/regtest/crystallization/rt-histogram/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/crystallization/rt-histogram/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-histogram/config b/regtest/crystallization/rt-histogram/config
new file mode 100644
index 0000000000000000000000000000000000000000..6b9eb872abc9c85d0670714fe60746ecc34a0880
--- /dev/null
+++ b/regtest/crystallization/rt-histogram/config
@@ -0,0 +1,4 @@
+type=driver
+plumed_modules=crystallization
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
diff --git a/regtest/crystallization/rt-histogram/density.reference b/regtest/crystallization/rt-histogram/density.reference
new file mode 100644
index 0000000000000000000000000000000000000000..494abdf82db0b3b36c43a1d879d205a8a8607617
--- /dev/null
+++ b/regtest/crystallization/rt-histogram/density.reference
@@ -0,0 +1,40611 @@
+#! FIELDS c1 q6 h dh_c1 dh_q6
+#! SET normalisation    4.0000
+#! SET min_c1 0
+#! SET max_c1 10
+#! SET nbins_c1  200
+#! SET periodic_c1 false
+#! SET min_q6 0
+#! SET max_q6 2
+#! SET nbins_q6  200
+#! SET periodic_q6 false
+   0.0000   0.0000   0.0000   0.0000   0.0000
+   0.0500   0.0000   0.0000   0.0002   0.0002
+   0.1000   0.0000   0.0000   0.0011   0.0011
+   0.1500   0.0000   0.0001   0.0040   0.0049
+   0.2000   0.0000   0.0005   0.0115   0.0172
+   0.2500   0.0000   0.0014   0.0244   0.0470
+   0.3000   0.0000   0.0030   0.0371   0.0998
+   0.3500   0.0000   0.0049   0.0369   0.1651
+   0.4000   0.0000   0.0063   0.0161   0.2126
+   0.4500   0.0000   0.0063  -0.0154   0.2132
+   0.5000   0.0000   0.0049  -0.0366   0.1666
+   0.5500   0.0000   0.0030  -0.0373   0.1013
+   0.6000   0.0000   0.0014  -0.0247   0.0480
+   0.6500   0.0000   0.0005  -0.0117   0.0177
+   0.7000   0.0000   0.0002  -0.0041   0.0051
+   0.7500   0.0000   0.0000  -0.0011   0.0011
+   0.8000   0.0000   0.0000  -0.0002   0.0002
+   0.8500   0.0000   0.0000   0.0000   0.0000
+   0.9000   0.0000   0.0000   0.0000   0.0000
+   0.9500   0.0000   0.0000   0.0000   0.0000
+   1.0000   0.0000   0.0000   0.0000   0.0000
+   1.0500   0.0000   0.0000   0.0000   0.0000
+   1.1000   0.0000   0.0000   0.0000   0.0000
+   1.1500   0.0000   0.0000   0.0000   0.0000
+   1.2000   0.0000   0.0000   0.0000   0.0000
+   1.2500   0.0000   0.0000   0.0000   0.0000
+   1.3000   0.0000   0.0000   0.0000   0.0000
+   1.3500   0.0000   0.0000   0.0000   0.0000
+   1.4000   0.0000   0.0000   0.0000   0.0000
+   1.4500   0.0000   0.0000   0.0000   0.0000
+   1.5000   0.0000   0.0000   0.0000   0.0000
+   1.5500   0.0000   0.0000   0.0000   0.0000
+   1.6000   0.0000   0.0000   0.0000   0.0000
+   1.6500   0.0000   0.0000   0.0000   0.0000
+   1.7000   0.0000   0.0000   0.0000   0.0000
+   1.7500   0.0000   0.0000   0.0000   0.0000
+   1.8000   0.0000   0.0000   0.0000   0.0000
+   1.8500   0.0000   0.0000   0.0000   0.0000
+   1.9000   0.0000   0.0000   0.0000   0.0000
+   1.9500   0.0000   0.0000   0.0000   0.0000
+   2.0000   0.0000   0.0000   0.0000   0.0000
+   2.0500   0.0000   0.0000   0.0000   0.0000
+   2.1000   0.0000   0.0000   0.0000   0.0000
+   2.1500   0.0000   0.0000   0.0000   0.0000
+   2.2000   0.0000   0.0000   0.0000   0.0000
+   2.2500   0.0000   0.0000   0.0000   0.0000
+   2.3000   0.0000   0.0000   0.0000   0.0000
+   2.3500   0.0000   0.0000   0.0000   0.0000
+   2.4000   0.0000   0.0000   0.0000   0.0000
+   2.4500   0.0000   0.0000   0.0000   0.0000
+   2.5000   0.0000   0.0000   0.0000   0.0000
+   2.5500   0.0000   0.0000   0.0000   0.0000
+   2.6000   0.0000   0.0000   0.0000   0.0000
+   2.6500   0.0000   0.0000   0.0000   0.0000
+   2.7000   0.0000   0.0000   0.0000   0.0000
+   2.7500   0.0000   0.0000   0.0000   0.0000
+   2.8000   0.0000   0.0000   0.0000   0.0000
+   2.8500   0.0000   0.0000   0.0000   0.0000
+   2.9000   0.0000   0.0000   0.0000   0.0000
+   2.9500   0.0000   0.0000   0.0000   0.0000
+   3.0000   0.0000   0.0000   0.0000   0.0000
+   3.0500   0.0000   0.0000   0.0000   0.0000
+   3.1000   0.0000   0.0000   0.0000   0.0000
+   3.1500   0.0000   0.0000   0.0000   0.0000
+   3.2000   0.0000   0.0000   0.0000   0.0000
+   3.2500   0.0000   0.0000   0.0000   0.0000
+   3.3000   0.0000   0.0000   0.0000   0.0000
+   3.3500   0.0000   0.0000   0.0000   0.0000
+   3.4000   0.0000   0.0000   0.0000   0.0000
+   3.4500   0.0000   0.0000   0.0000   0.0000
+   3.5000   0.0000   0.0000   0.0000   0.0000
+   3.5500   0.0000   0.0000   0.0000   0.0000
+   3.6000   0.0000   0.0000   0.0000   0.0000
+   3.6500   0.0000   0.0000   0.0000   0.0000
+   3.7000   0.0000   0.0000   0.0000   0.0000
+   3.7500   0.0000   0.0000   0.0000   0.0000
+   3.8000   0.0000   0.0000   0.0000   0.0000
+   3.8500   0.0000   0.0000   0.0000   0.0000
+   3.9000   0.0000   0.0000   0.0000   0.0000
+   3.9500   0.0000   0.0000   0.0000   0.0000
+   4.0000   0.0000   0.0000   0.0000   0.0000
+   4.0500   0.0000   0.0000   0.0000   0.0000
+   4.1000   0.0000   0.0000   0.0000   0.0000
+   4.1500   0.0000   0.0000   0.0000   0.0000
+   4.2000   0.0000   0.0000   0.0000   0.0000
+   4.2500   0.0000   0.0000   0.0000   0.0000
+   4.3000   0.0000   0.0000   0.0000   0.0000
+   4.3500   0.0000   0.0000   0.0000   0.0000
+   4.4000   0.0000   0.0000   0.0000   0.0000
+   4.4500   0.0000   0.0000   0.0000   0.0000
+   4.5000   0.0000   0.0000   0.0000   0.0000
+   4.5500   0.0000   0.0000   0.0000   0.0000
+   4.6000   0.0000   0.0000   0.0000   0.0000
+   4.6500   0.0000   0.0000   0.0000   0.0000
+   4.7000   0.0000   0.0000   0.0000   0.0000
+   4.7500   0.0000   0.0000   0.0000   0.0000
+   4.8000   0.0000   0.0000   0.0000   0.0000
+   4.8500   0.0000   0.0000   0.0000   0.0000
+   4.9000   0.0000   0.0000   0.0000   0.0000
+   4.9500   0.0000   0.0000   0.0000   0.0000
+   5.0000   0.0000   0.0000   0.0000   0.0000
+   5.0500   0.0000   0.0000   0.0000   0.0000
+   5.1000   0.0000   0.0000   0.0000   0.0000
+   5.1500   0.0000   0.0000   0.0000   0.0000
+   5.2000   0.0000   0.0000   0.0000   0.0000
+   5.2500   0.0000   0.0000   0.0000   0.0000
+   5.3000   0.0000   0.0000   0.0000   0.0000
+   5.3500   0.0000   0.0000   0.0000   0.0000
+   5.4000   0.0000   0.0000   0.0000   0.0000
+   5.4500   0.0000   0.0000   0.0000   0.0000
+   5.5000   0.0000   0.0000   0.0000   0.0000
+   5.5500   0.0000   0.0000   0.0000   0.0000
+   5.6000   0.0000   0.0000   0.0000   0.0000
+   5.6500   0.0000   0.0000   0.0000   0.0000
+   5.7000   0.0000   0.0000   0.0000   0.0000
+   5.7500   0.0000   0.0000   0.0000   0.0000
+   5.8000   0.0000   0.0000   0.0000   0.0000
+   5.8500   0.0000   0.0000   0.0000   0.0000
+   5.9000   0.0000   0.0000   0.0000   0.0000
+   5.9500   0.0000   0.0000   0.0000   0.0000
+   6.0000   0.0000   0.0000   0.0000   0.0000
+   6.0500   0.0000   0.0000   0.0000   0.0000
+   6.1000   0.0000   0.0000   0.0000   0.0000
+   6.1500   0.0000   0.0000   0.0000   0.0000
+   6.2000   0.0000   0.0000   0.0000   0.0000
+   6.2500   0.0000   0.0000   0.0000   0.0000
+   6.3000   0.0000   0.0000   0.0000   0.0000
+   6.3500   0.0000   0.0000   0.0000   0.0000
+   6.4000   0.0000   0.0000   0.0000   0.0000
+   6.4500   0.0000   0.0000   0.0000   0.0000
+   6.5000   0.0000   0.0000   0.0000   0.0000
+   6.5500   0.0000   0.0000   0.0000   0.0000
+   6.6000   0.0000   0.0000   0.0000   0.0000
+   6.6500   0.0000   0.0000   0.0000   0.0000
+   6.7000   0.0000   0.0000   0.0000   0.0000
+   6.7500   0.0000   0.0000   0.0000   0.0000
+   6.8000   0.0000   0.0000   0.0000   0.0000
+   6.8500   0.0000   0.0000   0.0000   0.0000
+   6.9000   0.0000   0.0000   0.0000   0.0000
+   6.9500   0.0000   0.0000   0.0000   0.0000
+   7.0000   0.0000   0.0000   0.0000   0.0000
+   7.0500   0.0000   0.0000   0.0000   0.0000
+   7.1000   0.0000   0.0000   0.0000   0.0000
+   7.1500   0.0000   0.0000   0.0000   0.0000
+   7.2000   0.0000   0.0000   0.0000   0.0000
+   7.2500   0.0000   0.0000   0.0000   0.0000
+   7.3000   0.0000   0.0000   0.0000   0.0000
+   7.3500   0.0000   0.0000   0.0000   0.0000
+   7.4000   0.0000   0.0000   0.0000   0.0000
+   7.4500   0.0000   0.0000   0.0000   0.0000
+   7.5000   0.0000   0.0000   0.0000   0.0000
+   7.5500   0.0000   0.0000   0.0000   0.0000
+   7.6000   0.0000   0.0000   0.0000   0.0000
+   7.6500   0.0000   0.0000   0.0000   0.0000
+   7.7000   0.0000   0.0000   0.0000   0.0000
+   7.7500   0.0000   0.0000   0.0000   0.0000
+   7.8000   0.0000   0.0000   0.0000   0.0000
+   7.8500   0.0000   0.0000   0.0000   0.0000
+   7.9000   0.0000   0.0000   0.0000   0.0000
+   7.9500   0.0000   0.0000   0.0000   0.0000
+   8.0000   0.0000   0.0000   0.0000   0.0000
+   8.0500   0.0000   0.0000   0.0000   0.0000
+   8.1000   0.0000   0.0000   0.0000   0.0000
+   8.1500   0.0000   0.0000   0.0000   0.0000
+   8.2000   0.0000   0.0000   0.0000   0.0000
+   8.2500   0.0000   0.0000   0.0000   0.0000
+   8.3000   0.0000   0.0000   0.0000   0.0000
+   8.3500   0.0000   0.0000   0.0000   0.0000
+   8.4000   0.0000   0.0000   0.0000   0.0000
+   8.4500   0.0000   0.0000   0.0000   0.0000
+   8.5000   0.0000   0.0000   0.0000   0.0000
+   8.5500   0.0000   0.0000   0.0000   0.0000
+   8.6000   0.0000   0.0000   0.0000   0.0000
+   8.6500   0.0000   0.0000   0.0000   0.0000
+   8.7000   0.0000   0.0000   0.0000   0.0000
+   8.7500   0.0000   0.0000   0.0000   0.0000
+   8.8000   0.0000   0.0000   0.0000   0.0000
+   8.8500   0.0000   0.0000   0.0000   0.0000
+   8.9000   0.0000   0.0000   0.0000   0.0000
+   8.9500   0.0000   0.0000   0.0000   0.0000
+   9.0000   0.0000   0.0000   0.0000   0.0000
+   9.0500   0.0000   0.0000   0.0000   0.0000
+   9.1000   0.0000   0.0000   0.0000   0.0000
+   9.1500   0.0000   0.0000   0.0000   0.0000
+   9.2000   0.0000   0.0000   0.0000   0.0000
+   9.2500   0.0000   0.0000   0.0000   0.0000
+   9.3000   0.0000   0.0000   0.0000   0.0000
+   9.3500   0.0000   0.0000   0.0000   0.0000
+   9.4000   0.0000   0.0000   0.0000   0.0000
+   9.4500   0.0000   0.0000   0.0000   0.0000
+   9.5000   0.0000   0.0000   0.0000   0.0000
+   9.5500   0.0000   0.0000   0.0000   0.0000
+   9.6000   0.0000   0.0000   0.0000   0.0000
+   9.6500   0.0000   0.0000   0.0000   0.0000
+   9.7000   0.0000   0.0000   0.0000   0.0000
+   9.7500   0.0000   0.0000   0.0000   0.0000
+   9.8000   0.0000   0.0000   0.0000   0.0000
+   9.8500   0.0000   0.0000   0.0000   0.0000
+   9.9000   0.0000   0.0000   0.0000   0.0000
+   9.9500   0.0000   0.0000   0.0000   0.0000
+  10.0000   0.0000   0.0000   0.0000   0.0000
+
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diff --git a/regtest/crystallization/rt-histogram/plumed.dat b/regtest/crystallization/rt-histogram/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..782bf5970f132394f2d53dc29d46099a676d4f5b
--- /dev/null
+++ b/regtest/crystallization/rt-histogram/plumed.dat
@@ -0,0 +1,4 @@
+c1: COORDINATIONNUMBER SPECIESA=1,2 SPECIESB=1-200 SWITCH={RATIONAL R_0=1.0}
+q6: Q6 SPECIESA=1,2 SPECIESB=1-200 SWITCH={RATIONAL R_0=1.0}
+h: HISTOGRAM DATA=c1,q6 GRID_BIN=200,200 GRID_MIN=0,0 GRID_MAX=10,2 BANDWIDTH=0.1,0.1 
+DUMPGRID GRID=h STRIDE=20 FILE=density FMT=%8.4f
diff --git a/regtest/crystallization/rt-histogram/trajectory.xyz b/regtest/crystallization/rt-histogram/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fdd1145b035bccce5f23b233adf6afe3b7099f
--- /dev/null
+++ b/regtest/crystallization/rt-histogram/trajectory.xyz
@@ -0,0 +1,1015 @@
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+Ar 8.10724 8.31387 1.1825
+Ar 7.40154 7.65349 2.18798
+Ar 5.80881 8.67864 1.94781
+Ar 4.47492 9.93644 1.79788
+Ar 8.01359 4.39 2.7289
+Ar 4.25763 7.93677 3.35346
+Ar 6.64434 1.34455 7.78315
+Ar 9.5285 5.42773 3.83717
+Ar 3.79528 7.30003 1.58419
+Ar 8.66185 9.6574 1.92608
+Ar 3.86281 2.25192 8.08468
+Ar 5.4693 2.60563 2.80889
+Ar 2.73772 2.92202 0.463033
+Ar 9.32158 7.7224 0.34999
+Ar 3.39061 5.98839 6.82779
+Ar 5.58232 2.10435 7.73404
+Ar 9.11083 5.67101 2.63003
+Ar 0.590107 7.93451 5.35025
+Ar 7.92024 5.52079 7.95577
+Ar 8.834 3.01055 8.28432
+Ar 8.8867 8.8272 8.6824
+Ar 2.77907 7.78888 7.70617
+Ar 9.63608 3.52666 2.59576
+Ar 9.9523 8.32903 6.02341
+Ar 5.02671 3.86767 3.99013
+Ar 9.89527 9.85848 1.39968
+Ar 5.66065 8.60828 9.44422
+Ar 3.25281 9.9649 0.0565812
+Ar 9.22475 0.377142 8.63133
+Ar 6.98223 0.27845 9.91102
+Ar 0.954877 8.61968 0.9086
+Ar 4.66669 2.98862 9.7805
+Ar 3.2901 6.73037 7.29006
+Ar 9.43989 6.2528 0.73777
+Ar 5.2691 7.78675 1.9626
+Ar 2.37807 8.25969 0.664659
+Ar 5.7161 0.444766 5.19037
+Ar 1.77788 0.838111 6.12816
+Ar 3.77918 6.68077 3.73031
+Ar 7.05868 5.18765 8.83197
+Ar 5.07012 3.43673 1.10128
+Ar 5.46813 2.88451 9.94419
+Ar 9.86988 2.99554 6.02776
+Ar 2.1216 7.68248 9.39316
+Ar 9.15878 1.55022 4.47531
+Ar 4.50696 8.42133 7.25026
+Ar 2.39512 4.72938 6.73935
+Ar 9.49451 4.19622 5.86391
+Ar 6.70501 1.07076 6.31325
+Ar 7.49134 7.01545 8.59661
+Ar 2.83648 2.75877 6.57069
+Ar 0.226766 1.25274 4.87276
+Ar 2.96327 3.68784 1.49853
+Ar 8.14282 6.32737 4.09754
+Ar 4.63358 6.59755 5.0765
+Ar 4.76308 3.09981 8.49083
+Ar 2.2856 4.0852 9.92717
+Ar 8.72976 1.0972 0.622184
+Ar 4.05474 7.98644 8.01343
+Ar 6.0611 8.82793 0.971363
+Ar 5.21621 8.90506 7.42054
+Ar 0.85252 8.31187 7.55784
+Ar 5.08025 3.78838 1.26698
+Ar 4.28152 9.54903 0.467227
+Ar 1.27929 1.10995 4.96625
+Ar 7.85078 8.07968 5.21226
+Ar 2.03223 5.74007 3.43845
+Ar 6.12752 5.15792 9.0895
+Ar 6.31432 4.74453 1.28442
+Ar 0.14469 1.80883 1.00882
+Ar 3.38733 0.859129 9.3866
+Ar 1.8513 4.83748 3.57565
+Ar 4.9641 1.69709 2.92853
+Ar 4.69439 8.58465 2.24284
+Ar 8.52547 7.61727 3.499
+Ar 5.41058 5.62408 3.91523
+Ar 4.29181 2.48439 5.20293
+Ar 2.54077 2.77065 6.32843
+Ar 9.42594 1.73494 9.07766
+Ar 7.05099 6.06211 5.80371
+Ar 5.62884 3.99252 2.32817
+Ar 3.01044 6.47846 3.49305
+Ar 8.11484 6.03974 9.99273
+Ar 6.75007 8.43681 7.50192
+Ar 7.78899 9.57315 5.97498
+Ar 5.15115 5.30966 9.47706
+Ar 9.31936 0.443993 2.18826
+Ar 7.14071 3.97125 4.85273
+Ar 5.07424 2.67889 4.05894
+Ar 1.72002 8.30412 7.30678
+Ar 8.9812 7.09069 3.30219
+Ar 2.71071 8.90597 2.62741
+Ar 1.81835 1.03718 1.82565
+Ar 8.37568 0.125978 7.30861
+Ar 8.92944 7.10977 3.83388
+Ar 9.39118 7.58272 2.7392
+201
+10 10 10
+Ar 5 5 5
+Ar 3.87313 5.73295 3.63497
+Ar 1.26258 0.100799 4.12172
+Ar 1.10159 4.34212 8.03789
+Ar 1.68553 8.74191 5.25031
+Ar 3.13274 1.94513 1.85997
+Ar 7.03405 1.31265 1.73485
+Ar 4.08922 7.47022 2.06127
+Ar 3.58184 0.00244104 1.02653
+Ar 5.27005 3.80757 3.76106
+Ar 2.89607 4.28288 2.40539
+Ar 0.114875 0.702451 6.08648
+Ar 9.34867 3.02487 9.05185
+Ar 1.84465 2.99507 8.0757
+Ar 6.06855 4.20323 3.7223
+Ar 3.25266 7.48637 3.35445
+Ar 7.16833 8.19242 0.0718171
+Ar 9.08901 9.00553 5.94015
+Ar 0.189675 7.86545 4.61016
+Ar 6.39849 9.35537 5.73023
+Ar 0.697546 3.65579 2.9288
+Ar 9.39054 6.74899 0.240582
+Ar 5.49707 9.28968 1.65453
+Ar 3.27444 3.51501 6.81452
+Ar 6.29866 1.5525 2.79149
+Ar 4.64982 9.60691 3.2555
+Ar 8.15288 5.51547 8.54029
+Ar 6.94179 0.599838 1.47644
+Ar 5.37966 5.96036 5.79728
+Ar 9.8735 3.95466 5.96734
+Ar 4.16777 7.64724 7.08618
+Ar 6.04369 6.22166 7.43236
+Ar 3.97462 1.4452 9.53387
+Ar 2.57261 7.93528 8.18957
+Ar 2.63467 0.829112 4.88013
+Ar 8.1737 5.4002 1.11248
+Ar 5.12547 3.70872 2.44357
+Ar 3.82244 3.81637 1.79699
+Ar 9.31441 7.23388 9.79397
+Ar 5.2172 5.52303 5.55224
+Ar 1.51073 0.920974 8.80278
+Ar 6.54699 5.25457 3.63229
+Ar 0.975062 7.86054 2.08892
+Ar 9.40749 1.6041 0.0695826
+Ar 9.3944 1.76099 7.02375
+Ar 1.05714 7.26908 1.40206
+Ar 0.875512 4.73728 9.53985
+Ar 0.87403 9.82149 9.78365
+Ar 9.08002 7.92467 9.95481
+Ar 8.81729 2.21584 1.57518
+Ar 9.95981 4.57134 0.530516
+Ar 3.01772 8.74764 1.52663
+Ar 1.4901 4.09918 4.85936
+Ar 2.14934 4.01285 4.04616
+Ar 3.94403 7.37757 4.88059
+Ar 2.71207 1.79254 7.2659
+Ar 7.72304 1.19616 3.9264
+Ar 1.46436 1.41616 1.41128
+Ar 6.25419 4.08813 9.26625
+Ar 5.47793 7.64297 5.31423
+Ar 1.24938 8.28795 5.64537
+Ar 5.906 2.20219 2.22719
+Ar 7.99586 6.40725 6.67558
+Ar 7.90695 2.08468 7.22678
+Ar 2.38571 6.54578 4.94976
+Ar 0.543483 4.32665 7.95794
+Ar 9.07555 2.81133 9.97924
+Ar 1.23925 7.99383 2.2824
+Ar 2.93181 4.88769 7.48209
+Ar 6.57922 7.03311 5.44743
+Ar 5.12078 4.9839 4.35566
+Ar 0.802694 0.877835 3.76606
+Ar 8.24957 0.516574 2.06065
+Ar 8.90722 3.65429 7.58976
+Ar 0.790915 2.90278 7.03097
+Ar 1.48872 0.835137 6.15335
+Ar 0.880791 3.45231 2.98357
+Ar 0.616992 9.78219 9.32629
+Ar 6.93267 7.37385 2.29875
+Ar 7.83518 5.78737 8.30345
+Ar 3.45898 5.08621 3.93421
+Ar 3.18839 7.21309 0.34932
+Ar 7.35437 4.84111 4.51841
+Ar 4.74387 0.259729 5.26859
+Ar 3.91218 1.96141 5.39494
+Ar 6.36433 5.35012 9.44947
+Ar 5.57066 6.1013 4.57543
+Ar 3.71078 7.13575 0.554679
+Ar 7.13267 8.751 8.08733
+Ar 8.4745 0.95792 9.7614
+Ar 6.51654 3.49025 0.550051
+Ar 4.51249 1.40634 6.39581
+Ar 4.61514 6.63256 3.35415
+Ar 6.44425 8.54386 6.58629
+Ar 3.85636 3.77078 5.43398
+Ar 9.44688 3.70312 8.32443
+Ar 3.20095 8.29598 0.518127
+Ar 8.66746 3.93658 2.16028
+Ar 4.47321 1.24615 3.99721
+Ar 3.23632 2.8568 4.22255
+Ar 0.305042 6.84601 0.845912
+Ar 4.30951 9.89081 4.81353
+Ar 5.91209 4.46826 8.08957
+Ar 2.89971 5.44071 2.08941
+Ar 9.1212 0.0409497 8.2423
+Ar 8.0862 4.81407 9.99059
+Ar 8.70323 5.10685 0.842173
+Ar 3.37046 7.37802 2.33168
+Ar 0.57017 2.84092 7.35925
+Ar 1.86622 5.56774 7.07927
+Ar 5.84218 9.5658 2.48035
+Ar 7.12449 1.24036 6.78823
+Ar 7.54274 0.831074 7.85693
+Ar 3.43707 6.7934 6.59203
+Ar 4.49628 8.96041 7.62218
+Ar 5.13876 7.08872 0.0466171
+Ar 0.329645 0.343775 7.82165
+Ar 5.90956 2.02453 6.30304
+Ar 5.60079 2.5502 1.13809
+Ar 0.648723 3.07937 4.9558
+Ar 6.55088 0.616576 2.78534
+Ar 1.88598 7.69475 5.67168
+Ar 6.47486 3.03928 1.09507
+Ar 4.7741 8.22263 7.81637
+Ar 4.67219 5.55962 0.577062
+Ar 2.12326 5.69258 5.24466
+Ar 1.13544 3.34053 4.33406
+Ar 4.29996 9.34654 7.28091
+Ar 8.37924 9.93932 0.116003
+Ar 3.85205 1.44965 4.19509
+Ar 7.23612 7.55002 3.13938
+Ar 6.55743 0.648518 9.64876
+Ar 5.7365 3.36003 2.04684
+Ar 5.40897 8.60198 3.3941
+Ar 8.8512 2.10176 4.25653
+Ar 8.37896 5.1477 7.42059
+Ar 2.43862 5.87741 1.59926
+Ar 0.857514 2.23809 5.65975
+Ar 5.20599 7.00215 5.14985
+Ar 2.245 1.74703 2.32142
+Ar 8.19193 1.72719 8.80939
+Ar 1.92166 7.2765 6.12871
+Ar 9.60594 7.0251 0.783787
+Ar 7.49085 8.79009 5.01202
+Ar 5.12531 1.03312 3.61994
+Ar 6.68699 8.23934 8.65404
+Ar 5.85407 9.37865 6.91885
+Ar 8.28803 6.91793 9.71231
+Ar 0.154994 4.99089 1.81561
+Ar 7.47213 4.11338 3.59508
+Ar 4.94654 6.47822 9.44509
+Ar 5.0936 8.16921 9.92238
+Ar 1.06304 6.57717 2.5574
+Ar 6.40198 8.14627 4.44098
+Ar 4.90826 3.16757 7.38135
+Ar 8.95555 6.00488 4.08592
+Ar 3.95336 4.17199 8.71278
+Ar 5.47846 6.40654 4.7525
+Ar 7.36347 7.83685 3.85437
+Ar 8.27623 8.65346 8.70981
+Ar 1.6617 8.19874 6.1984
+Ar 4.50241 2.00458 0.971449
+Ar 7.76135 5.04448 2.63619
+Ar 8.71161 6.07659 9.21288
+Ar 6.76582 3.08604 7.01563
+Ar 9.21579 9.78598 2.96539
+Ar 0.855888 4.90513 0.457679
+Ar 8.2507 9.56063 5.59129
+Ar 2.08136 1.42156 2.19529
+Ar 7.70847 6.17798 3.27745
+Ar 0.754502 0.909584 7.37261
+Ar 9.43419 0.423678 0.760008
+Ar 5.435 6.11527 9.33427
+Ar 8.02994 9.2571 4.03267
+Ar 0.606574 4.6945 0.383465
+Ar 9.35323 9.74732 3.19666
+Ar 6.36671 5.22578 9.74157
+Ar 5.95597 1.91401 8.77683
+Ar 1.40332 5.56064 7.74702
+Ar 6.30169 2.42405 1.04518
+Ar 2.34835 8.69722 4.20179
+Ar 0.670357 6.6892 5.34706
+Ar 8.63881 2.45052 5.89593
+Ar 1.26038 3.14406 2.16308
+Ar 1.58515 1.54755 9.59656
+Ar 7.05547 1.25183 9.5881
+Ar 3.01513 5.25619 0.776404
+Ar 2.64111 9.14238 6.04527
+Ar 6.33888 7.62816 6.48992
+Ar 5.49963 2.2152 0.907294
+Ar 7.72449 5.53304 3.83241
+Ar 4.46581 6.90197 1.34986
+Ar 7.2834 2.1483 6.41683
+Ar 9.77827 3.36416 1.43895
+Ar 3.87117 2.67413 4.07172
+Ar 6.46873 9.92897 6.25149
+Ar 0.268344 0.0617421 7.69979
+Ar 8.13526 9.23425 0.117487
+Ar 9.51619 8.66444 3.31978
+Ar 2.70354 8.34826 9.27735
+Ar 3.98257 4.97261 4.6757
diff --git a/regtest/metainference/rt-bayesgje/plumed.dat b/regtest/metainference/rt-bayesgje/plumed.dat
index f2c403ceecae8a5820e0d9722a1e4b6dc2784fc8..1459b0b219731ccec9ef1fe24ece6b505aeafd1b 100644
--- a/regtest/metainference/rt-bayesgje/plumed.dat
+++ b/regtest/metainference/rt-bayesgje/plumed.dat
@@ -1,7 +1,7 @@
 d1: DISTANCE ATOMS=1,35
 d2: DISTANCE ATOMS=10,29
 
-m: PBMETAD ARG=d1,d2 HEIGHT=0.1 SIGMA=0.2,0.5 PACE=1 TEMP=300 BIASFACTOR=10 FILE=HILLS.0,HILLS.1 MULTIPLE_WALKERS
+m: PBMETAD ARG=d1,d2 HEIGHT=0.1 SIGMA=0.2,0.5 PACE=1 TEMP=300 BIASFACTOR=10 FILE=HILLS.0,HILLS.1 WALKERS_MPI
 
 RDC ...
 LABEL=rdc
diff --git a/regtest/multicolvar/rt-axis-angles/Makefile b/regtest/multicolvar/rt-axis-angles/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/multicolvar/rt-axis-angles/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-axis-angles/colvar.reference b/regtest/multicolvar/rt-axis-angles/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..33f854f1e82ea21c18e705ea276b3f060a46331d
--- /dev/null
+++ b/regtest/multicolvar/rt-axis-angles/colvar.reference
@@ -0,0 +1,6 @@
+#! FIELDS time dx.lessthan dy.between
+ 0.000000   1.4487   0.7038
+ 0.050000   1.4590   0.7042
+ 0.100000   1.4215   0.9236
+ 0.150000   1.3815   0.9333
+ 0.200000   1.3622   0.9406
diff --git a/regtest/multicolvar/rt-axis-angles/config b/regtest/multicolvar/rt-axis-angles/config
new file mode 100644
index 0000000000000000000000000000000000000000..4804b7f2a86c1dcb06f52d08f8dff331e318192f
--- /dev/null
+++ b/regtest/multicolvar/rt-axis-angles/config
@@ -0,0 +1,4 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
+extra_files="../../trajectories/trajectory.xyz"
diff --git a/regtest/multicolvar/rt-axis-angles/deriv.reference b/regtest/multicolvar/rt-axis-angles/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7f999b078ff85132578d0b5d09670ac9abb805e6
--- /dev/null
+++ b/regtest/multicolvar/rt-axis-angles/deriv.reference
@@ -0,0 +1,106 @@
+#! FIELDS time parameter dx.lessthan dy.between
+ 0.000000 0  -0.0531   0.0021
+ 0.000000 1  -0.0009   0.1631
+ 0.000000 2   0.0602   0.0000
+ 0.000000 3   0.0531  -0.0021
+ 0.000000 4   0.0009  -0.1631
+ 0.000000 5  -0.0602   0.0000
+ 0.000000 6  -0.8154  -0.1562
+ 0.000000 7   0.0183   0.0068
+ 0.000000 8  -0.0178   0.0000
+ 0.000000 9   0.8154   0.1562
+ 0.000000 10  -0.0183  -0.0068
+ 0.000000 11   0.0178   0.0000
+ 0.000000 12  -0.0806  -0.0038
+ 0.000000 13  -0.0002   0.1547
+ 0.000000 14   0.0563   0.0000
+ 0.000000 15  -0.6937  -0.1331
+ 0.000000 16   0.0156   0.0038
+ 0.000000 17  -0.0159   0.0000
+ 0.000000 18   0.6294   0.1308
+ 0.000000 19  -0.0159   0.1306
+ 0.000000 20   0.0650   0.0000
+ 0.050000 0  -0.0357   0.0012
+ 0.050000 1  -0.0004   0.1507
+ 0.050000 2   0.0442   0.0000
+ 0.050000 3   0.0357  -0.0012
+ 0.050000 4   0.0004  -0.1507
+ 0.050000 5  -0.0442   0.0000
+ 0.050000 6  -0.8378  -0.1609
+ 0.050000 7   0.0227   0.0086
+ 0.050000 8  -0.0223   0.0000
+ 0.050000 9   0.8378   0.1609
+ 0.050000 10  -0.0227  -0.0086
+ 0.050000 11   0.0223   0.0000
+ 0.050000 12  -0.0735  -0.0059
+ 0.050000 13   0.0006   0.1549
+ 0.050000 14   0.0443   0.0000
+ 0.050000 15  -0.6936  -0.1333
+ 0.050000 16   0.0188   0.0059
+ 0.050000 17  -0.0188   0.0000
+ 0.050000 18   0.6526   0.1320
+ 0.050000 19  -0.0188   0.1178
+ 0.050000 20   0.0547   0.0000
+ 0.100000 0  -0.0278   0.0011
+ 0.100000 1  -0.0004   0.1401
+ 0.100000 2   0.0361   0.0000
+ 0.100000 3   0.0278  -0.0011
+ 0.100000 4   0.0004  -0.1401
+ 0.100000 5  -0.0361   0.0000
+ 0.100000 6  -0.8591   0.2132
+ 0.100000 7  -0.0017   0.0009
+ 0.100000 8   0.0018   0.0000
+ 0.100000 9   0.8591  -0.2132
+ 0.100000 10   0.0017  -0.0009
+ 0.100000 11  -0.0018   0.0000
+ 0.100000 12  -0.0280   0.0005
+ 0.100000 13  -0.0004   0.1545
+ 0.100000 14   0.0398   0.0000
+ 0.100000 15  -0.6276   0.1558
+ 0.100000 16  -0.0012  -0.0005
+ 0.100000 17   0.0010   0.0000
+ 0.100000 18   0.6675  -0.1706
+ 0.100000 19   0.0010   0.1184
+ 0.100000 20   0.0292   0.0000
+ 0.150000 0  -0.0233  -0.0006
+ 0.150000 1   0.0002   0.1311
+ 0.150000 2   0.0311   0.0000
+ 0.150000 3   0.0233   0.0006
+ 0.150000 4  -0.0002  -0.1311
+ 0.150000 5  -0.0311   0.0000
+ 0.150000 6  -0.8413   0.2435
+ 0.150000 7  -0.0244   0.0193
+ 0.150000 8   0.0321   0.0000
+ 0.150000 9   0.8413  -0.2435
+ 0.150000 10   0.0244  -0.0193
+ 0.150000 11  -0.0321   0.0000
+ 0.150000 12   0.0146  -0.0128
+ 0.150000 13   0.0014   0.1538
+ 0.150000 14   0.0351   0.0000
+ 0.150000 15  -0.5308   0.1536
+ 0.150000 16  -0.0154   0.0128
+ 0.150000 17   0.0204   0.0000
+ 0.150000 18   0.6788  -0.2029
+ 0.150000 19   0.0204   0.1000
+ 0.150000 20   0.0008   0.0000
+ 0.200000 0  -0.0182  -0.0004
+ 0.200000 1   0.0001   0.1273
+ 0.200000 2   0.0256   0.0000
+ 0.200000 3   0.0182   0.0004
+ 0.200000 4  -0.0001  -0.1273
+ 0.200000 5  -0.0256   0.0000
+ 0.200000 6  -0.7791   0.2441
+ 0.200000 7  -0.0321   0.0307
+ 0.200000 8   0.0460   0.0000
+ 0.200000 9   0.7791  -0.2441
+ 0.200000 10   0.0321  -0.0307
+ 0.200000 11  -0.0460   0.0000
+ 0.200000 12   0.0386  -0.0195
+ 0.200000 13   0.0026   0.1524
+ 0.200000 14   0.0276   0.0000
+ 0.200000 15  -0.4828   0.1513
+ 0.200000 16  -0.0199   0.0195
+ 0.200000 17   0.0286   0.0000
+ 0.200000 18   0.6769  -0.2173
+ 0.200000 19   0.0286   0.0826
+ 0.200000 20  -0.0187   0.0000
diff --git a/regtest/multicolvar/rt-axis-angles/plumed.dat b/regtest/multicolvar/rt-axis-angles/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ccfbfa42bd528a2c3927e20869319471b7fde4e5
--- /dev/null
+++ b/regtest/multicolvar/rt-axis-angles/plumed.dat
@@ -0,0 +1,7 @@
+dx: XANGLES ATOMS1=1,2 ATOMS2=5,4 LESS_THAN={RATIONAL R_0=1.5} 
+#dxn: XANGLES ATOMS1=1,2 ATOMS2=5,4 LESS_THAN={RATIONAL R_0=1.5} NUMERICAL_DERIVATIVES
+dy: ZYTORSIONS ATOMS1=1,2 ATOMS2=5,4 BETWEEN={GAUSSIAN LOWER=-3 UPPER=1.5 SMEAR=0.5}
+#dyn: ZYTORSIONS ATOMS1=1,2 ATOMS2=5,4 BETWEEN={GAUSSIAN LOWER=-3 UPPER=1.5 SMEAR=0.5} NUMERICAL_DERIVATIVES
+PRINT ARG=dx.*,dy.* FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=dx.*,dy.* FILE=deriv FMT=%8.4f
+
diff --git a/regtest/multicolvar/rt20-mpi/colvar.reference b/regtest/multicolvar/rt20-mpi/colvar.reference
index 88856bc3988e40aee3442eb980df0cbaf37a2fb6..2b9942cb0119c1e9cdde2c390b2a495e7abae387 100644
--- a/regtest/multicolvar/rt20-mpi/colvar.reference
+++ b/regtest/multicolvar/rt20-mpi/colvar.reference
@@ -1,6 +1,6 @@
-#! FIELDS time d1.lessthan d2.lessthan c1
- 0.000000  3.71160  3.70528  3.63725
- 0.050000  3.65204  3.64568  3.57396
- 0.100000  3.68479  3.67845  3.61408
- 0.150000  3.74173  3.73336  3.66938
- 0.200000  3.80672  3.79754  3.73794
+#! FIELDS time d1.lessthan d2.lessthan d3.lessthan c1
+ 0.000000  3.71160  3.70528  0.02519  3.63725
+ 0.050000  3.65204  3.64568  0.02396  3.57396
+ 0.100000  3.68479  3.67845  0.02281  3.61408
+ 0.150000  3.74173  3.73336  0.02213  3.66938
+ 0.200000  3.80672  3.79754  0.02142  3.73794
diff --git a/regtest/multicolvar/rt20-mpi/plumed.dat b/regtest/multicolvar/rt20-mpi/plumed.dat
index 6e8049463cfdb85db29a73d79ca723aec3908719..4dd819467cf20da763c529dac6fe801a38c9789f 100644
--- a/regtest/multicolvar/rt20-mpi/plumed.dat
+++ b/regtest/multicolvar/rt20-mpi/plumed.dat
@@ -1,10 +1,18 @@
+ce1: CENTER ATOMS=2-10
+ce2: CENTER ATOMS=20-30
+ce3: CENTER ATOMS=40-50
+ce4: CENTER ATOMS=60-70
+
 DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} LABEL=d1
 DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} TOL=0.001 LABEL=d2
+DISTANCES GROUP=ce1,ce2,ce3,ce4 LESS_THAN={RATIONAL R_0=1.0} LABEL=d3
 c1: ...
   COORDINATION GROUPA=1 GROUPB=2-100 NLIST NL_CUTOFF=2.5 NL_STRIDE=20
   SWITCH={RATIONAL NN=6 MM=12 R_0=1.0}
 ...
-PRINT ARG=d1.*,d2.*,c1 FILE=colvar FMT=%8.5f STRIDE=1
+PRINT ARG=d1.*,d2.*,d3.*,c1 FILE=colvar FMT=%8.5f STRIDE=1
 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} LABEL=c2
 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} NUMERICAL_DERIVATIVES LABEL=c2n
 DUMPDERIVATIVES ARG=c2.*,c2n.* FILE=derivatives FMT=%8.4f
+DUMPMULTICOLVAR DATA=d1 FILE=d1.xyz
+DUMPMULTICOLVAR DATA=d3 FILE=d3.xyz
diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh
index a6d61f380dfdcbe445c0564548bab0f4003fc2ca..e3dc15dcf901857a659e7de7bb3d41465c80ef59 100755
--- a/scripts/partial_tempering.sh
+++ b/scripts/partial_tempering.sh
@@ -56,6 +56,9 @@ EOF
 fi
 
 awk -v scale=$1 '
+BEGIN{
+  combrule=1;
+}
 function recname()
 {
      if($1=="[" && $3=="]") return $2;
@@ -90,20 +93,27 @@ function warning(msg)
   }
 # set name of current block
   if(recname() ) rec=recname();
+# set defaults for nb interactions
+  if(rec=="defaults" && NF==5) combrule=$2;
 # if we are in atomtypes section, check which fields are present
 # use same heuristics as in src/kernel/toppush.c
   if(rec=="atomtypes" && NF>=4){
-    if((length($4)==1 && $4~"[a-zA-Z]")) error("in atomtypes");
+    if((length($4)==1 && $4~"[a-zA-Z]")){
+      bondtypefield=1;
+      epsilonfield=6;
+    }
     else if((length($6)==1 && $6~"[a-zA-Z]")){
       bondtypefield=2;
       epsilonfield=8;
     }
     else if((length($5)==1 && $5~"[a-zA-Z]")){
-      if(substr($1,0,1) ~"[a-zA-Z]"){
+      if(substr($2,0,1) ~"[a-zA-Z]"){
+        bondtypefield=2;
+        epsilonfield=7;
+      } else {
         bondtypefield=1;
         epsilonfield=7;
       }
-      else error("in atomtypes");
     } else error("in atomtypes");
     if(epsilonfield!=NF) error("in atomtypes");
 # NOTE: OPLS uses bond types, thus we have to save the bondtype
@@ -202,7 +212,7 @@ function warning(msg)
     if($5!=9 && n!=2){
 # in case of multiple dihedrals !=9, all parameters should be the same, otherwise I suspect there is some problem
       for(i=3;i<=n;i++){
-        if(array[i]!=array[2]) error("multiple dihedrals !=9: parameters "array[i]" and "array[2]" are different\n");
+        if((array[i]-array[2])**2>1e-20) error("multiple dihedrals !=9: parameters "array[i]" and "array[2]" are different\n");
       }
 # then, I just take one of the instances
       param=array[1]":"array[2];
@@ -228,15 +238,21 @@ function warning(msg)
    } else error("dihedrals should have at least 5 fields");
 # ATOMTYPES
   } else if(rec=="atomtypes" && NF>=4){
+    scale2=1.0; # scaling for second to last column
+    if(combrule==1) scale2=scale;
     for(i=1;i<NF;i++)printf($i" "); print $NF,comments;
     printf($1""suffix" "bondtype[$1]" ");
-      for(i=3;i<NF;i++)printf($i" "); print scale*$NF," ; scaled";
+    from=3;
+    if(NF==6) from=2; # GROMOS does not store bondtype by default, so we should add one column
+    for(i=from;i<NF-1;i++)printf($i" "); print scale2*$(NF-1),scale*$NF," ; scaled";
 # ATOMTYPES (PAIRS)
-  } else if(rec=="nonbond_params" && NF>=5){
+  } else if((rec=="pairtypes" || rec=="nonbond_params") && NF>=5){
+    scale2=1.0; # scaling for second to last column
+    if(combrule==1) scale2=scale;
     print $1,$2,$3,$4,$5,comments
-    print $1""suffix,$2,$3,$4,sqrt(scale)*$5," ; scaled";
-    print $1,$2""suffix,$3,$4,sqrt(scale)*$5," ; scaled";
-    print $1""suffix,$2""suffix,$3,$4,scale*$5," ; scaled";
+    print $1""suffix,$2,$3,sqrt(scale2)*$4,sqrt(scale)*$5," ; scaled";
+    print $1,$2""suffix,$3,sqrt(scale2)*$4,sqrt(scale)*$5," ; scaled";
+    print $1""suffix,$2""suffix,$3,scale2*$4,scale*$5," ; scaled";
 # ATOMS
   } else if(rec=="atoms" && NF>=7){
      if($2~".*"suffix"$"){
diff --git a/src/Makefile b/src/Makefile
index 927f75c20271ccaf40824625895faa4c940a53cc..3a7e14bf2bd5ad10c3086ec0a5aa5514f3d2a05e 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -23,20 +23,30 @@ SUBDIRSCLEAN :=$(addsuffix .clean,$(SUBDIRS))
 
 # this is cleaning all subdirectories
 clean: $(SUBDIRSCLEAN)
-	rm -f cppcheck.log cppcheck.fatal
+	rm -f codecheck.log codecheck.fatal
 
 $(SUBDIRSCLEAN): %.clean:
 	$(MAKE) -C $* clean
 
 .PHONY: cppcheck
 cppcheck:
-	maketools/cppcheck
+	maketools/codecheck --cppcheck
+
+.PHONY: plumedcheck
+plumedcheck:
+	maketools/codecheck --plumedcheck
+
+.PHONY: codecheck
+codecheck:
+	maketools/codecheck
 
 .PHONY: help
 help:
 	@echo "Available targets are"
 	@echo "  all: compile everything (default)"
 	@echo "  clean: clean everything"
-	@echo "  cppcheck: check source (requires cppcheck installed)"
+	@echo "  codecheck: check source (requires cppcheck  and gawk installed)"
+	@echo "  cppcheck: check source (requires cppcheck and gawk installed)"
+	@echo "  plumedcheck: check source (requires gawk installed)"
 
 
diff --git a/src/adjmat/DumpGraph.cpp b/src/adjmat/DumpGraph.cpp
index 2d364176bf4d74492ee6934b687dbcc87ec496dc..971cb91e28e07a7709b919b0811ab871193310d3 100644
--- a/src/adjmat/DumpGraph.cpp
+++ b/src/adjmat/DumpGraph.cpp
@@ -30,6 +30,16 @@
 namespace PLMD {
 namespace adjmat {
 
+//+PLUMEDOC CONCOMP DUMPGRAPH
+/*
+Write out the connnectivity of the nodes in the graph in dot format.
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+
 class DumpGraph : public ActionPilot {
 private:
 ///
diff --git a/src/adjmat/OutputCluster.cpp b/src/adjmat/OutputCluster.cpp
index f99fcb2b8ac608d2988f6590ea60e7bfa5286eca..d4bba925bad37ef137742842b6004dd0035c815b 100644
--- a/src/adjmat/OutputCluster.cpp
+++ b/src/adjmat/OutputCluster.cpp
@@ -175,7 +175,6 @@ void OutputCluster::update(){
 
         // Now find broken bonds and run iterative deepening depth first search to reconstruct
         for(unsigned jj=0;jj<maxgoes;++jj){
-            unsigned nvisits=0;
 
             for(unsigned j=0;j<myatoms.size();++j){
                 if( !visited[j] ) continue;
diff --git a/src/adjmat/TopologyMatrix.cpp b/src/adjmat/TopologyMatrix.cpp
index 96071c4ac9be075c861d4bd68ad439d5838e0d10..68f208bd4bbb464a60da5237198017fb992c6ddd 100644
--- a/src/adjmat/TopologyMatrix.cpp
+++ b/src/adjmat/TopologyMatrix.cpp
@@ -26,6 +26,14 @@
 #include "tools/HistogramBead.h"
 #include "tools/Matrix.h"
 
+//+PLUMEDOC MATRIX TOPOLOGY_MATRIX
+/*
+Adjacency matrix in which two atoms are adjacent if they are connected topologically
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
 
 namespace PLMD {
 namespace adjmat {
diff --git a/src/analysis/Analysis.h b/src/analysis/Analysis.h
index 49456224f93a431f844c89ad0714f25bb73a9da5..2a6c371afbdf00f7cf934c3e449b4c9852e117b7 100644
--- a/src/analysis/Analysis.h
+++ b/src/analysis/Analysis.h
@@ -110,6 +110,8 @@ public:
   static void registerKeywords( Keywords& keys );
   explicit Analysis(const ActionOptions&);
   ~Analysis();
+  void calculate(){}
+  void apply(){}
   void accumulate();
   void performOperations( const bool& from_update );
   virtual void performAnalysis()=0;
diff --git a/src/analysis/Average.cpp b/src/analysis/Average.cpp
index 93778b59e5461d7fe679f5fafbe5f4c328b11308..ec2da2ad28b6cad9a6149d2db1adbc945c4ba35b 100644
--- a/src/analysis/Average.cpp
+++ b/src/analysis/Average.cpp
@@ -95,6 +95,8 @@ private:
 public:
   static void registerKeywords( Keywords& keys );
   explicit Average( const ActionOptions& );
+  void calculate(){}
+  void apply(){}
   void performOperations( const bool& from_update );
   void finishAveraging();
   bool isPeriodic(){ return false; } 
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index a2c9c7e23f92c252548883e700d54879106f4a29..53c09e374f024c1574d4bd4b09060b9e312f1e8c 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -24,6 +24,7 @@
 #include "gridtools/ActionWithGrid.h"
 #include "vesselbase/ActionWithVessel.h"
 #include "vesselbase/StoreDataVessel.h"
+#include "multicolvar/MultiColvarBase.h"
 #include "core/PlumedMain.h"
 #include "core/ActionSet.h"
 
@@ -160,9 +161,11 @@ DUMPGRID GRID=hh FILE=histo STRIDE=100000
 class Histogram : public gridtools::ActionWithGrid { 
 private:
   double ww;
+  bool in_apply;
   KernelFunctions* kernel;
-  vesselbase::ActionWithVessel* myvessel;
-  vesselbase::StoreDataVessel* stash;
+  std::vector<double> forcesToApply, finalForces;
+  std::vector<vesselbase::ActionWithVessel*> myvessels;
+  std::vector<vesselbase::StoreDataVessel*> stashes;
   gridtools::HistogramOnGrid* myhist; 
 public:
   static void registerKeywords( Keywords& keys );
@@ -173,7 +176,9 @@ public:
   void finishAveraging();
   bool isPeriodic(){ return false; }
   unsigned getNumberOfDerivatives(); 
+  void turnOnDerivatives();
   void compute( const unsigned& , MultiValue& ) const ;
+  void apply();
 };
 
 PLUMED_REGISTER_ACTION(Histogram,"HISTOGRAM")
@@ -192,19 +197,27 @@ Histogram::Histogram(const ActionOptions&ao):
 Action(ao),
 ActionWithGrid(ao),
 ww(0.0),
-kernel(NULL),
-myvessel(NULL),
-stash(NULL)
+in_apply(false),
+kernel(NULL)
 {
   // Read in arguments 
-  std::string mlab; parse("DATA",mlab);
-  if( mlab.length()>0 ){
-     myvessel = plumed.getActionSet().selectWithLabel<ActionWithVessel*>(mlab);
-     if(!myvessel) error("action labelled " + mlab + " does not exist or is not an ActionWithVessel");
-     stash = myvessel->buildDataStashes( NULL );
-     log.printf("  for all base quantities calculated by %s \n",myvessel->getLabel().c_str() );
-     // Add the dependency
-     addDependency( myvessel );
+  std::vector<std::string> mlab; parseVector("DATA",mlab);
+  if( mlab.size()>0 ){
+     for(unsigned i=0;i<mlab.size();++i){
+         ActionWithVessel* myv = plumed.getActionSet().selectWithLabel<ActionWithVessel*>( mlab[i] );
+         if( !myv ) error("action labelled " + mlab[i] + " does not exist or is not an ActionWithVessel");
+         myvessels.push_back( myv ); stashes.push_back( myv->buildDataStashes( NULL ) );
+         // log.printf("  for all base quantities calculated by %s \n",myvessel->getLabel().c_str() );
+         // Add the dependency
+         addDependency( myv );
+     }
+     unsigned nvals = myvessels[0]->getFullNumberOfTasks();
+     for(unsigned i=1;i<mlab.size();++i){
+         if( nvals!=myvessels[i]->getFullNumberOfTasks() ) error("mismatched number of quantities calculated by actions input to histogram");
+     }
+     log.printf("  for all base quantities calculated by %s ", myvessels[0]->getLabel().c_str() );
+     for(unsigned i=1;i<mlab.size();++i) log.printf(", %s \n", myvessels[i]->getLabel().c_str() );
+     log.printf("\n");
   } else {
      std::vector<Value*> arg; parseArgumentList("ARG",arg);
      if(!arg.empty()){
@@ -220,22 +233,20 @@ stash(NULL)
 
   // Read stuff for grid
   unsigned narg = getNumberOfArguments();
-  if( myvessel ) narg=1;
-  std::vector<std::string> gmin( narg ), gmax( narg );
-  parseVector("GRID_MIN",gmin); parseVector("GRID_MAX",gmax);
-  std::vector<unsigned> nbin; parseVector("GRID_BIN",nbin);
-  std::vector<double> gspacing; parseVector("GRID_SPACING",gspacing);
-  if( nbin.size()!=narg && gspacing.size()!=narg ){
-      error("GRID_BIN or GRID_SPACING must be set");
-  }  
+  if( myvessels.size()>0 ) narg=myvessels.size();
 
   // Input of name and labels
   std::string vstring="COMPONENTS=" + getLabel();
-  if( myvessel ){
-     vstring += " COORDINATES=" + myvessel->getLabel();
+  if( myvessels.size()>0 ){
+     vstring += " COORDINATES=" + myvessels[0]->getLabel();
+     for(unsigned i=1;i<myvessels.size();++i) vstring +="," + myvessels[i]->getLabel();
      // Input for PBC
-     if( myvessel->isPeriodic() ) vstring+=" PBC=T";
+     if( myvessels[0]->isPeriodic() ) vstring+=" PBC=T";
      else vstring+=" PBC=F";
+     for(unsigned i=1;i<myvessels.size();++i){
+         if( myvessels[i]->isPeriodic() ) vstring+=",T";
+         else vstring+=",F";
+     }
   } else {
      vstring += " COORDINATES=" + getPntrToArgument(0)->getName();
      for(unsigned i=1;i<getNumberOfArguments();++i) vstring += "," + getPntrToArgument(i)->getName();
@@ -249,12 +260,25 @@ stash(NULL)
   }
   // And create the grid
   createGrid( "histogram", vstring ); 
-  mygrid->setBounds( gmin, gmax, nbin, gspacing ); 
+  if( mygrid->getType()=="flat" ){
+      std::vector<std::string> gmin( narg ), gmax( narg );
+      parseVector("GRID_MIN",gmin); parseVector("GRID_MAX",gmax);
+      std::vector<unsigned> nbin; parseVector("GRID_BIN",nbin);
+      std::vector<double> gspacing; parseVector("GRID_SPACING",gspacing);
+      if( nbin.size()!=narg && gspacing.size()!=narg ){
+          error("GRID_BIN or GRID_SPACING must be set");
+      }
+      mygrid->setBounds( gmin, gmax, nbin, gspacing ); 
+  } else {
+      std::vector<unsigned> nbin; parseVector("GRID_BIN",nbin);
+      if( nbin.size()!=1 ) error("should only be one index for number of bins with spherical grid");
+      if( mygrid->getType()=="fibonacci" ) mygrid->setupFibonacciGrid( nbin[0] );
+  }
   myhist = dynamic_cast<gridtools::HistogramOnGrid*>( mygrid ); 
   plumed_assert( myhist ); 
-  if( myvessel ){
+  if( myvessels.size()>0 ){
      // Create a task list
-     for(unsigned i=0;i<myvessel->getFullNumberOfTasks();++i) addTaskToList(i);
+     for(unsigned i=0;i<myvessels[0]->getFullNumberOfTasks();++i) addTaskToList(i);
      setAveragingAction( mygrid, true );
   } else {
      // Create a task list
@@ -265,25 +289,56 @@ stash(NULL)
   checkRead(); 
 }
 
+void Histogram::turnOnDerivatives(){
+  ActionWithGrid::turnOnDerivatives();
+  std::vector<AtomNumber> all_atoms, tmp_atoms;
+  for(unsigned i=0;i<myvessels.size();++i){
+      multicolvar::MultiColvarBase* mbase=dynamic_cast<multicolvar::MultiColvarBase*>( myvessels[i] );
+      if( !mbase ) error("do not know how to get histogram derivatives for actions of type " + myvessels[i]->getName() );
+      tmp_atoms = mbase->getAbsoluteIndexes();
+      for(unsigned j=0;j<tmp_atoms.size();++j) all_atoms.push_back( tmp_atoms[j] );
+  }
+  ActionAtomistic::requestAtoms( all_atoms ); 
+  finalForces.resize( 3*all_atoms.size() + 9 ); 
+  forcesToApply.resize( 3*all_atoms.size() + 9*myvessels.size() );
+  // And make sure we still have the dependencies which are cleared by requestAtoms
+  for(unsigned i=0;i<myvessels.size();++i) addDependency( myvessels[i] );
+  // And resize the histogram so that we have a place to store the forces
+  in_apply=true; mygrid->resize(); in_apply=false;
+}
+
 unsigned Histogram::getNumberOfDerivatives(){ 
-  if( myvessel) return 1; 
-  return getNumberOfArguments(); 
+  if( in_apply ){
+     unsigned nder=0;
+     for(unsigned i=0;i<myvessels.size();++i) nder += myvessels[i]->getNumberOfDerivatives();
+     return nder;
+  }
+  return getNumberOfArguments();
 }
 
 unsigned Histogram::getNumberOfQuantities() const {
-  if( myvessel ) return 3;
+  if( myvessels.size()>0 ) return myvessels.size()+2;
   return 2;
 }
 
 void Histogram::prepareForAveraging(){
-  if( myvessel ){
+  if( myvessels.size()>0 ){
       deactivateAllTasks(); double norm=0;
-      std::vector<double> cvals( myvessel->getNumberOfQuantities() );
-      for(unsigned i=0;i<stash->getNumberOfStoredValues();++i){
-          taskFlags[i]=1; stash->retrieveSequentialValue(i, false, cvals );
-          norm += cvals[0];
+      for(unsigned i=0;i<stashes[0]->getNumberOfStoredValues();++i){
+          std::vector<double> cvals( myvessels[0]->getNumberOfQuantities() ); 
+          stashes[0]->retrieveSequentialValue( i, false, cvals ); 
+          unsigned itask=myvessels[0]->getActiveTask(i); double tnorm = cvals[0];
+          for(unsigned j=1;j<myvessels.size();++j){
+              if( myvessels[j]->getActiveTask(i)!=itask ) error("mismatched task identities in histogram suggests histogram is meaningless");
+              if( cvals.size()!=myvessels[j]->getNumberOfQuantities() ) cvals.resize( myvessels[j]->getNumberOfQuantities() );
+              stashes[j]->retrieveSequentialValue( i, false, cvals ); tnorm *= cvals[0];
+          }
+          norm += tnorm; taskFlags[i]=1;
       }
-      lockContributors(); ww = cweight / norm;
+      lockContributors(); 
+      // Sort out normalization of histogram
+      if( !noNormalization() ) ww = cweight / norm;
+      else ww = cweight;  
   } else {
       // Now fetch the kernel and the active points
       std::vector<double> point( getNumberOfArguments() );  
@@ -303,29 +358,101 @@ void Histogram::prepareForAveraging(){
   }
 }
 
-void Histogram::performOperations( const bool& from_update ){ if( !myvessel ) plumed_dbg_assert( !myhist->noDiscreteKernels() ); }
+void Histogram::performOperations( const bool& from_update ){ if( myvessels.size()==0 ) plumed_dbg_assert( !myhist->noDiscreteKernels() ); }
 
 void Histogram::finishAveraging(){
-  if( !myvessel ) delete kernel;
+  if( myvessels.size()==0 ) delete kernel;
 }
 
 void Histogram::compute( const unsigned& current, MultiValue& myvals ) const {  
-  if( myvessel ){
-      std::vector<double> cvals( myvessel->getNumberOfQuantities() );
-      stash->retrieveSequentialValue( current, false, cvals );
-      myvals.setValue( 0, cvals[0] ); myvals.setValue( 1, cvals[1] ); myvals.setValue( 2, ww );
+  if( myvessels.size()>0 ){
+      std::vector<double> cvals( myvessels[0]->getNumberOfQuantities() );
+      stashes[0]->retrieveSequentialValue( current, false, cvals );
+      unsigned derbase; double totweight=cvals[0], tnorm = cvals[0]; myvals.setValue( 1, cvals[1] ); 
+      // Get the derivatives as well if we are in apply
+      if( in_apply ){
+           // This bit gets the total weight
+           double weight0 = cvals[0];  // Store the current weight
+           for(unsigned j=1;j<myvessels.size();++j){
+               stashes[j]->retrieveSequentialValue( current, false, cvals ); totweight *= cvals[0]; 
+           }
+           // And this bit the derivatives
+           MultiValue tmpval( myvessels[0]->getNumberOfQuantities(), myvessels[0]->getNumberOfDerivatives() ); 
+           stashes[0]->retrieveDerivatives( stashes[0]->getTrueIndex(current), false, tmpval );
+           for(unsigned j=0;j<tmpval.getNumberActive();++j){
+               unsigned jder=tmpval.getActiveIndex(j); 
+               myvals.addDerivative( 1, jder, tmpval.getDerivative(1,jder) );
+               myvals.addDerivative( 0, jder, (totweight/weight0)*tmpval.getDerivative(0,jder) );
+           }
+           derbase = myvessels[0]->getNumberOfDerivatives();
+      }
+      for(unsigned i=1;i<myvessels.size();++i){
+          if( cvals.size()!=myvessels[i]->getNumberOfQuantities() ) cvals.resize( myvessels[i]->getNumberOfQuantities() );
+          stashes[i]->retrieveSequentialValue( current, false, cvals );
+          tnorm *= cvals[0]; myvals.setValue( 1+i, cvals[1] ); 
+          // Get the derivatives as well if we are in apply
+          if( in_apply ){
+               MultiValue tmpval( myvessels[i]->getNumberOfQuantities(), myvessels[i]->getNumberOfDerivatives() );
+               stashes[i]->retrieveDerivatives( stashes[i]->getTrueIndex(current), false, tmpval );
+               for(unsigned j=0;j<tmpval.getNumberActive();++j){
+                   unsigned jder=tmpval.getActiveIndex(j); 
+                   myvals.addDerivative( 1+i, derbase+jder, tmpval.getDerivative(1,jder) );
+                   myvals.addDerivative( 0, derbase+jder, (totweight/cvals[0])*tmpval.getDerivative(0,jder) );
+               }
+               derbase += myvessels[i]->getNumberOfDerivatives();
+          }
+      }
+      myvals.setValue( 0, tnorm ); myvals.setValue( 1+myvessels.size(), ww ); 
+      if( in_apply ) myvals.updateDynamicList();
   } else {
+      plumed_assert( !in_apply );
       std::vector<Value*> vv( myhist->getVectorOfValues() );
       std::vector<double> val( getNumberOfArguments() ), der( getNumberOfArguments() ); 
       // Retrieve the location of the grid point at which we are evaluating the kernel
       mygrid->getGridPointCoordinates( current, val );
-      for(unsigned i=0;i<getNumberOfArguments();++i) vv[i]->set( val[i] );
-      // Evaluate the histogram at the relevant grid point and set the values 
-      double vvh = kernel->evaluate( vv, der ,true); myvals.setValue( 1, vvh );
+      if( kernel ){
+          for(unsigned i=0;i<getNumberOfArguments();++i) vv[i]->set( val[i] );
+          // Evaluate the histogram at the relevant grid point and set the values 
+          double vvh = kernel->evaluate( vv, der ,true); myvals.setValue( 1, vvh );
+      } else {
+          // Evalulate dot product
+          double dot=0; for(unsigned j=0;j<getNumberOfArguments();++j){ dot+=val[j]*getArgument(j); der[j]=val[j]; }
+          // Von misses distribution for concentration parameter
+          double newval = (myhist->von_misses_norm)*exp( (myhist->von_misses_concentration)*dot ); myvals.setValue( 1, newval );
+          // And final derivatives
+          for(unsigned j=0;j<getNumberOfArguments();++j) der[j] *= (myhist->von_misses_concentration)*newval;
+      }
       // Set the derivatives and delete the vector of values
       for(unsigned i=0;i<getNumberOfArguments();++i){ myvals.setDerivative( 1, i, der[i] ); delete vv[i]; }
   }
 }
 
+void Histogram::apply(){
+  if( !myhist->wasForced() ) return ;
+  in_apply=true; 
+  // Run the loop to calculate the forces
+  runAllTasks(); finishAveraging(); 
+  // We now need to retrieve the buffer and set the forces on the atoms
+  myhist->applyForce( forcesToApply ); 
+  // Now make the forces make sense for the virial
+  unsigned fbase=0, tbase=0, vbase = getNumberOfDerivatives() - myvessels.size()*9;
+  for(unsigned i=vbase;i<vbase+9;++i) finalForces[i]=0.0;
+  for(unsigned i=0;i<myvessels.size();++i){
+      for(unsigned j=0;j<myvessels[i]->getNumberOfDerivatives()-9;++j){
+          finalForces[fbase + j] = forcesToApply[tbase + j];
+      }
+      unsigned k=0;
+      for(unsigned j=myvessels[i]->getNumberOfDerivatives()-9;j<myvessels[i]->getNumberOfDerivatives();++j){
+          finalForces[vbase + k] += forcesToApply[tbase + j]; k++;
+      }
+      fbase += myvessels[i]->getNumberOfDerivatives() - 9;
+      tbase += myvessels[i]->getNumberOfDerivatives();
+  }
+  // And set the final forces on the atoms
+  setForcesOnAtoms( finalForces );
+  // Reset everything for next regular loop
+  in_apply=false; 
+}
+
 }
 }
diff --git a/src/analysis/Makefile b/src/analysis/Makefile
index bdf98d20ab3948dfb71b0fdf83bf7c9e5364aaca..02080ce4bf8899b32236ac292b3cb42660b01715 100644
--- a/src/analysis/Makefile
+++ b/src/analysis/Makefile
@@ -1,4 +1,4 @@
-USE=core tools reference vesselbase gridtools
+USE=core tools reference vesselbase gridtools multicolvar
 
 #generic makefile
 include ../maketools/make.module
diff --git a/src/bias/Bias.h b/src/bias/Bias.h
index b0f6074c9ff7867df2c51dfe09c3499293777c07..551372dec81b883343280737a7f84353aba005d5 100644
--- a/src/bias/Bias.h
+++ b/src/bias/Bias.h
@@ -47,8 +47,6 @@ class Bias :
 /// the pointer to the bias component
   Value *valueBias;
 protected:
-/// set the forces to zero
-  void resetOutputForces();
 /// set the force from the bias on argument i, this automatically set the partial derivative of the bias with respect to i to -f
   void setOutputForce(int i,double f);
 /// set the value of the bias
@@ -71,11 +69,6 @@ void Bias::setBias(double bias){
  valueBias->set(bias); 
 }
 
-inline
-void Bias::resetOutputForces(){
-  for(unsigned i=0;i<outputForces.size();++i) outputForces[i]=0.0;
-}
-
 inline
 unsigned Bias::getNumberOfDerivatives(){
   return getNumberOfArguments();
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 8dd77a36637479e9a8499bc0d156f56ee2008249..bfa9b8205cddd964d77c76f9ade543a30aaa8c11 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -491,11 +491,11 @@ last_step_warn_grid(0)
   } else {
     error("I do not know this type of adaptive scheme");	
   }
-  // parse the sigma
-  parseVector("SIGMA",sigma0_);
 
   parse("FMT",fmt);
 
+  // parse the sigma
+  parseVector("SIGMA",sigma0_);
   if(adaptive_==FlexibleBin::none){
     // if you use normal sigma you need one sigma per argument 
     if( sigma0_.size()!=getNumberOfArguments() ) error("number of arguments does not match number of SIGMA parameters");
@@ -512,16 +512,16 @@ last_step_warn_grid(0)
     } 
     // here evtl parse the sigma min and max values
     parseVector("SIGMA_MIN",sigma0min_);
-    if(sigma0min_.size()>0 && sigma0min_.size()<getNumberOfArguments()) {
-      error("the number of SIGMA_MIN values be at least the number of the arguments");
+    if(sigma0min_.size()>0 && sigma0min_.size()!=getNumberOfArguments()) {
+      error("the number of SIGMA_MIN values be the same of the number of the arguments");
     } else if(sigma0min_.size()==0) { 
       sigma0min_.resize(getNumberOfArguments());
       for(unsigned i=0;i<getNumberOfArguments();i++){sigma0min_[i]=-1.;}	
     }
  
     parseVector("SIGMA_MAX",sigma0max_);
-    if(sigma0max_.size()>0 && sigma0max_.size()<getNumberOfArguments()) {
-      error("the number of SIGMA_MAX values be at least the number of the arguments"); 
+    if(sigma0max_.size()>0 && sigma0max_.size()!=getNumberOfArguments()) {
+      error("the number of SIGMA_MAX values be the same of the number of the arguments"); 
     } else if(sigma0max_.size()==0) { 
       sigma0max_.resize(getNumberOfArguments());
       for(unsigned i=0;i<getNumberOfArguments();i++){sigma0max_[i]=-1.;}	
@@ -590,12 +590,10 @@ last_step_warn_grid(0)
         for(unsigned i=0;i<gspacing.size();i++) gspacing[i]=0.2*sigma0_[i];
       } else {
         // with adaptive hills and grid a sigma min must be specified
-        if(sigma0min_.size()==0) error("When using Adaptive Gaussians on a grid SIGMA_MIN must be specified");
+        for(unsigned i=0;i<sigma0min_.size();i++) if(sigma0min_[i]<=0) error("When using Adaptive Gaussians on a grid SIGMA_MIN must be specified");
         log<<"  Binsize not specified, 1/5 of sigma_min will be be used\n";
-        plumed_assert(sigma0_.size()==getNumberOfArguments());
         gspacing.resize(getNumberOfArguments());
         for(unsigned i=0;i<gspacing.size();i++) gspacing[i]=0.2*sigma0min_[i];
-        //error("At least one among GRID_BIN and GRID_SPACING should be used");
       }
     } else if(gspacing.size()!=0 && gbin.size()==0){
       log<<"  The number of bins will be estimated from GRID_SPACING\n";
@@ -745,25 +743,27 @@ last_step_warn_grid(0)
 
   // initializing and checking grid
   if(grid_){
-    // check for adaptive and sigma_min
-    if(sigma0min_.size()==0&&adaptive_!=FlexibleBin::none) error("When using Adaptive Gaussians on a grid SIGMA_MIN must be specified");
-    // check for mesh and sigma size
-    for(unsigned i=0;i<getNumberOfArguments();i++) {
-      double a,b;
-      Tools::convert(gmin[i],a);
-      Tools::convert(gmax[i],b);
-      double mesh=(b-a)/((double)gbin[i]);
-      if(mesh>0.5*sigma0_[i]) log<<"  WARNING: Using a METAD with a Grid Spacing larger than half of the Gaussians width can produce artifacts\n";
-    }
-    std::string funcl=getLabel() + ".bias";
-    if(!sparsegrid){BiasGrid_=new Grid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
-    else{BiasGrid_=new SparseGrid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
-    std::vector<std::string> actualmin=BiasGrid_->getMin();
-    std::vector<std::string> actualmax=BiasGrid_->getMax();
-    for(unsigned i=0;i<getNumberOfArguments();i++){
-      if(gmin[i]!=actualmin[i]) log<<"  WARNING: GRID_MIN["<<i<<"] has been adjusted to "<<actualmin[i]<<" to fit periodicity\n";
-      if(gmax[i]!=actualmax[i]) log<<"  WARNING: GRID_MAX["<<i<<"] has been adjusted to "<<actualmax[i]<<" to fit periodicity\n";
-    }
+   // check for mesh and sigma size
+   for(unsigned i=0;i<getNumberOfArguments();i++) {
+     double a,b;
+     Tools::convert(gmin[i],a);
+     Tools::convert(gmax[i],b);
+     double mesh=(b-a)/((double)gbin[i]);
+     if(adaptive_==FlexibleBin::none) {
+       if(mesh>0.5*sigma0_[i]) log<<"  WARNING: Using a METAD with a Grid Spacing larger than half of the Gaussians width can produce artifacts\n";
+     } else {
+       if(mesh>0.5*sigma0min_[i]||sigma0min_[i]<0.) log<<"  WARNING: to use a METAD with a GRID and ADAPTIVE you need to set a Grid Spacing larger than half of the Gaussians \n";
+     }
+   }
+   std::string funcl=getLabel() + ".bias";
+   if(!sparsegrid){BiasGrid_=new Grid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
+   else{BiasGrid_=new SparseGrid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
+   std::vector<std::string> actualmin=BiasGrid_->getMin();
+   std::vector<std::string> actualmax=BiasGrid_->getMax();
+   for(unsigned i=0;i<getNumberOfArguments();i++){
+     if(gmin[i]!=actualmin[i]) log<<"  WARNING: GRID_MIN["<<i<<"] has been adjusted to "<<actualmin[i]<<" to fit periodicity\n";
+     if(gmax[i]!=actualmax[i]) log<<"  WARNING: GRID_MAX["<<i<<"] has been adjusted to "<<actualmax[i]<<" to fit periodicity\n";
+   }
   }
 
   // restart from external grid
@@ -875,6 +875,7 @@ last_step_warn_grid(0)
       if(r>0) gridfilename_="/dev/null";
       gridfile_.enforceSuffix("");
     }
+    if(mw_n_>1) gridfile_.enforceSuffix("");
     gridfile_.open(gridfilename_);
   }
 
@@ -887,6 +888,7 @@ last_step_warn_grid(0)
     if(r>0) ifilesnames[mw_id_]="/dev/null";
     hillsOfile_.enforceSuffix("");
   }
+  if(mw_n_>1) hillsOfile_.enforceSuffix("");
   hillsOfile_.open(ifilesnames[mw_id_]);
   if(fmt.length()>0) hillsOfile_.fmtField(fmt);
   hillsOfile_.addConstantField("multivariate");
@@ -1060,20 +1062,11 @@ void MetaD::addGaussian(const Gaussian& hill)
 vector<unsigned> MetaD::getGaussianSupport(const Gaussian& hill)
 {
   vector<unsigned> nneigh;
-  if(doInt_){
-    double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
-    if(hill.center[0]+cutoff > uppI_ || hill.center[0]-cutoff < lowI_) { 
-      // in this case, we updated the entire grid to avoid problems
-      return BiasGrid_->getNbin();
-    } else {
-      nneigh.push_back( static_cast<unsigned>(ceil(cutoff/BiasGrid_->getDx()[0])) );
-      return nneigh;
-    }
-  }
- 
+  vector<double> cutoff; 
+  unsigned ncv=getNumberOfArguments();
+
   // traditional or flexible hill? 
   if(hill.multivariate){
-    unsigned ncv=getNumberOfArguments();
     unsigned k=0;
     Matrix<double> mymatrix(ncv,ncv);
     for(unsigned i=0;i<ncv;i++){
@@ -1095,15 +1088,28 @@ vector<unsigned> MetaD::getGaussianSupport(const Gaussian& hill)
       if(myautoval[i]>maxautoval){maxautoval=myautoval[i];ind_maxautoval=i;}
     }  
     for(unsigned i=0;i<ncv;i++){
-      const double cutoff=sqrt(2.0*DP2CUTOFF)*abs(sqrt(maxautoval)*myautovec(i,ind_maxautoval));
-      nneigh.push_back( static_cast<unsigned>(ceil(cutoff/BiasGrid_->getDx()[i])) );
+      cutoff.push_back(sqrt(2.0*DP2CUTOFF)*abs(sqrt(maxautoval)*myautovec(i,ind_maxautoval)));
     }
   } else {
-    for(unsigned i=0;i<getNumberOfArguments();++i){
-      const double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[i];
-      nneigh.push_back( static_cast<unsigned>(ceil(cutoff/BiasGrid_->getDx()[i])) );
+    for(unsigned i=0;i<ncv;++i){
+      cutoff.push_back(sqrt(2.0*DP2CUTOFF)*hill.sigma[i]);
     }
   }
+
+  if(doInt_){
+    if(hill.center[0]+cutoff[0] > uppI_ || hill.center[0]-cutoff[0] < lowI_) { 
+      // in this case, we updated the entire grid to avoid problems
+      return BiasGrid_->getNbin();
+    } else {
+      nneigh.push_back( static_cast<unsigned>(ceil(cutoff[0]/BiasGrid_->getDx()[0])) );
+      return nneigh;
+    }
+  } else {
+    for(unsigned i=0;i<ncv;i++){
+      nneigh.push_back( static_cast<unsigned>(ceil(cutoff[i]/BiasGrid_->getDx()[i])) );
+    }
+  }
+ 
   return nneigh;
 }
 
@@ -1209,7 +1215,6 @@ double MetaD::evaluateGaussian(const vector<double>& cv, const Gaussian& hill, d
       if(der){
         for(unsigned i=0;i<cv.size();++i){
           double tmp=0.0;
-          k=i;
           for(unsigned j=0;j<cv.size();++j){
             tmp += dp_[j]*mymatrix(i,j)*bias;
           }
diff --git a/src/bias/Metainference.cpp b/src/bias/Metainference.cpp
index b0d04169407a97af8355f60481a3ca2486467f96..910dc595375c739f2be4192d93c255bfbbf90165 100644
--- a/src/bias/Metainference.cpp
+++ b/src/bias/Metainference.cpp
@@ -25,6 +25,7 @@
 #include "core/Atoms.h"
 #include "core/Value.h"
 #include <cmath>
+#include <ctime>
 
 using namespace std;
 
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index f0724fcb8e2ac9e20387108aafb64613a5b5afeb..cbe34fde47f16ad0bce156b1a96a87a7175f264b 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -26,13 +26,15 @@
 #include "core/PlumedMain.h"
 #include "core/Atoms.h"
 #include "tools/Exception.h"
+#include "core/FlexibleBin.h"
+#include "tools/Matrix.h"
 #include "tools/Random.h"
 #include <string>
 #include <cstring>
 #include "tools/File.h"
-#include "time.h"
 #include <iostream>
 #include <limits>
+#include <ctime>
 
 #define DP2CUTOFF 6.25
 
@@ -119,6 +121,13 @@ Also notice that with well-tempered metadynamics the HILLS files do not contain
 but the negative of the free-energy estimate. This choice has the advantage that
 one can restart a simulation using a different value for the \f$\Delta T\f$. The applied bias will be scaled accordingly.
 
+Note that you can use here also the flexible gaussian approach  \cite Branduardi:2012dl
+in which you can adapt the gaussian to the extent of Cartesian space covered by a variable or
+to the space in collective variable covered in a given time. In this case the width of the deposited
+gaussian potential is denoted by one value only that is a Cartesian space (ADAPTIVE=GEOM) or a time
+(ADAPTIVE=DIFF). Note that a specific integration technique for the deposited gaussians
+should be used in this case. Check the documentation for utility sum_hills.
+
 With the keyword INTERVAL one changes the metadynamics algorithm setting the bias force equal to zero 
 outside boundary \cite baftizadeh2012protein. If, for example, metadynamics is performed on a CV s and one is interested only 
 to the free energy for s > sw, the history dependent potential is still updated according to the above
@@ -134,7 +143,7 @@ boundaries. Note that:
 - If in the region outside the limit sw the system has a free energy minimum, the INTERVAL keyword should 
   be used together with a \ref UPPER_WALLS or \ref LOWER_WALLS at sw.
   
-Multiple walkers  \cite multiplewalkers can also be used, in the MPI implementation only. See below the examples.
+Multiple walkers  \cite multiplewalkers can also be used. See below the examples.
 
 \par Examples
 The following input is for PBMetaD calculation using as
@@ -164,7 +173,7 @@ PRINT ARG=d1,d2,pb.bias STRIDE=100 FILE=COLVAR
 \endverbatim
 
 \par 
-Only the MPI version of multiple-walkers is currently implemented.
+The following input enables the MPI version of multiple-walkers.
 \verbatim
 DISTANCE ATOMS=3,5 LABEL=d1
 DISTANCE ATOMS=2,4 LABEL=d2
@@ -172,11 +181,36 @@ PBMETAD ...
 ARG=d1,d2 SIGMA=0.2,0.2 HEIGHT=0.3 
 PACE=500 BIASFACTOR=8 LABEL=pb 
 FILE=HILLS_d1,HILLS_d2
-MULTIPLE_WALKERS
+WALKERS_MPI
 ... PBMETAD
 PRINT ARG=d1,d2,pb.bias STRIDE=100 FILE=COLVAR
 \endverbatim
 
+\par
+The disk version of multiple-walkers can be 
+enabled by setting the number of walker used, the id of the  
+current walker which interprets the input file, the directory where the   
+hills containing files resides, and the frequency to read the other walkers.
+Here is an example
+\verbatim
+DISTANCE ATOMS=3,5 LABEL=d1
+DISTANCE ATOMS=2,4 LABEL=d2
+PBMETAD ...
+ARG=d1,d2 SIGMA=0.2,0.2 HEIGHT=0.3 
+PACE=500 BIASFACTOR=8 LABEL=pb 
+FILE=HILLS_d1,HILLS_d2
+WALKERS_N=10
+WALKERS_ID=3
+WALKERS_DIR=../
+WALKERS_RSTRIDE=100
+... PBMETAD
+PRINT ARG=d1,d2,pb.bias STRIDE=100 FILE=COLVAR
+\endverbatim
+where  WALKERS_N is the total number of walkers, WALKERS_ID is the   
+id of the present walker (starting from 0 ) and the WALKERS_DIR is the directory  
+where all the walkers are located. WALKERS_RSTRIDE is the number of step between 
+one update and the other. 
+
 */
 //+ENDPLUMEDOC
 
@@ -187,10 +221,17 @@ private:
    vector<double> center;
    vector<double> sigma;
    double height;
-   Gaussian(const vector<double> & center,const vector<double> & sigma, double height):
-     center(center),sigma(sigma),height(height){}
+   bool   multivariate; // this is required to discriminate the one dimensional case 
+   vector<double> invsigma;
+   Gaussian(const vector<double> & center,const vector<double> & sigma, double height, bool multivariate):
+     center(center),sigma(sigma),height(height),multivariate(multivariate),invsigma(sigma){
+       // to avoid troubles from zero element in flexible hills
+       for(unsigned i=0;i<invsigma.size();++i) abs(invsigma[i])>1.e-20?invsigma[i]=1.0/invsigma[i]:0.; 
+     }
   };
   vector<double> sigma0_;
+  vector<double> sigma0min_;
+  vector<double> sigma0max_;
   vector< vector<Gaussian> > hills_;
   vector<OFile*> hillsOfiles_;
   vector<OFile*> gridfiles_;
@@ -202,11 +243,21 @@ private:
   int     stride_;
   int     wgridstride_;
   bool    welltemp_;
-  bool    multiple_w;
-  unsigned nw_;
+  int mw_n_;
+  string mw_dir_;
+  int mw_id_;
+  int mw_rstride_;
+  bool    walkers_mpi;
+  unsigned mpi_nw_;
+  unsigned mpi_id_;
+  vector<string> hillsfname;
+  vector<IFile*> ifiles;
+  vector<string> ifilesnames;
   vector<double> uppI_;
   vector<double> lowI_;
   vector<bool>  doInt_;
+  int adaptive_;
+  vector<FlexibleBin> flexbin;
   bool isFirstStep;
 
   void   readGaussians(unsigned iarg, IFile*);
@@ -216,7 +267,7 @@ private:
   double getBiasAndDerivatives(unsigned iarg, const vector<double>&, double* der=NULL);
   double evaluateGaussian(unsigned iarg, const vector<double>&, const Gaussian&,double* der=NULL);
   vector<unsigned> getGaussianSupport(unsigned iarg, const Gaussian&);
-  bool   scanOneHill(unsigned iarg, IFile *ifile,  vector<Value> &v, vector<double> &center, vector<double>  &sigma, double &height);
+  bool   scanOneHill(unsigned iarg, IFile *ifile,  vector<Value> &v, vector<double> &center, vector<double>  &sigma, double &height, bool &multivariate);
   std::string fmt;
 
 public:
@@ -225,6 +276,7 @@ public:
   void calculate();
   void update();
   static void registerKeywords(Keywords& keys);
+  bool checkNeedsGradients()const{if(adaptive_==FlexibleBin::geometry){return true;}else{return false;}}
 };
 
 PLUMED_REGISTER_ACTION(PBMetaD,"PBMETAD")
@@ -234,7 +286,7 @@ void PBMetaD::registerKeywords(Keywords& keys){
   keys.use("ARG");
   keys.add("compulsory","SIGMA","the widths of the Gaussian hills");
   keys.add("compulsory","PACE","the frequency for hill addition, one for all biases");
-  keys.add("compulsory","FILE","files in which the lists of added hills are stored");
+  keys.add("optional","FILE","files in which the lists of added hills are stored");
   keys.add("optional","HEIGHT","the height of the Gaussian hills, one for all biases. Compulsory unless TAU, TEMP and BIASFACTOR are given");
   keys.add("optional","FMT","specify format for HILLS files (useful for decrease the number of digits in regtests)");
   keys.add("optional","BIASFACTOR","use well tempered metadynamics with this biasfactor, one for all biases.  Please note you must also specify temp");
@@ -249,9 +301,19 @@ void PBMetaD::registerKeywords(Keywords& keys){
   keys.add("optional","GRID_SPACING","the approximate grid spacing (to be used as an alternative or together with GRID_BIN)");
   keys.addFlag("GRID_SPARSE",false,"use a sparse grid to store hills");
   keys.addFlag("GRID_NOSPLINE",false,"don't use spline interpolation with grids");
+  keys.add("optional","WALKERS_ID", "walker id");
+  keys.add("optional","WALKERS_N", "number of walkers");
+  keys.add("optional","WALKERS_DIR", "shared directory with the hills files from all the walkers");
+  keys.add("optional","WALKERS_RSTRIDE","stride for reading hills files");
   keys.add("optional","INTERVAL_MIN","monodimensional lower limits, outside the limits the system will not feel the biasing force.");
   keys.add("optional","INTERVAL_MAX","monodimensional upper limits, outside the limits the system will not feel the biasing force.");
-  keys.addFlag("MULTIPLE_WALKERS",false,"Switch on MPI version of multiple walkers");
+  keys.add("optional","ADAPTIVE","use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme. Sigma is one number that has distance units or timestep dimensions");
+  keys.add("optional","SIGMA_MAX","the upper bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
+  keys.add("optional","SIGMA_MIN","the lower bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
+  keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with other WALKERS_* options");
+  keys.use("RESTART");
+  keys.use("UPDATE_FROM");
+  keys.use("UPDATE_UNTIL");
 }
 
 PBMetaD::~PBMetaD(){
@@ -266,29 +328,93 @@ PBMetaD::~PBMetaD(){
     delete gridfiles_[i];
    }
   }
+  // close files
+  for(unsigned i=0;i<ifiles.size();++i){
+   if(ifiles[i]->isOpen()) ifiles[i]->close();
+   delete ifiles[i];
+  }
 }
 
 PBMetaD::PBMetaD(const ActionOptions& ao):
 PLUMED_BIAS_INIT(ao),
 grid_(false), height0_(std::numeric_limits<double>::max()),
 biasf_(1.0), kbt_(0.0), stride_(0), wgridstride_(0), welltemp_(false),
-multiple_w(false), isFirstStep(true)
+mw_n_(1), mw_dir_("./"), mw_id_(0), mw_rstride_(1),
+walkers_mpi(false), mpi_nw_(0),
+adaptive_(FlexibleBin::none),
+isFirstStep(true)
 {
+  // parse the flexible hills
+  string adaptiveoption;
+  adaptiveoption="NONE";
+  parse("ADAPTIVE",adaptiveoption);
+  if(adaptiveoption=="GEOM"){
+    log.printf("  Uses Geometry-based hills width: sigma must be in distance units and only one sigma is needed\n");
+    adaptive_=FlexibleBin::geometry;	
+  } else if(adaptiveoption=="DIFF"){
+    log.printf("  Uses Diffusion-based hills width: sigma must be in timesteps and only one sigma is needed\n");
+    adaptive_=FlexibleBin::diffusion;	
+  } else if(adaptiveoption=="NONE"){
+    adaptive_=FlexibleBin::none;	
+  } else {
+    error("I do not know this type of adaptive scheme");	
+  }
 
   parse("FMT",fmt);
 
   // parse the sigma
   parseVector("SIGMA",sigma0_);
-  if( sigma0_.size()!=getNumberOfArguments() ) error("number of arguments does not match number of SIGMA parameters");
+  if(adaptive_==FlexibleBin::none){
+    // if you use normal sigma you need one sigma per argument 
+    if( sigma0_.size()!=getNumberOfArguments() ) error("number of arguments does not match number of SIGMA parameters");
+  } else {
+    // if you use flexible hills you need one sigma  
+    if(sigma0_.size()!=1){
+      error("If you choose ADAPTIVE you need only one sigma according to your choice of type (GEOM/DIFF)");
+    } 
+    // if adaptive then the number must be an integer
+    if(adaptive_==FlexibleBin::diffusion){
+      if(int(sigma0_[0])-sigma0_[0]>1.e-9 || int(sigma0_[0])-sigma0_[0] <-1.e-9 || int(sigma0_[0])<1 ){
+       	error("In case of adaptive hills with diffusion, the sigma must be an integer which is the number of timesteps\n");	
+      } 
+    } 
+    // here evtl parse the sigma min and max values
+    parseVector("SIGMA_MIN",sigma0min_);
+    if(sigma0min_.size()>0 && sigma0min_.size()!=getNumberOfArguments()) {
+      error("the number of SIGMA_MIN values be the same of the number of the arguments");
+    } else if(sigma0min_.size()==0) { 
+      sigma0min_.resize(getNumberOfArguments());
+      for(unsigned i=0;i<getNumberOfArguments();i++){sigma0min_[i]=-1.;}	
+    }
+ 
+    parseVector("SIGMA_MAX",sigma0max_);
+    if(sigma0max_.size()>0 && sigma0max_.size()!=getNumberOfArguments()) {
+      error("the number of SIGMA_MAX values be the same of the number of the arguments"); 
+    } else if(sigma0max_.size()==0) { 
+      sigma0max_.resize(getNumberOfArguments());
+      for(unsigned i=0;i<getNumberOfArguments();i++){sigma0max_[i]=-1.;}	
+    }
+ 
+    for(unsigned i=0;i<getNumberOfArguments();i++) {
+      vector<double> tmp_smin, tmp_smax;
+      tmp_smin.resize(1,sigma0min_[i]);
+      tmp_smax.resize(1,sigma0max_[i]);
+      flexbin.push_back(FlexibleBin(adaptive_,this,i,sigma0_[0],tmp_smin,tmp_smax));
+    }
+  }
  
   // note: HEIGHT is not compulsory, since one could use the TAU keyword, see below
   parse("HEIGHT",height0_);
   parse("PACE",stride_);
   if(stride_<=0) error("frequency for hill addition is nonsensical");
   
-  vector<string> hillsfname;
   parseVector("FILE",hillsfname);
-  if( hillsfname.size()!=getNumberOfArguments() ) error("number of FILE arguments does not match number of HILLS files");
+  if(hillsfname.size()==0) {
+    for(unsigned i=0;i<getNumberOfArguments();i++) hillsfname.push_back("HILLS."+getPntrToArgument(i)->getName());
+  } 
+  if( hillsfname.size()!=getNumberOfArguments() ) {
+    error("number of FILE arguments does not match number of HILLS files");
+  }
 
   parse("BIASFACTOR",biasf_);
   if( biasf_<1.0 ) error("well tempered bias factor is nonsensical");
@@ -312,8 +438,15 @@ multiple_w(false), isFirstStep(true)
     height0_=(kbt_*(biasf_-1.0))/tau*getTimeStep()*stride_;
   }
   
+  // Multiple walkers
+  parse("WALKERS_N",mw_n_);
+  parse("WALKERS_ID",mw_id_);
+  if(mw_n_<=mw_id_) error("walker ID should be a numerical value less than the total number of walkers");
+  parse("WALKERS_DIR",mw_dir_);
+  parse("WALKERS_RSTRIDE",mw_rstride_);
+
   // MPI version
-  parseFlag("MULTIPLE_WALKERS",multiple_w);
+  parseFlag("WALKERS_MPI",walkers_mpi);
 
   // Grid file
   vector<string> gridfilenames_;
@@ -347,10 +480,18 @@ multiple_w(false), isFirstStep(true)
   if(gbin.size()!=0     && gmin.size()==0) error("If GRID_SPACING is present also GRID_MIN should be present");
   if(gmin.size()!=0){
     if(gbin.size()==0 && gspacing.size()==0){
+      if(adaptive_==FlexibleBin::none){
         log<<"  Binsize not specified, 1/10 of sigma will be be used\n";
         plumed_assert(sigma0_.size()==getNumberOfArguments());
         gspacing.resize(getNumberOfArguments());
         for(unsigned i=0;i<gspacing.size();i++) gspacing[i]=0.1*sigma0_[i];
+      } else {
+        // with adaptive hills and grid a sigma min must be specified
+        for(unsigned i=0;i<sigma0min_.size();i++) if(sigma0min_[i]<=0) error("When using Adaptive Gaussians on a grid SIGMA_MIN must be specified");
+        log<<"  Binsize not specified, 1/5 of sigma_min will be be used\n";
+        gspacing.resize(getNumberOfArguments());
+        for(unsigned i=0;i<gspacing.size();i++) gspacing[i]=0.2*sigma0min_[i];
+      }
     } else if(gspacing.size()!=0 && gbin.size()==0){
       log<<"  The number of bins will be estimated from GRID_SPACING\n";
     } else if(gspacing.size()!=0 && gbin.size()!=0){
@@ -391,6 +532,8 @@ multiple_w(false), isFirstStep(true)
   checkRead();
 
   log.printf("  Gaussian width ");
+  if (adaptive_==FlexibleBin::diffusion)log.printf(" (Note: The units of sigma are in timesteps) ");
+  if (adaptive_==FlexibleBin::geometry)log.printf(" (Note: The units of sigma are in dist units) ");
   for(unsigned i=0;i<sigma0_.size();++i) log.printf(" %f",sigma0_[i]);
   log.printf("  Gaussian height %f\n",height0_);
   log.printf("  Gaussian deposition pace %d\n",stride_); 
@@ -403,7 +546,28 @@ multiple_w(false), isFirstStep(true)
     log.printf("  Hills relaxation time (tau) %f\n",tau);
     log.printf("  KbT %f\n",kbt_);
   }
-  if(multiple_w) log.printf("  Multiple walkers active using MPI communnication\n");
+
+  if(mw_n_>1){
+    if(walkers_mpi) error("MPI version of multiple walkers is not compatible with filesystem version of multiple walkers");
+    log.printf("  %d multiple walkers active\n",mw_n_);
+    log.printf("  walker id %d\n",mw_id_);
+    log.printf("  reading stride %d\n",mw_rstride_);
+    log.printf("  directory with hills files %s\n",mw_dir_.c_str());
+  } else {
+    if(walkers_mpi) {
+      log.printf("  Multiple walkers active using MPI communnication\n"); 
+      if(comm.Get_rank()==0){
+        // Only root of group can communicate with other walkers
+        mpi_nw_ = multi_sim_comm.Get_size();
+        mpi_id_ = multi_sim_comm.Get_rank();
+      }
+      // Communicate to the other members of the same group
+      // info abount number of walkers and walker index
+      comm.Bcast(mpi_nw_,0);
+      comm.Bcast(mpi_id_,0);
+    }
+  }
+
   for(unsigned i=0; i<doInt_.size();i++) {
     if(doInt_[i]) log.printf("  Upper and Lower limits boundaries for the bias of CV %u are activated\n", i);
   }
@@ -445,7 +609,11 @@ multiple_w(false), isFirstStep(true)
      Tools::convert(gmin[i],a);
      Tools::convert(gmax[i],b);
      double mesh=(b-a)/((double)gbin[i]);
-     if(mesh>0.5*sigma0_[i]) log<<"  WARNING: Using a METAD with a Grid Spacing larger than half of the Gaussians width can produce artifacts\n";
+     if(adaptive_==FlexibleBin::none) {
+       if(mesh>0.5*sigma0_[i]) log<<"  WARNING: Using a METAD with a Grid Spacing larger than half of the Gaussians width can produce artifacts\n";
+     } else {
+       if(mesh>0.5*sigma0min_[i]||sigma0min_[i]<0.) log<<"  WARNING: to use a METAD with a GRID and ADAPTIVE you need to set a Grid Spacing larger than half of the Gaussians \n";
+     }
    }
    std::string funcl=getLabel() + ".bias";
    for(unsigned i=0; i<getNumberOfArguments(); ++i){
@@ -490,54 +658,53 @@ multiple_w(false), isFirstStep(true)
    }
   }
 
-  // read Gaussians if restarting
-  if (!restartedFromGrid){
-   for(unsigned i=0;i<hillsfname.size();++i){
-    IFile *ifile = new IFile();
-    ifile->link(*this);
-    if(ifile->FileExist(hillsfname[i])){
-     ifile->open(hillsfname[i]);
-     if(getRestart()){
-      log.printf("  Restarting from %s:",hillsfname[i].c_str());                  
-      readGaussians(i, ifile);                                                    
-     }
-     ifile->reset(false);
-     ifile->close();
-     delete ifile;
+
+// creating vector of ifile* for hills reading 
+// open all files at the beginning and read Gaussians if restarting
+  for(int j=0;j<mw_n_;++j){
+    for(unsigned i=0;i<hillsfname.size();++i){
+      unsigned k=j*hillsfname.size()+i;
+      string fname;
+      if(mw_n_>1) {
+        stringstream out; out << j;
+        fname = mw_dir_+"/"+hillsfname[i]+"."+out.str();
+      } else {
+        fname = hillsfname[i];
+      }
+      IFile *ifile = new IFile();
+      ifile->link(*this);
+      ifiles.push_back(ifile);
+      ifilesnames.push_back(fname);
+      if(ifile->FileExist(fname)){
+        ifile->open(fname);
+        if(getRestart()&&!restartedFromGrid){
+          log.printf("  Restarting from %s:",ifilesnames[k].c_str());
+          readGaussians(i,ifiles[k]);
+        }
+        ifiles[k]->reset(false);
+        // close only the walker own hills file for later writing
+        if(j==mw_id_) ifiles[k]->close();
+      }
     }
-   }
   }
 
   comm.Barrier();
-  // this barrier is needed when using walkers_mpi
-  // to be sure that all files have been read before
-  // backing them up
-  // it should not be used when walkers_mpi is false otherwise
-  // it would introduce troubles when using replicas without METAD
-  // (e.g. in bias exchange with a neutral replica)
-  // see issue #168 on github
-  if(multiple_w){
-    if(comm.Get_rank()==0) {
-      multi_sim_comm.Barrier();
-      nw_ = multi_sim_comm.Get_size();
-    }
-    comm.Bcast(nw_,0);
-  }
+  if(comm.Get_rank()==0 && walkers_mpi) multi_sim_comm.Barrier();
 
   // open hills files for writing
   for(unsigned i=0;i<hillsfname.size();++i){
    OFile *ofile = new OFile();
    ofile->link(*this);
-   string hillsfname_tmp = hillsfname[i];
-   // if multiple walkers, only rank 0 will write to file
-   if(multiple_w){
+   // if MPI multiple walkers, only rank 0 will write to file
+   if(walkers_mpi){
     int r=0;
     if(comm.Get_rank()==0) r=multi_sim_comm.Get_rank();
     comm.Bcast(r,0);
-    if(r>0) hillsfname_tmp="/dev/null";
+    if(r>0) ifilesnames[mw_id_*hillsfname.size()+i]="/dev/null";
     ofile->enforceSuffix("");
    }
-   ofile->open(hillsfname_tmp);
+   if(mw_n_>1) ofile->enforceSuffix("");
+   ofile->open(ifilesnames[mw_id_*hillsfname.size()+i]);
    if(fmt.length()>0) ofile->fmtField(fmt);
    ofile->addConstantField("multivariate");
    if(doInt_[i]) {
@@ -557,7 +724,7 @@ multiple_w(false), isFirstStep(true)
     OFile *ofile = new OFile();
     ofile->link(*this);
     string gridfname_tmp = gridfilenames_[i];
-    if(multiple_w) {
+    if(walkers_mpi) {
      int r = 0;
      if(comm.Get_rank() == 0) {
       r = multi_sim_comm.Get_rank();
@@ -568,6 +735,7 @@ multiple_w(false), isFirstStep(true)
      }
      ofile->enforceSuffix("");
     }
+    if(mw_n_>1) ofile->enforceSuffix("");
     ofile->open(gridfname_tmp);
     ofile->setHeavyFlush();
     gridfiles_.push_back(ofile);
@@ -577,39 +745,45 @@ multiple_w(false), isFirstStep(true)
   log<<"  Bibliography "<<plumed.cite("Pfaendtner and Bonomi. J. Chem. Theory Comput. 11, 5062 (2015)");
   if(doInt_[0]) log<<plumed.cite(
      "Baftizadeh, Cossio, Pietrucci, and Laio, Curr. Phys. Chem. 2, 79 (2012)");
-  if(multiple_w) log<<plumed.cite(
+  if(mw_n_>1||walkers_mpi) log<<plumed.cite(
     "Raiteri, Laio, Gervasio, Micheletti, and Parrinello, J. Phys. Chem. B 110, 3533 (2006)");   
+  if(adaptive_!=FlexibleBin::none) log<<plumed.cite(
+    "Branduardi, Bussi, and Parrinello, J. Chem. Theory Comput. 8, 2247 (2012)");
   log<<"\n";
 }
 
-void PBMetaD::readGaussians(unsigned iarg, IFile *ifile){
+void PBMetaD::readGaussians(unsigned iarg, IFile *ifile)
+{
  vector<double> center(1);
  vector<double> sigma(1);
  double height;
  int nhills=0; 
+ bool multivariate=false;
 
  std::vector<Value> tmpvalues;
  tmpvalues.push_back( Value( this, getPntrToArgument(iarg)->getName(), false ) ); 
 
- while(scanOneHill(iarg,ifile,tmpvalues,center,sigma,height)){;
+ while(scanOneHill(iarg,ifile,tmpvalues,center,sigma,height,multivariate)){;
   nhills++;
   if(welltemp_){height*=(biasf_-1.0)/biasf_;}
-  addGaussian(iarg, Gaussian(center,sigma,height));
+  addGaussian(iarg, Gaussian(center,sigma,height,multivariate));
  }     
  log.printf("      %d Gaussians read\n",nhills);
 }
 
-bool PBMetaD::readChunkOfGaussians(unsigned iarg, IFile *ifile, unsigned n){
+bool PBMetaD::readChunkOfGaussians(unsigned iarg, IFile *ifile, unsigned n)
+{
  vector<double> center(1);
  vector<double> sigma(1);
  double height;
  unsigned nhills=0;
+ bool multivariate=false;
  std::vector<Value> tmpvalues;
  tmpvalues.push_back( Value( this, getPntrToArgument(iarg)->getName(), false ) ); 
 
- while(scanOneHill(iarg,ifile,tmpvalues,center,sigma,height)){;
+ while(scanOneHill(iarg,ifile,tmpvalues,center,sigma,height,multivariate)){;
   if(welltemp_){height*=(biasf_-1.0)/biasf_;}
-  addGaussian(iarg, Gaussian(center,sigma,height));
+  addGaussian(iarg, Gaussian(center,sigma,height,multivariate));
   if(nhills==n){
       log.printf("      %u Gaussians read\n",nhills);
       return true;
@@ -620,19 +794,30 @@ bool PBMetaD::readChunkOfGaussians(unsigned iarg, IFile *ifile, unsigned n){
  return false;
 }
 
-void PBMetaD::writeGaussian(unsigned iarg, const Gaussian& hill, OFile *ofile){
+void PBMetaD::writeGaussian(unsigned iarg, const Gaussian& hill, OFile *ofile)
+{
   ofile->printField("time",getTimeStep()*getStep());
   ofile->printField(getPntrToArgument(iarg),hill.center[0]);
-  ofile->printField("multivariate","false");
-  ofile->printField("sigma_"+getPntrToArgument(iarg)->getName(),hill.sigma[0]);
+
+  if(hill.multivariate){
+    ofile->printField("multivariate","true");
+    double lower = sqrt(1./hill.sigma[0]);
+    ofile->printField("sigma_"+getPntrToArgument(iarg)->getName()+"_"+
+                               getPntrToArgument(iarg)->getName(),lower);
+  } else {
+    ofile->printField("multivariate","false");
+    ofile->printField("sigma_"+getPntrToArgument(iarg)->getName(),hill.sigma[0]);
+  }
   double height=hill.height;
-  if(welltemp_){height *= biasf_/(biasf_-1.0);}
+  if(welltemp_) height *= biasf_/(biasf_-1.0); 
   ofile->printField("height",height);
   ofile->printField("biasf",biasf_);
+  if(mw_n_>1) ofile->printField("clock",int(std::time(0)));
   ofile->printField();
 }
 
-void PBMetaD::addGaussian(unsigned iarg, const Gaussian& hill){
+void PBMetaD::addGaussian(unsigned iarg, const Gaussian& hill)
+{
  if(!grid_){hills_[iarg].push_back(hill);} 
  else{
   vector<unsigned> nneighb=getGaussianSupport(iarg, hill);
@@ -668,9 +853,17 @@ void PBMetaD::addGaussian(unsigned iarg, const Gaussian& hill){
  }
 }
 
-vector<unsigned> PBMetaD::getGaussianSupport(unsigned iarg, const Gaussian& hill){
+vector<unsigned> PBMetaD::getGaussianSupport(unsigned iarg, const Gaussian& hill)
+{
  vector<unsigned> nneigh;
- const double cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
+ double cutoff;
+ if(hill.multivariate){
+   double maxautoval=1./hill.sigma[0];
+   cutoff=sqrt(2.0*DP2CUTOFF*maxautoval);
+ } else {
+   cutoff=sqrt(2.0*DP2CUTOFF)*hill.sigma[0];
+ }
+
  if(doInt_[iarg]){
    if(hill.center[0]+cutoff > uppI_[iarg] || hill.center[0]-cutoff < lowI_[iarg]) { 
      // in this case, we updated the entire grid to avoid problems
@@ -725,65 +918,106 @@ double PBMetaD::evaluateGaussian(unsigned iarg, const vector<double>& cv, const
    else if(cv[0]>uppI_[iarg]) { tmpcv[0]=uppI_[iarg]; isOutOfInt = true; }
  }
  pcv=&(tmpcv[0]);
- double dp  = difference(iarg, hill.center[0],pcv[0]) / hill.sigma[0];
- double dp2 = 0.5 * dp * dp;
- if(dp2<DP2CUTOFF){
-   bias = hill.height*exp(-dp2);
-   if(der &&!isOutOfInt){
-     der[0] += -bias * dp / hill.sigma[0];
+
+ if(hill.multivariate){ 
+   double dp  = difference(iarg, hill.center[0], pcv[0]);
+   double dp2 = 0.5 * dp * dp * hill.sigma[0];
+   if(dp2<DP2CUTOFF){
+     bias = hill.height*exp(-dp2);
+     if(der && !isOutOfInt){
+       der[0] += -bias * dp * hill.sigma[0];
+     }
+   }
+ } else {
+   double dp  = difference(iarg, hill.center[0], pcv[0]) * hill.invsigma[0];
+   double dp2 = 0.5 * dp * dp;
+   if(dp2<DP2CUTOFF){
+     bias = hill.height*exp(-dp2);
+     if(der && !isOutOfInt){
+       der[0] += -bias * dp * hill.invsigma[0];
+     }
    }
  }
+
  return bias;
 }
 
 void PBMetaD::calculate()
 {
+  // this is because presently there is no way to properly pass information
+  // on adaptive hills (diff) after exchanges:
+  if(adaptive_==FlexibleBin::diffusion && getExchangeStep()) error("ADAPTIVE=DIFF is not compatible with replica exchange");
+
   vector<double> cv(1);
   double der[1];
   vector<double> bias(getNumberOfArguments());
   vector<double> deriv(getNumberOfArguments());
 
+  double ncv = (double) getNumberOfArguments();
+  double bmin = 1.0e+19;
+  for(unsigned i=0; i<getNumberOfArguments(); ++i){
+   cv[0] = getArgument(i);
+   der[0] = 0.0;
+   bias[i] = getBiasAndDerivatives(i, cv, der);
+   deriv[i] = der[0];
+   if(bias[i] < bmin) bmin = bias[i];
+  }
   double ene = 0.;
   for(unsigned i=0; i<getNumberOfArguments(); ++i){
-    cv[0]    = getArgument(i);
-    der[0]   = 0.0;
-    bias[i]  = getBiasAndDerivatives(i, cv, der);
-    deriv[i] = der[0];
-    ene += exp(-bias[i]/kbt_);
+    ene += exp((-bias[i]+bmin)/kbt_);
   }
-      
+ 
   // set Forces 
   for(unsigned i=0; i<getNumberOfArguments(); ++i){
-    const double f = - exp(-bias[i]/kbt_) / (ene) * deriv[i];
+    const double f = - exp((-bias[i]+bmin)/kbt_) / (ene) * deriv[i];
     setOutputForce(i, f);
   }
 
   // set bias
-  double ncv = static_cast<double>(getNumberOfArguments());
-  ene = -kbt_ * (std::log(ene) - std::log(ncv));
+  ene = -kbt_ * (std::log(ene) - std::log(ncv)) + bmin;
   setBias(ene);
 }
 
 void PBMetaD::update()
 {
+  bool multivariate;
   // adding hills criteria
   bool nowAddAHill; 
-  if(getStep()%stride_==0 && !isFirstStep ){nowAddAHill=true;}else{nowAddAHill=false;isFirstStep=false;}
+  if(getStep()%stride_==0 && !isFirstStep) nowAddAHill=true; 
+  else {
+    nowAddAHill=false;
+    isFirstStep=false;
+  }
+
+  // if you use adaptive, call the FlexibleBin 
+  if(adaptive_!=FlexibleBin::none){
+    for(unsigned i=0;i<getNumberOfArguments();i++) flexbin[i].update(nowAddAHill,i);
+    multivariate=true;
+  } else {
+    multivariate=false;
+  }
 
   if(nowAddAHill){
-   // get all CVs value
-   vector<double> cv(getNumberOfArguments());
-   for(unsigned i=0; i<getNumberOfArguments(); ++i) cv[i] = getArgument(i);
    // get all biases and heights
+   vector<double> cv(getNumberOfArguments());
    vector<double> bias(getNumberOfArguments());
+   vector<double> thissigma(getNumberOfArguments());
    vector<double> height(getNumberOfArguments());
    vector<double> cv_tmp(1);
    vector<double> sigma_tmp(1);
    double norm = 0.0;
+   double bmin = 1.0e+19;
    for(unsigned i=0; i<getNumberOfArguments(); ++i){
-     cv_tmp[0] = cv[i];
+     if(adaptive_!=FlexibleBin::none) thissigma[i]=flexbin[i].getInverseMatrix(i)[0];
+     else thissigma[i]=sigma0_[i];
+     cv[i]     = getArgument(i);
+     cv_tmp[0] = getArgument(i);
      bias[i] = getBiasAndDerivatives(i, cv_tmp);
-     double h = exp(-bias[i]/kbt_);
+     if(bias[i] < bmin) bmin = bias[i];
+   }
+   // calculate heights and norm
+   for(unsigned i=0; i<getNumberOfArguments(); ++i){
+     double h = exp((-bias[i]+bmin)/kbt_);
      norm += h;
      height[i] = h;
    }
@@ -793,48 +1027,57 @@ void PBMetaD::update()
      if(welltemp_) height[i] *= exp(-bias[i]/(kbt_*(biasf_-1.0)));
    }
 
-   // Multiple walkers: share hills and add them all
-   if(multiple_w){
+   // MPI Multiple walkers: share hills and add them all
+   if(walkers_mpi){
      // Allocate arrays to store all walkers hills
-     std::vector<double> all_cv(nw_*cv.size(), 0.0);
-     std::vector<double> all_height(nw_*height.size(), 0.0);
+     std::vector<double> all_cv(mpi_nw_*cv.size(), 0.0);
+     std::vector<double> all_sigma(mpi_nw_*getNumberOfArguments(), 0.0);
+     std::vector<double> all_height(mpi_nw_*height.size(), 0.0);
      if(comm.Get_rank()==0){
-     // Communicate (only root)
-       multi_sim_comm.Allgather(cv, all_cv);
-       multi_sim_comm.Allgather(height, all_height);
+       // fill in value
+       for(unsigned i=0; i<getNumberOfArguments(); ++i){
+        unsigned j = mpi_id_ * getNumberOfArguments() + i;
+        all_cv[j] = cv[i];
+        all_sigma[j]  = thissigma[i];
+        all_height[j] = height[i];
+       }
+       // Communicate (only root)
+       multi_sim_comm.Sum(&all_cv[0], all_cv.size());
+       multi_sim_comm.Sum(&all_sigma[0], all_sigma.size());
+       multi_sim_comm.Sum(&all_height[0], all_height.size());
      }
      // Share info with group members
-     comm.Bcast(all_cv,0);
-     comm.Bcast(all_height,0);
+     comm.Sum(&all_cv[0], all_cv.size());
+     comm.Sum(&all_sigma[0], all_sigma.size());
+     comm.Sum(&all_height[0], all_height.size());
      // now add hills one by one
-     for(unsigned j=0; j<nw_; ++j){
+     for(unsigned j=0; j<mpi_nw_; ++j){
       for(unsigned i=0; i<getNumberOfArguments(); ++i){
        cv_tmp[0]    = all_cv[j*cv.size()+i];
-       sigma_tmp[0] = sigma0_[i];
-       // new Gaussian
-       Gaussian newhill = Gaussian(cv_tmp, sigma_tmp, all_height[j*cv.size()+i]);
+       double height_tmp = all_height[j*cv.size()+i];
+       sigma_tmp[0] = all_sigma[j*cv.size()+i];
+       Gaussian newhill = Gaussian(cv_tmp, sigma_tmp, height_tmp, multivariate);
        addGaussian(i, newhill);
-       // print on HILLS file
        writeGaussian(i, newhill, hillsOfiles_[i]);
       }
      }  
    // just add your own hills  
    }else{
     for(unsigned i=0; i<getNumberOfArguments(); ++i){
-      cv_tmp[0]    = cv[i];
-      sigma_tmp[0] = sigma0_[i];
-      // new Gaussian
-      Gaussian newhill = Gaussian(cv_tmp, sigma_tmp, height[i]);
+      cv_tmp[0] = cv[i];
+      if(adaptive_!=FlexibleBin::none) sigma_tmp[0]=thissigma[i];
+      else sigma_tmp[0] = sigma0_[i];
+      Gaussian newhill = Gaussian(cv_tmp, sigma_tmp, height[i], multivariate);
       addGaussian(i, newhill);
-      // print on HILLS file
       writeGaussian(i, newhill, hillsOfiles_[i]);
     } 
    }
+  }
 
    // write grid files
    if(wgridstride_>0 && (getStep()%wgridstride_==0 || getCPT())) {
      int r = 0;
-     if(multiple_w) {
+     if(walkers_mpi) {
        if(comm.Get_rank()==0) r=multi_sim_comm.Get_rank();
        comm.Bcast(r,0);
      } 
@@ -847,39 +1090,72 @@ void PBMetaD::update()
      }
    }
 
+  // if multiple walkers and time to read Gaussians
+  if(mw_n_>1 && getStep()%mw_rstride_==0){
+    for(int j=0;j<mw_n_;++j){
+      for(unsigned i=0;i<hillsfname.size();++i){
+        unsigned k=j*hillsfname.size()+i;
+        // don't read your own Gaussians
+        if(j==mw_id_) continue;
+        // if the file is not open yet 
+        if(!(ifiles[k]->isOpen())){
+          // check if it exists now and open it!
+          if(ifiles[k]->FileExist(ifilesnames[k])) {
+            ifiles[k]->open(ifilesnames[k]);
+            ifiles[k]->reset(false);
+          }
+          // otherwise read the new Gaussians 
+        } else {
+          log.printf("  Reading hills from %s:",ifilesnames[k].c_str());
+          readGaussians(i,ifiles[k]);
+          ifiles[k]->reset(false);
+        }
+      }
+    }
   }
+
 }
 
 /// takes a pointer to the file and a template string with values v and gives back the next center, sigma and height 
-bool PBMetaD::scanOneHill(unsigned iarg, IFile *ifile,  vector<Value> &tmpvalues, vector<double> &center, vector<double>  &sigma, double &height){
+bool PBMetaD::scanOneHill(unsigned iarg, IFile *ifile, vector<Value> &tmpvalues, vector<double> &center, vector<double> &sigma, double &height, bool &multivariate)
+{
   double dummy;
- 
-   if(ifile->scanField("time",dummy)){
-     ifile->scanField( &tmpvalues[0] );
-     if( tmpvalues[0].isPeriodic() && ! getPntrToArgument(iarg)->isPeriodic() ){
-        error("in hills file periodicity for variable " + tmpvalues[0].getName() + " does not match periodicity in input");
-     } else if( tmpvalues[0].isPeriodic() ){
-        std::string imin, imax; tmpvalues[0].getDomain( imin, imax );
-        std::string rmin, rmax; getPntrToArgument(iarg)->getDomain( rmin, rmax );
-        if( imin!=rmin || imax!=rmax ){
-          error("in hills file periodicity for variable " + tmpvalues[0].getName() + " does not match periodicity in input");
-        }
-     }
-     center[0]=tmpvalues[0].get();
-     // scan for multivariate label: record the actual file position so to eventually rewind 
-     std::string sss;
-     ifile->scanField("multivariate",sss);
-     ifile->scanField("sigma_"+getPntrToArgument(iarg)->getName(),sigma[0]); 
-     ifile->scanField("height",height);
-     ifile->scanField("biasf",dummy);
-     if(ifile->FieldExist("clock")) ifile->scanField("clock",dummy);
-     if(ifile->FieldExist("lower_int")) ifile->scanField("lower_int",dummy);
-     if(ifile->FieldExist("upper_int")) ifile->scanField("upper_int",dummy);
-     ifile->scanField();
-     return true;
-  }else{ 
+  multivariate=false;
+  if(ifile->scanField("time",dummy)){
+    ifile->scanField( &tmpvalues[0] );
+    if( tmpvalues[0].isPeriodic() && ! getPntrToArgument(iarg)->isPeriodic() ){
+       error("in hills file periodicity for variable " + tmpvalues[0].getName() + " does not match periodicity in input");
+    } else if( tmpvalues[0].isPeriodic() ){
+       std::string imin, imax; tmpvalues[0].getDomain( imin, imax );
+       std::string rmin, rmax; getPntrToArgument(iarg)->getDomain( rmin, rmax );
+       if( imin!=rmin || imax!=rmax ){
+         error("in hills file periodicity for variable " + tmpvalues[0].getName() + " does not match periodicity in input");
+       }
+    }
+    center[0]=tmpvalues[0].get();
+    std::string sss;
+    ifile->scanField("multivariate",sss);
+    if(sss=="true") multivariate=true;
+    else if(sss=="false") multivariate=false;
+    else plumed_merror("cannot parse multivariate = "+ sss);
+
+    if(multivariate){
+      ifile->scanField("sigma_"+getPntrToArgument(iarg)->getName()+"_"+
+                                getPntrToArgument(iarg)->getName(),sigma[0]);
+      sigma[0] = 1./(sigma[0]*sigma[0]);
+    } else {
+      ifile->scanField("sigma_"+getPntrToArgument(iarg)->getName(),sigma[0]);
+    }
+    ifile->scanField("height",height);
+    ifile->scanField("biasf",dummy);
+    if(ifile->FieldExist("clock")) ifile->scanField("clock",dummy);
+    if(ifile->FieldExist("lower_int")) ifile->scanField("lower_int",dummy);
+    if(ifile->FieldExist("upper_int")) ifile->scanField("upper_int",dummy);
+    ifile->scanField();
+    return true;
+  } else { 
     return false; 
-  }; 
+  } 
 }
 
 }
diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp
index 020361a5c01334beecc076f0c557a3cb22469393..2a2b0c27c5b99ff84cec239cacfd82e269ab4781 100644
--- a/src/cltools/Driver.cpp
+++ b/src/cltools/Driver.cpp
@@ -512,6 +512,8 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc){
          if(!fp){
            string msg="ERROR: Error opening trajectory file "+trajectoryFile;
            fprintf(stderr,"%s\n",msg.c_str());
+// cppcheck detects a false positive here. I suppress it:
+// cppcheck-suppress memleak
            return 1;
          }
        }
diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp
index d558af4425b8bb5b97aee877d7e037b89cdb7d35..97d50f27539b7a2038a3d27c4f44427bd60e7db8 100644
--- a/src/colvar/CS2Backbone.cpp
+++ b/src/colvar/CS2Backbone.cpp
@@ -20,7 +20,7 @@
    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
 
-#define cutOffNB      0.65	// buffer distance for neighbour-lists 
+#define cutOffNB      0.70	// buffer distance for neighbour-lists 
 #define cutOffDist    0.50  	// cut off distance for non-bonded pairwise forces
 #define cutOnDist     0.32   	// cut off distance for non-bonded pairwise forces
 #define cutOffNB2     cutOffNB*cutOffNB // squared buffer distance for neighbour-lists 
@@ -55,13 +55,18 @@ This collective variable calculates the backbone chemical shifts for a protein.
 The functional form is that of CamShift \cite Kohlhoff:2009us. The chemical shifts
 of the selected nuclei/residues are saved as components. Reference experimental values
 can also be stored as components. The two components can then be used to calculate
-either a scoring function as in \cite Robustelli:2010dn \cite Granata:2013dk or to calculate
-ensemble averages as in \cite Camilloni:2012je \cite Camilloni:2013hs (see \ref STATS and
+either a scoring function as in \cite Robustelli:2010dn \cite Granata:2013dk, using
+the keyword CAMSHIFT or to calculate ensemble averages chemical shift per chemical
+shift as in \cite Camilloni:2012je \cite Camilloni:2013hs (see \ref STATS and
 \ref ENSEMBLE).
 
 CamShift calculation is relatively heavy because it often uses a large number of atoms, in order
 to make it faster it is currently parallelised with \ref OpenMP.
 
+As a general rule, when using \ref CS2BACKBONE or other experimental restraints it is better to 
+increase the accuracy of the constraint algorithm due to the increased strain on the bonded structure. 
+In the case of GROMACS it is safer to use lincs-iter=2 and lincs-order=6.
+
 In general the system for which chemical shifts are calculated must be completly included in
 ATOMS and a TEMPLATE pdb file for the same atoms should be provided as well in the folder DATA. 
 The atoms are made automatically whole unless NOPBC is used, in particular if the system is made of 
@@ -114,11 +119,9 @@ in NMR driven Metadynamics \cite Granata:2013dk:
 \verbatim
 whole: GROUP ATOMS=2612-2514:-1,961-1:-1,2466-962:-1,2513-2467:-1
 WHOLEMOLECULES ENTITY0=whole
-cs: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=10
-score: STATS ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*) PARARG=(cs\.exphn_.*),(cs\.expnh_.*),(cs\.expca_.*),(cs\.expcb.*),(cs\.expco_.*),(cs\.expha_.*) SQDEVSUM  
-metad: METAD ARG=score.sqdevsum ...
-PRINT ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*) FILE=CS.dat STRIDE=100 
-PRINT ARG=score FILE=COLVAR STRIDE=100 
+cs: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb CAMSHIFT NOPBC 
+metad: METAD ARG=cs HEIGHT=0.5 SIGMA=0.1 PACE=200 BIASFACTOR=10
+PRINT ARG=cs,metad.bias FILE=COLVAR STRIDE=100 
 \endverbatim
 
 In this second example the chemical shifts are used as replica-averaged restrained as in \cite Camilloni:2012je \cite Camilloni:2013hs. 
@@ -355,6 +358,7 @@ public:
         plumed_merror(str_err);
       }
     }
+    in.close();
   }
 
 private:
@@ -382,8 +386,8 @@ private:
 
 class CS2Backbone : public Colvar {
   struct Fragment {
-    vector<bool> csdoit;
-    bool doit;
+    vector<Value*> comp;
+    vector<double> exp_cs;
     unsigned res_type_prev;
     unsigned res_type_curr;
     unsigned res_type_next;
@@ -405,6 +409,32 @@ class CS2Backbone : public Colvar {
     double t_psi;
     double t_chi1;
     vector<Vector> dd0, dd10, dd21, dd2;
+
+    Fragment() { 
+      comp.resize(6);
+      exp_cs.resize(6,0);
+      res_type_prev = res_type_curr = res_type_next = 0;
+      res_kind = 0;
+      fd = 0;
+      res_name = ""; 
+      pos.resize(6,-1);
+      prev.reserve(5);
+      curr.reserve(6);
+      next.reserve(5);
+      side_chain.reserve(20);
+      xd1.reserve(27); 
+      xd2.reserve(27); 
+      box_nb.reserve(250);
+      phi.reserve(4);
+      psi.reserve(4);
+      chi1.reserve(4);
+      t_phi = t_psi = t_chi1 = 0;
+      dd0.resize(3); 
+      dd10.resize(3); 
+      dd21.resize(3); 
+      dd2.resize(3); 
+    }
+
   };
 
   struct RingInfo{
@@ -423,19 +453,18 @@ class CS2Backbone : public Colvar {
   enum atom_t {D_C, D_H, D_N, D_O, D_S, D_C2, D_N2, D_O2};
 
   CS2BackboneDB    db;
+  vector<vector<Fragment> > atom;
+  vector<RingInfo> ringInfo;
   vector<unsigned> seg_last;
   vector<unsigned> type;
   vector<unsigned> res_num;
-  vector<RingInfo> ringInfo;
   unsigned         box_nupdate;
   unsigned         box_count;
-  vector<vector<Fragment> > atom;
-  unsigned         numResidues;
-  vector<vector<unsigned> > c_sh;
+  bool             camshift;
   bool             pbc;
 
   void remove_problematic(const string &res, const string &nucl);
-  void read_cs(const string &file, const string &k, vector<vector<double> > &exp_cs);
+  void read_cs(const string &file, const string &k);
   void update_neighb();
   void compute_ring_parameters();
   void compute_dihedrals();
@@ -469,8 +498,9 @@ void CS2Backbone::registerKeywords( Keywords& keys ){
   keys.add("atoms","ATOMS","The atoms to be included in the calculation, e.g. the whole protein.");
   keys.add("compulsory","DATA","data/","The folder with the experimental chemical shifts.");
   keys.add("compulsory","TEMPLATE","template.pdb","A PDB file of the protein system to initialise ALMOST.");
-  keys.add("compulsory","NEIGH_FREQ","25","Period in step for neighbour list update.");
+  keys.add("compulsory","NEIGH_FREQ","20","Period in step for neighbour list update.");
   keys.add("compulsory","NRES","Number of residues, corresponding to the number of chemical shifts.");
+  keys.addFlag("CAMSHIFT",false,"Set to TRUE if you to calculate a single CamShift score."); 
   keys.addFlag("NOEXP",false,"Set to TRUE if you don't want to have fixed components with the experimetnal values.");  
   keys.addOutputComponent("ha","default","the calculated Ha hydrogen chemical shifts"); 
   keys.addOutputComponent("hn","default","the calculated H hydrogen chemical shifts"); 
@@ -487,11 +517,15 @@ void CS2Backbone::registerKeywords( Keywords& keys ){
 }
 
 CS2Backbone::CS2Backbone(const ActionOptions&ao):
-PLUMED_COLVAR_INIT(ao)
+PLUMED_COLVAR_INIT(ao),
+camshift(false),
+pbc(true)
 {
   string stringadb;
   string stringapdb;
 
+  parseFlag("CAMSHIFT",camshift);
+
   bool nopbc=!pbc;
   parseFlag("NOPBC",nopbc);
   pbc=!nopbc;
@@ -506,9 +540,10 @@ PLUMED_COLVAR_INIT(ao)
   parse("TEMPLATE",stringa_template);
 
   box_count=0;
-  box_nupdate=25;
+  box_nupdate=20;
   parse("NEIGH_FREQ", box_nupdate);
 
+  unsigned numResidues;
   parse("NRES", numResidues);
 
   stringadb  = stringa_data + string("/camshift.db");
@@ -532,26 +567,25 @@ PLUMED_COLVAR_INIT(ao)
 #ifndef NDEBUG
   debug_report();
 #endif
-  vector<vector<double> > exp_cs(numResidues,vector<double>(6));
   log.printf("  Reading experimental data ...\n"); log.flush();
   stringadb = stringa_data + string("/CAshifts.dat");
   log.printf("  Initializing CA shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "CA", exp_cs);
+  read_cs(stringadb, "CA");
   stringadb = stringa_data + string("/CBshifts.dat");
   log.printf("  Initializing CB shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "CB", exp_cs);
+  read_cs(stringadb, "CB");
   stringadb = stringa_data + string("/Cshifts.dat");
   log.printf("  Initializing C' shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "C", exp_cs);
+  read_cs(stringadb, "C");
   stringadb = stringa_data + string("/HAshifts.dat");
   log.printf("  Initializing HA shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "HA", exp_cs);
+  read_cs(stringadb, "HA");
   stringadb = stringa_data + string("/Hshifts.dat");
   log.printf("  Initializing H shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "H", exp_cs);
+  read_cs(stringadb, "H");
   stringadb = stringa_data + string("/Nshifts.dat");
   log.printf("  Initializing N shifts %s\n", stringadb.c_str()); log.flush();
-  read_cs(stringadb, "N", exp_cs);
+  read_cs(stringadb, "N");
 
   /* this is a workaround for those chemical shifts that can result in too large forces */
   remove_problematic("GLN", "CB");
@@ -600,33 +634,52 @@ PLUMED_COLVAR_INIT(ao)
 
   log<<"  Bibliography "
      <<plumed.cite("Kohlhoff K, Robustelli P, Cavalli A, Salvatella A, Vendruscolo M, J. Am. Chem. Soc. 131, 13894 (2009)")
-     <<plumed.cite("Camilloni C, Robustelli P, De Simone A, Cavalli A, Vendruscolo M, J. Am. Chem. Soc. 134, 3968 (2012)") <<"\n";
+     <<plumed.cite("Camilloni C, Robustelli P, De Simone A, Cavalli A, Vendruscolo M, J. Am. Chem. Soc. 134, 3968 (2012)")
+     <<plumed.cite("Granata D, Camilloni C, Vendruscolo M, Laio A, Proc. Natl. Acad. Sci. USA 110, 6817 (2013)")<<"\n";
 
-  c_sh.resize(numResidues, vector<unsigned>(6));
   const string str_cs[] = {"ha_","hn_","nh_","ca_","cb_","co_"};
-  unsigned k=0;
   unsigned index=0;
-  for(unsigned i=0;i<atom.size();i++) {
-    for(unsigned a=0;a<atom[i].size();a++) {
-      unsigned res=index+a;
-      std::string num; Tools::convert(res,num);
-      for(unsigned at_kind=0;at_kind<6;at_kind++){
-        if(atom[i][a].csdoit[at_kind]) {
-          addComponentWithDerivatives(str_cs[at_kind]+num);
-          componentIsNotPeriodic(str_cs[at_kind]+num);
-          c_sh[res][at_kind]=k;
-          k++; 
-          if(!noexp) { 
+  if(camshift) noexp = true;
+  if(!camshift) {
+    for(unsigned i=0;i<atom.size();i++) {
+      for(unsigned a=0;a<atom[i].size();a++) {
+        unsigned res=index+a;
+        std::string num; Tools::convert(res,num);
+        for(unsigned at_kind=0;at_kind<6;at_kind++){
+          if(atom[i][a].exp_cs[at_kind]!=0) {
+            addComponentWithDerivatives(str_cs[at_kind]+num);
+            componentIsNotPeriodic(str_cs[at_kind]+num);
+            atom[i][a].comp[at_kind] = getPntrToComponent(str_cs[at_kind]+num);
+          }
+        }
+      }
+      index += atom[i].size();
+    }
+  } else {
+    addValueWithDerivatives();
+    setNotPeriodic();
+    for(unsigned i=0;i<atom.size();i++) {
+      index += atom[i].size();
+    }
+  }
+
+  if(!noexp) {
+    index = 0; 
+    for(unsigned i=0;i<atom.size();i++) {
+      for(unsigned a=0;a<atom[i].size();a++) {
+        unsigned res=index+a;
+        std::string num; Tools::convert(res,num);
+        for(unsigned at_kind=0;at_kind<6;at_kind++){
+          if(atom[i][a].exp_cs[at_kind]!=0) {
             addComponent("exp"+str_cs[at_kind]+num); 
             componentIsNotPeriodic("exp"+str_cs[at_kind]+num);
             Value* comp=getPntrToComponent("exp"+str_cs[at_kind]+num);
-            comp->set(exp_cs[res][at_kind]);
-            k++;
+            comp->set(atom[i][a].exp_cs[at_kind]);
           }
         }
       }
+      index += atom[i].size();
     }
-    index += atom[i].size();
   }
 
   /* temporary check, the idea is that I can remove NRES completely */
@@ -648,15 +701,13 @@ void CS2Backbone::remove_problematic(const string &res, const string &nucl) {
   for(unsigned i=0;i<atom.size();i++){
     for(unsigned a=0;a<atom[i].size();a++){
       if(atom[i][a].res_name.c_str()==res) {
-        atom[i][a].csdoit[n] = false;
-        atom[i][a].doit = false; 
-        for(unsigned at_kind=0;at_kind<6;at_kind++) if(atom[i][a].csdoit[at_kind]) {atom[i][a].doit = true; break;} 
+        atom[i][a].exp_cs[n] = 0;
       }
     }
   }
 }
 
-void CS2Backbone::read_cs(const string &file, const string &nucl, vector<vector<double> > &exp_cs){
+void CS2Backbone::read_cs(const string &file, const string &nucl){
   ifstream in;
   in.open(file.c_str());
   if(!in) error("CS2Backbone: Unable to open " + file);
@@ -671,48 +722,63 @@ void CS2Backbone::read_cs(const string &file, const string &nucl, vector<vector<
   else if(nucl=="C") n=5;
   else return;
 
+  int oldseg = -1;
+  int oldp = -1;
   while(iter!=end){
     string tok;
     tok = *iter; ++iter;
     if(tok[0]=='#'){ ++iter; continue;}
     unsigned p = atoi(tok.c_str());
     p = p - 1;
-    unsigned res = p;
     const unsigned seg = frag_segment(p);
     p = frag_relitive_index(p,seg);
+    if(oldp==-1) oldp=p;
+    if(oldseg==-1) oldseg=seg;
+    if(p<oldp&&seg==oldseg) {
+      string errmsg = "Error while reading " + file + "! The same residue number has been used twice!";
+      error(errmsg);
+    }
     tok = *iter; ++iter;
     double cs = atof(tok.c_str());
     if(atom[seg][p].pos[n]<=0) cs=0;
-    exp_cs[res][n] = cs; 
-    if(cs!=0) {
-      atom[seg][p].csdoit[n]=true; 
-      atom[seg][p].doit=true;
-    }
+    else atom[seg][p].exp_cs[n] = cs;
+    oldseg = seg;
+    oldp = p;
   }
+  in.close();
 }
 
 void CS2Backbone::calculate()
 {
   if(pbc) makeWhole();
-
   if(getExchangeStep()) box_count=0;
-
   if(box_count==0) update_neighb();
 
   compute_ring_parameters();
-
   compute_dihedrals();
 
-  unsigned index=0;
+  double score = 0.;
+
+  vector<double> camshift_sigma2(6);
+  camshift_sigma2[0] = 0.08; // HA 
+  camshift_sigma2[1] = 0.30; // HN
+  camshift_sigma2[2] = 9.00; // NH
+  camshift_sigma2[3] = 1.30; // CA
+  camshift_sigma2[4] = 1.56; // CB
+  camshift_sigma2[5] = 1.70; // CO
+
   const unsigned chainsize = atom.size();
   const unsigned atleastned = 72+ringInfo.size()*6;
+
   // CYCLE OVER MULTIPLE CHAINS
+  #pragma omp parallel num_threads(OpenMP::getNumThreads())
   for(unsigned s=0;s<chainsize;s++){
     const unsigned psize = atom[s].size();
-    #pragma omp parallel for num_threads(OpenMP::getNumThreads())  
+    vector<Vector> omp_deriv;
+    if(camshift) omp_deriv.resize(getNumberOfAtoms(), Vector(0,0,0));
+    #pragma omp for reduction(+:score)
     // SKIP FIRST AND LAST RESIDUE OF EACH CHAIN
     for(unsigned a=1;a<psize-1;a++){
-      if(!atom[s][a].doit) continue;
 
       const Fragment *myfrag = &atom[s][a];
       const unsigned aa_kind = myfrag->res_kind;
@@ -734,7 +800,7 @@ void CS2Backbone::calculate()
 
       // CYCLE OVER THE SIX BACKBONE CHEMICAL SHIFTS
       for(unsigned at_kind=0;at_kind<6;at_kind++){
-        if(myfrag->csdoit[at_kind]){
+        if(atom[s][a].exp_cs[at_kind]!=0){
           // Common constant and AATYPE
           const double * CONSTAACURR = db.CONSTAACURR(aa_kind,at_kind);
           const double * CONSTAANEXT = db.CONSTAANEXT(aa_kind,at_kind);
@@ -945,7 +1011,7 @@ void CS2Backbone::calculate()
                   g = delta(getPosition(ringInfo[i].atom[((at+2-limit) % 3) + limit]), getPosition(ringInfo[i].atom[((at+1-limit) % 3) + limit])); 
                 // atom 2 (5-membered rings)
     	        } else g = delta(getPosition(ringInfo[i].atom[4]) , getPosition(ringInfo[i].atom[3])) + 
-                           delta(getPosition(ringInfo[i].atom[1]) , getPosition(ringInfo[i].atom[2]));
+                           delta(getPosition(ringInfo[i].atom[1]) , getPosition(ringInfo[i].atom[0]));
 
                 const Vector ab = crossProduct(d,g);
                 const Vector c  = crossProduct(n,g);
@@ -1019,19 +1085,35 @@ void CS2Backbone::calculate()
           }
           //END OF DIHE
 
-          Value* comp=getPntrToComponent(c_sh[index+a][at_kind]);
-          comp->set(cs);
-          Tensor virial;
-          const unsigned listsize = list.size();
-          for(unsigned i=0;i<listsize;i++) {
-            setAtomsDerivatives(comp,list[i],ff[i]);
-            virial+=Tensor(getPosition(list[i]),ff[i]);
+          Value * comp;
+          double fact = 1.0;
+          if(!camshift) { 
+            comp = atom[s][a].comp[at_kind];
+            comp->set(cs);
+            Tensor virial;
+            for(unsigned i=0;i<list.size();i++) {
+                setAtomsDerivatives(comp,list[i],fact*ff[i]);
+                virial-=Tensor(getPosition(list[i]),fact*ff[i]);
+            }
+            setBoxDerivatives(comp,virial);
+          } else {
+            // but I would also divide for the weights derived with metainference
+            comp = getPntrToValue();
+            score += (cs - atom[s][a].exp_cs[at_kind])*(cs - atom[s][a].exp_cs[at_kind])/camshift_sigma2[at_kind];
+            fact = 2.0*(cs - atom[s][a].exp_cs[at_kind])/camshift_sigma2[at_kind];
+            for(unsigned i=0;i<list.size();i++) omp_deriv[list[i]] += fact*ff[i];
           }
-          setBoxDerivatives(comp,-virial);
         } 
       }
     }
-    index += psize;
+    #pragma omp critical
+    if(camshift) for(int i=0;i<getPositions().size();i++) setAtomsDerivatives(i,omp_deriv[i]);
+  }
+
+  // in the case of camshift we calculate the virial at the end
+  if(camshift) {
+    setBoxDerivativesNoPbc();
+    setValue(score);
   }
 
   ++box_count;
@@ -1042,18 +1124,17 @@ void CS2Backbone::update_neighb(){
   const unsigned chainsize = atom.size();
   for(unsigned s=0;s<chainsize;s++){
     const unsigned psize = atom[s].size();
-    #pragma omp parallel for num_threads(OpenMP::getNumThreads())  
+    #pragma omp parallel for num_threads(OpenMP::getNumThreads())
     for(unsigned a=1;a<psize-1;a++){
-      if(!atom[s][a].doit) continue;
       const unsigned boxsize = getNumberOfAtoms();
       atom[s][a].box_nb.clear();
-      atom[s][a].box_nb.reserve(3*numResidues);
+      atom[s][a].box_nb.reserve(300);
       const unsigned res_curr = res_num[atom[s][a].pos[0]];
       for(unsigned bat=0; bat<boxsize; bat++) {
         const unsigned res_dist = abs(static_cast<int>(res_curr-res_num[bat]));
         if(res_dist<2) continue;
         for(unsigned at_kind=0;at_kind<6; at_kind++) {
-          if(!atom[s][a].csdoit[at_kind]) continue;
+          if(atom[s][a].exp_cs[at_kind]==0.) continue;
           const unsigned ipos = atom[s][a].pos[at_kind]; 
           const Vector distance = delta(getPosition(bat),getPosition(ipos));
           const double d2=distance.modulo2();
@@ -1100,7 +1181,6 @@ void CS2Backbone::compute_dihedrals(){
     const unsigned psize = atom[s].size();
     #pragma omp parallel for num_threads(OpenMP::getNumThreads())  
     for(unsigned a=1;a<psize-1;a++){
-      if(!atom[s][a].doit) continue;
       const Fragment *myfrag = &atom[s][a];
       if(myfrag->phi.size()==4){
         const Vector d0 = delta(getPosition(myfrag->phi[1]), getPosition(myfrag->phi[0]));
@@ -1168,25 +1248,14 @@ void CS2Backbone::init_backbone(const PDB &pdb){
     vector<int> C_;
     vector<int> O_;
     vector<int> CX_;
-    N_.resize (resrange);
-    H_.resize (resrange);
-    CA_.resize(resrange);
-    CB_.resize(resrange);
-    HA_.resize(resrange);
-    C_.resize (resrange);
-    O_.resize (resrange);
-    CX_.resize(resrange);
-
-    for(unsigned a=0;a<resrange;a++){
-      N_[a]  = -1;
-      H_[a]  = -1;
-      CA_[a] = -1;
-      CB_[a] = -1;
-      HA_[a] = -1;
-      C_[a]  = -1;
-      O_[a]  = -1;
-      CX_[a] = -1;
-    }
+    N_.resize (resrange,-1);
+    H_.resize (resrange,-1);
+    CA_.resize(resrange,-1);
+    CB_.resize(resrange,-1);
+    HA_.resize(resrange,-1);
+    C_.resize (resrange,-1);
+    O_.resize (resrange,-1);
+    CX_.resize(resrange,-1);
 
     vector<AtomNumber> allatoms = pdb.getAtomsInChain(chains[i]);
     // cycle over all the atoms in the chain
@@ -1214,17 +1283,12 @@ void CS2Backbone::init_backbone(const PDB &pdb){
     for(unsigned a=start;a<=end;a++){
       unsigned f_idx = a - res_offset;
       Fragment at;
-      at.pos.resize(6); 
-      at.csdoit.resize(6,false);
-      at.doit = false; 
-      {
-        at.pos[0] = HA_[f_idx];
-        at.pos[1] =  H_[f_idx];
-        at.pos[2] =  N_[f_idx];
-        at.pos[3] = CA_[f_idx];
-        at.pos[4] = CB_[f_idx];
-        at.pos[5] =  C_[f_idx];
-      }
+      at.pos[0] = HA_[f_idx];
+      at.pos[1] =  H_[f_idx];
+      at.pos[2] =  N_[f_idx];
+      at.pos[3] = CA_[f_idx];
+      at.pos[4] = CB_[f_idx];
+      at.pos[5] =  C_[f_idx];
       at.res_type_prev = at.res_type_curr = at.res_type_next = 0;
       at.res_name = pdb.getResidueName(a, chains[i]); 
       at.res_kind = db.kind(at.res_name);
@@ -1278,10 +1342,6 @@ void CS2Backbone::init_backbone(const PDB &pdb){
           at.chi1.push_back(CB_[f_idx]);
           at.chi1.push_back(CX_[f_idx]);
         }
-        at.dd0.resize(3);
-        at.dd10.resize(3);
-        at.dd21.resize(3);
-        at.dd2.resize(3);
       }
       atm_.push_back(at);
     }
@@ -1421,12 +1481,12 @@ void CS2Backbone::init_types(const PDB &pdb){
       else if (atom_type == 'H') t = D_H;
       else if (atom_type == 'N') t = D_N;
       else if (atom_type == 'S') t = D_S;
-      else plumed_merror("Camshift:init_type: unknown atom type!\n");
+      else plumed_merror("CS2Backbone:init_type: unknown atom type!\n");
     }else{
       if (atom_type == 'C') t = D_C2;
       else if (atom_type == 'O') t = D_O2;
       else if (atom_type == 'N') t = D_N2;
-      else plumed_merror("Camshift:init_type: unknown atom type!\n");
+      else plumed_merror("CS2Backbone:init_type: unknown atom type!\n");
     }
     type.push_back(t);
   }
diff --git a/src/colvar/Constant.cpp b/src/colvar/Constant.cpp
index 0d6942553de5cdcc117510c9487328c769f53886..15bdab0dfb7577a617a265bee8f1d24a68c87d58 100644
--- a/src/colvar/Constant.cpp
+++ b/src/colvar/Constant.cpp
@@ -52,6 +52,14 @@ PRINT ARG=sss.2
 \endverbatim
 (See also \ref DISTANCE, \ref SORT, and \ref PRINT).
 
+In case you want to pass a single value you can use VALUE:
+\verbatim
+cn: CONSTANT VALUE=1.0
+dis: DISTANCE ATOMS=1
+sss: SORT ARG=cn,dis
+PRINT ARG=sss.1
+\endverbatim
+
 */
 //+ENDPLUMEDOC
 
@@ -73,6 +81,16 @@ PLUMED_COLVAR_INIT(ao)
   bool noderiv=false;
   parseFlag("NODERIV",noderiv);
   parseVector("VALUES",values);
+  if(values.size()==0){
+    double v;
+    parse("VALUE",v);
+// this checks if v is different from NAN
+    if(v*2!=v || v==0.0){
+      values.resize(1);
+      values[0]=v;
+    }
+  }
+  if(values.size()==0) error("Either VALUE or VALUES should be used with CONSTANT");
   checkRead();
   if(values.size()==1) {
     if(!noderiv) addValueWithDerivatives();
@@ -99,7 +117,8 @@ void Constant::registerKeywords( Keywords& keys ){
   componentsAreNotOptional(keys);
   useCustomisableComponents(keys);
   keys.remove("NUMERICAL_DERIVATIVES"); 
-  keys.add("compulsory","VALUES","The values of the constants");
+  keys.add("compulsory","VALUES","NAN","The values of the constants");
+  keys.add("compulsory","VALUE","NAN","The value of the constant");
   keys.addFlag("NODERIV",false,"Set to TRUE if you want values without derivatives.");  
   keys.addOutputComponent("v","default","the # value"); 
 }
diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp
index 949f652910f5d8874829be41ddaa511f3b88dfee..4cb1c84b930035335542f7bc41fa7abba5bdace9 100644
--- a/src/colvar/ContactMap.cpp
+++ b/src/colvar/ContactMap.cpp
@@ -46,7 +46,7 @@ The following example calculates switching functions based on the distances betw
 to a file named colvar.
 
 \verbatim
-CONTACTMAP ATOMS1=1,2 ATOMS2=3,4 ATOMS3=4,5 ATOMS4=5,6 SWITCH=(RATIONAL R_0=1.5) LABEL=f1
+CONTACTMAP ATOMS1=1,2 ATOMS2=3,4 ATOMS3=4,5 ATOMS4=5,6 SWITCH={RATIONAL R_0=1.5} LABEL=f1
 PRINT ARG=f1.* FILE=colvar
 \endverbatim
 
@@ -61,7 +61,7 @@ ATOMS1=1,2 REFERENCE1=0.1 WEIGHT1=0.5
 ATOMS2=3,4 REFERENCE2=0.5 WEIGHT2=1.0 
 ATOMS3=4,5 REFERENCE3=0.25 WEIGHT3=1.0 
 ATOMS4=5,6 REFERENCE4=0.0 WEIGHT4=0.5 
-SWITCH=(RATIONAL R_0=1.5) 
+SWITCH={RATIONAL R_0=1.5} 
 LABEL=cmap
 CMDIST
 ... CONTACTMAP
@@ -199,10 +199,10 @@ docmdist(false)
      std::string num; Tools::convert(nswitch+1, num);
      error("missing SWITCH" + num + " keyword");
   }
+
   // Read in reference values 
   nswitch=0;
-  reference.resize( ga_lista.size() );
-  for(unsigned i=0;i<ga_lista.size();++i) reference[i]=0.;
+  reference.resize(ga_lista.size(), 0.);
   for(unsigned i=0;i<ga_lista.size();++i){
       if( !parseNumbered( "REFERENCE", i+1, reference[i] ) ) break;
       nswitch++; 
@@ -211,14 +211,14 @@ docmdist(false)
      parse("REFERENCE",reference[0]);
      for(unsigned i=1;i<ga_lista.size();++i){
        reference[i]=reference[0];
+       nswitch++; 
      }
-     nswitch = ga_lista.size();
   }
-  if ( nswitch != ga_lista.size() ) error("missing REFERENCE keyword");
+  if(nswitch == 0 && docmdist) error("with CMDIST one must use REFERENCE to setup the reference contact map");
+
   // Read in weight values 
   nswitch=0;
-  weight.resize( ga_lista.size() );
-  for(unsigned i=0;i<ga_lista.size();++i) weight[i]=1.;
+  weight.resize(ga_lista.size(), 1.0);
   for(unsigned i=0;i<ga_lista.size();++i){
       if( !parseNumbered( "WEIGHT", i+1, weight[i] ) ) break;
       nswitch++; 
@@ -230,7 +230,6 @@ docmdist(false)
      }
      nswitch = ga_lista.size();
   }
-  if ( nswitch != ga_lista.size() ) error("missing WEIGHT keyword");
 
   // Ouput details of all contacts 
   for(unsigned i=0;i<sfs.size();++i){
diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp
index 5f263646a5a3cc4dba37a93b6a23f9143d465b22..ef8376b42bf512fab2749be3061607bccb8d7d4f 100644
--- a/src/colvar/DRMSD.cpp
+++ b/src/colvar/DRMSD.cpp
@@ -72,7 +72,7 @@ DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8
 The following tells plumed to calculate a DRMSD value for a pair of molecules.  
 
 \verbatim
-DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-RMSD
+DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-DRMSD
 \endverbatim
 
 In the input reference file (file.pdb) the atoms in each of the two molecules are separated by a TER
@@ -90,7 +90,7 @@ END
 
 In this example the INTER-DRMSD type ensures that the set of distances from which the final
 quantity is computed involve one atom from each of the two molecules.  If this is replaced 
-by INTRA-RMSD then only those distances involving pairs of atoms that are both in the same 
+by INTRA-DRMSD then only those distances involving pairs of atoms that are both in the same 
 molecule are computed. 
 
 */
diff --git a/src/colvar/ERMSD.cpp b/src/colvar/ERMSD.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0fdfcf5481693c06e12a82542fc14bdf245ea5e6
--- /dev/null
+++ b/src/colvar/ERMSD.cpp
@@ -0,0 +1,209 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
+/*
+ This vast majority of the source code in this file was writting by
+ Sandro Bottaro with some help from Giovanni Bussi
+*/
+
+#include "Colvar.h"
+#include "core/PlumedMain.h"
+#include "ActionRegister.h"
+#include "tools/PDB.h"
+#include "tools/ERMSD.h"
+#include "core/Atoms.h"
+#include <iostream>
+
+using namespace std;
+
+namespace PLMD{
+namespace colvar{
+
+
+//+PLUMEDOC COLVAR ERMSD
+/*
+Calculate eRMSD with respect to a reference structure. 
+
+eRMSD is a metric developed for measuring distances between three-dimensional RNA structures. 
+The standard RMSD measure is highly inaccurate when measuring distances among three-dimensional 
+structures of nucleic acids. 
+It is not unusual, for example, that two RNA structures with low RMSD (i.e. less than 0.4nm) display a completely different network of base-base interactions. 
+
+eRMSD measures the distance between structures by considering only the relative positions and orientations of nucleobases. The eRMSD can be considered as a vectorial version of contact maps and it is calculated as follows:
+
+1. Set up a local reference system in the center of the six-membered ring of each nucleobase in a molecule. 
+   The xy plane lies on the plane of the nucleobase, and it is oriented such that the Watson-Crick interaction is always at \f$ \theta \approx 60^{\circ} \f$. 
+
+2. Calculate all pairwise distance vectors \f$ \vec{r}_{i,j} \f$ among base centers. 
+
+3. Rescale distance vectors as \f$ \tilde{\vec{r}}_{i,j} = (r_x/a,r_y/a,r_z/b) \f$, where \f$ a=b=5 \AA, c= 3 \AA\f$. This rescaling has the effect of weghting more deviations on the z-axis with respect to the x/y directions.
+
+4. Calculate the G vectors 
+
+\f[
+\vec{G}(\tilde{\vec{r}}) = (\sin(\gamma \tilde{r}) \tilde{r}_x/\tilde{r},\sin(\gamma \tilde{r}) \tilde{r}_y/\tilde{r},\sin(\gamma \tilde{r}) \tilde{r}_z/\tilde{r}, 1+\cos(\gamma \tilde{r})) \times \Theta(\tilde{r}_{cutoff}-\tilde{r})
+\f]
+
+Here, \f$ \gamma = \pi/\tilde{r}_{cutoff}\f$ and \f$ \Theta \f$ is the Heaviside step function. The default cutoff is set to 2.4.  
+
+5. The eRMSD between two structures \f$ \alpha \f$ and \f$ \beta \f$ reads
+
+\f[
+eRMSD = \sqrt{\frac{1}{N} \sum_{j,k} \vert \vec{G}(\tilde{\vec{r}}_{jk}^{\alpha}) - \vec{G}(\tilde{\vec{r}}_{jk}^{\beta}) \vert^2 }
+\f]
+
+Using the default cutoff, two structures with eRMSD of 0.7 or lower can be considered as significantly similar. A full description of the eRMSD can be found in \cite bott14
+
+\warning Notice that the ERMSD implemented here is not integrated with the other metrics in plumed. As a consequence, it is not (yet) possible
+to e.g. build path collective variables using ERMSD
+
+\warning Notice that ERMSD expect a single molecule and makes coordinate whole before anything else. As such, results might be unexpected
+for a multi molecular system.
+
+\par Examples
+
+Calculate the eRMSD from reference structure reference.pdb using the default cutoff (2.4). The list of residues involved in the calculation has to be specified. In this example, the eRMSD is calculated 
+considering residues 1,2,3,4,5,6.
+
+\verbatim
+eRMSD1: ERMSD REFERENCE=reference.pdb ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6
+\endverbatim
+
+*/
+//+ENDPLUMEDOC
+
+   
+class ERMSD : public Colvar {
+	
+
+     vector<Vector> derivs;
+     PLMD::ERMSD ermsd;
+     bool pbc;
+
+public:
+  ERMSD(const ActionOptions&);
+  virtual void calculate();
+  static void registerKeywords(Keywords& keys);
+};
+
+PLUMED_REGISTER_ACTION(ERMSD,"ERMSD")
+
+void ERMSD::registerKeywords(Keywords& keys){
+  Colvar::registerKeywords(keys);
+
+  keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV.");
+  keys.add("compulsory","CUTOFF","2.4","only pairs of atoms closer than CUTOFF are considered in the calculation.");
+  keys.add("atoms","ATOMS","the list of atoms (use @lcs-nn)");
+  keys.add("optional","PAIRS","List of pairs considered. All pairs are considered if this value is not specified.");
+
+}
+
+ERMSD::ERMSD(const ActionOptions&ao):
+PLUMED_COLVAR_INIT(ao), pbc(true)
+{
+  string reference;
+  parse("REFERENCE",reference);
+  double cutoff=2.4;
+  parse("CUTOFF",cutoff);
+
+
+  bool nopbc(false);
+  parseFlag("NOPBC",nopbc);
+  pbc=!nopbc;
+
+  vector<AtomNumber> atoms_;
+  parseAtomList("ATOMS",atoms_);
+
+  vector<unsigned> pairs_;
+  parseVector("PAIRS",pairs_);
+  checkRead();
+
+  addValueWithDerivatives(); setNotPeriodic(); 
+
+  if(atoms_.size()<6) error("at least six atoms should be specified");
+  if(atoms_.size()%3!=0) error("Atoms are not multiple of 3");
+  if(pairs_.size()%2!=0) error("pairs are not multiple of 2");
+
+  
+  //checkRead();
+  //log.printf("  of atoms");
+  //for(unsigned i=0;i<atoms.size();++i) log.printf(" %d",atoms[i].serial());
+  //requestAtoms(atoms);
+
+  // read everything in ang and transform to nm if we are not in natural units
+  PDB pdb;
+  if( !pdb.read(reference,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength()) )
+      error("missing input file " + reference );
+  // store target_ distance
+  vector <Vector> reference_positions;
+  unsigned natoms = atoms_.size();
+  log.printf("Read %u atoms\n",natoms);
+
+  reference_positions.resize(natoms);
+  for(unsigned i=0;i<natoms;i++){
+       reference_positions[i] = pdb.getPosition(atoms_[i]);
+       //log.printf("%f %f %f \n",reference_positions[i][0],reference_positions[i][1],reference_positions[i][2]);
+  }
+
+// shift to count from zero
+  for(unsigned i=0;i<pairs_.size();++i) pairs_[i]--;
+
+  ermsd.setReference(reference_positions,pairs_,cutoff);
+
+  requestAtoms(atoms_);
+  derivs.resize(natoms);
+
+  log.printf("  reference from file %s\n",reference.c_str());
+  log.printf("  which contains %u atoms\n",natoms);
+
+  log<<"  Bibliography "
+     <<plumed.cite("Bottaro, Di Palma, and Bussi, Nucleic Acids Res. 42, 13306 (2014)")
+     <<plumed.cite("Bottaro, Banas, Sponer, and Bussi, submitted (2016)")<<"\n";
+  
+}
+
+// calculator
+void ERMSD::calculate(){
+// set derivatives to zero
+ for(unsigned i=0;i<derivs.size();++i) {derivs[i].zero();}
+ double ermsdist;
+ Tensor virial;
+// This is a trick to avoid explicit virial calculation
+// 1. we make the molecule whole
+ makeWhole();
+// 2. we ignore pbcs
+ Pbc fake_pbc;
+// Notice that this might have problems when having 2 RNA molecules (hybridization).
+
+ ermsdist=ermsd.calculate(getPositions(),fake_pbc,derivs,virial);
+ setValue(ermsdist);
+
+ for(unsigned i=0;i<derivs.size();++i) {setAtomsDerivatives(i,derivs[i]);}
+ 
+ setBoxDerivativesNoPbc();
+
+ //setBoxDerivatives(virial);
+
+ }
+
+}
+}
diff --git a/src/colvar/Jcoupling.cpp b/src/colvar/Jcoupling.cpp
index d50725e7c5b84cd6bdf08ff55755e39142710964..d7fda854c0bdc903622203ae3cd2779c89da3d17 100644
--- a/src/colvar/Jcoupling.cpp
+++ b/src/colvar/Jcoupling.cpp
@@ -322,7 +322,7 @@ ENDPLUMED
                 setAtomsDerivatives(val, r + 3, derj * -dd1);
                 setAtomsDerivatives(val, r + 4, derj * dd2);
                 setAtomsDerivatives(val, r + 5, derj * -dd2);
-                setBoxDerivativesNoPbc();
+                setBoxDerivativesNoPbc(val);
             }
         }
     }
diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp
index 5a157fbe65cdad37d014ed9789c7f69261b8c4ee..72e62b945624f47a403bd430da6c77001bb56e26 100644
--- a/src/colvar/MultiRMSD.cpp
+++ b/src/colvar/MultiRMSD.cpp
@@ -111,7 +111,37 @@ positions.  Here distances are calculated using the \ref DRMSD measure.
 MULTI-RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD
 \endverbatim 
 
-...
+in this case it is possible to use the following DRMSD options in the pdb file using the REMARK syntax:
+\verbatim
+NOPBC to calculate distances without PBC
+LOWER_CUTOFF=# only pairs of atoms further than LOWER_CUTOFF are considered in the calculation
+UPPER_CUTOFF=# only pairs of atoms further than UPPER_CUTOFF are considered in the calculation
+\endverbatim
+as shown in the following example 
+
+\verbatim
+REMARK NOPBC
+REMARK LOWER_CUTOFF=0.1
+REMARK UPPER_CUTOFF=0.8
+ATOM      2  O   ALA     2      -0.926  -2.447  -0.497  1.00  1.00      DIA  O
+ATOM      4  HNT ALA     2       0.533  -0.396   1.184  1.00  1.00      DIA  H
+ATOM      6  HT1 ALA     2      -0.216  -2.590   1.371  1.00  1.00      DIA  H
+ATOM      7  HT2 ALA     2      -0.309  -1.255   2.315  1.00  1.00      DIA  H
+ATOM      8  HT3 ALA     2      -1.480  -1.560   1.212  1.00  1.00      DIA  H
+ATOM      9  CAY ALA     2      -0.096   2.144  -0.669  1.00  1.00      DIA  C
+ATOM     10  HY1 ALA     2       0.871   2.385  -0.588  1.00  1.00      DIA  H
+TER
+ATOM     12  HY3 ALA     2      -0.520   2.679  -1.400  1.00  1.00      DIA  H
+ATOM     14  OY  ALA     2      -1.139   0.931  -0.973  1.00  1.00      DIA  O
+ATOM     16  HN  ALA     2       1.713   1.021  -0.873  1.00  1.00      DIA  H
+ATOM     18  HA  ALA     2       0.099  -0.774  -2.218  1.00  1.00      DIA  H
+ATOM     19  CB  ALA     2       2.063  -1.223  -1.276  1.00  1.00      DIA  C
+ATOM     20  HB1 ALA     2       2.670  -0.716  -2.057  1.00  1.00      DIA  H
+ATOM     21  HB2 ALA     2       2.556  -1.051  -0.295  1.00  1.00      DIA  H
+ATOM     22  HB3 ALA     2       2.070  -2.314  -1.490  1.00  1.00      DIA  H
+END
+\endverbatim
+ 
 
 */
 //+ENDPLUMEDOC
@@ -123,6 +153,7 @@ void MultiRMSD::registerKeywords(Keywords& keys){
   keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV.");
   keys.add("compulsory","TYPE","MULTI-SIMPLE","the manner in which RMSD alignment is performed.  Should be MULTI-OPTIMAL, MULTI-OPTIMAL-FAST,  MULTI-SIMPLE or MULTI-DRMSD.");
   keys.addFlag("SQUARED",false," This should be setted if you want MSD instead of RMSD ");
+  keys.remove("NOPBC");
 }
 
 MultiRMSD::MultiRMSD(const ActionOptions&ao):
diff --git a/src/colvar/NOE.cpp b/src/colvar/NOE.cpp
index a9a26c03d9985ee512db08531b1751944d59b4ed..98ed26eafe2c052422735876cefa52215ebf8f86 100644
--- a/src/colvar/NOE.cpp
+++ b/src/colvar/NOE.cpp
@@ -34,16 +34,19 @@ namespace colvar {
 
 //+PLUMEDOC COLVAR NOE 
 /*
-Calculates simple noe intensities as 1/r^6, also averaging over multiple equivalent atoms.
+Calculates NOE intensities as sums of 1/r^6, also averaging over multiple equivalent atoms
+or ambiguous NOE.
 
-NOE distances are calculated between couple of atoms, averaging over equivalent couples.
 Each NOE is defined by two groups containing the same number of atoms, distances are
-calculated in pairs and saved as components.
+calculated in pairs, transformed in 1/r^6, summed and saved as components.
 
 \f[
 NOE() = (\frac{1}{N_{eq}}\sum_j^{N_{eq}} (\frac{1}{r_j^6}))^{\frac{-1}{6}} 
 \f]
 
+Intensities can then in principle ensemble averaged using \ref ENSEMBLE and used to
+calculate a scoring function for example with \ref METAINFERENCE.
+
 \par Examples
 In the following examples three noes are defined, the first is calculated based on the distances
 of atom 1-2 and 3-2; the second is defined by the distance 5-7 and the third by the distances
diff --git a/src/colvar/PRE.cpp b/src/colvar/PRE.cpp
index 7b4b1d7a91ccc81ceb6af0aff354b67e40fca2e8..3f671a55408c9b68f4d229ebe0d874f2380700e2 100644
--- a/src/colvar/PRE.cpp
+++ b/src/colvar/PRE.cpp
@@ -41,6 +41,30 @@ The additional parameters needed for the calculation are given as INEPT, the ine
 time, TAUC the correlation time, OMEGA, the larmor frequency and RTWO for the relaxation
 time.
 
+\par Examples
+
+In the following example five PRE intensities are calculated using the distance between the
+oxigen of the spin label and the backbone hydrogens. Omega is the NMR frequency, RTWO the
+R2 for the hydrogens, INEPT of 8 ms for the experiment and a TAUC of 1.21 ns
+
+\verbatim
+PRE ...
+LABEL=HN_pre
+INEPT=8
+TAUC=1.21
+OMEGA=900
+SPINLABEL=1818
+GROUPA1=86  RTWO1=0.0120272827
+GROUPA2=177 RTWO2=0.0263953158
+GROUPA3=285 RTWO3=0.0058899829
+GROUPA4=335 RTWO4=0.0102072646
+GROUPA5=451 RTWO5=0.0086341843
+... PRE
+
+PRINT ARG=HN_pre.* FILE=PRE.dat STRIDE=1
+
+\endverbatim
+
 */
 //+ENDPLUMEDOC
 
diff --git a/src/config/Makefile b/src/config/Makefile
index a6c54df916a6afec2bf3ffb3ed4e1c22b16fcb22..07815034217b9f6ddb0cff505cbd8b1e76cd4ed2 100644
--- a/src/config/Makefile
+++ b/src/config/Makefile
@@ -67,7 +67,7 @@ Makefile.conf.xxd: ../../Makefile.conf
 compile_options.sh:
 	@echo Building compile_options.sh, a sourceable bash script with some compilation options
 	@echo "compile='"$(CXX) -c -I'"$$PLUMED_INCLUDEDIR/$$PLUMED_PROGRAM_NAME"'/ $(CPPFLAGS) $(CXXFLAGS) -o"'" > $@
-	@echo "link='"$(LDSO) -o"'" >> $@
+	@echo "link='"$(LDSO) $(DYNAMIC_LIBS) -o"'" >> $@
 	@echo "soext='"$(SOEXT)"'" >> $@
 
 .PHONY: clean
diff --git a/src/core/Action.h b/src/core/Action.h
index 90ae33604d5e8b28daf1dd2cb61ee94e5d2981e0..360813e900c05ad2ed5d63adf0adf174b269c39f 100644
--- a/src/core/Action.h
+++ b/src/core/Action.h
@@ -313,8 +313,10 @@ void Action::parse(const std::string&key,T&t){
   plumed_massert(keywords.exists(key),"keyword " + key + " has not been registered");
 
   // Now try to read the keyword
-  bool found; std::string def; 
-  found=Tools::parse(line,key,t);
+  std::string def; 
+  bool present=Tools::findKeyword(line,key);
+  bool found=Tools::parse(line,key,t);
+  if(present && !found) error("keyword " + key +" could not be read correctly");
   
   // If it isn't read and it is compulsory see if a default value was specified 
   if ( !found && (keywords.style(key,"compulsory") || keywords.style(key,"hidden")) ){
@@ -354,8 +356,10 @@ void Action::parseVector(const std::string&key,std::vector<T>&t){
   if(size==0) skipcheck=true;
 
   // Now try to read the keyword
-  bool found; std::string def; T val;
-  found=Tools::parseVector(line,key,t);
+  std::string def; T val;
+  bool present=Tools::findKeyword(line,key);
+  bool found=Tools::parseVector(line,key,t);
+  if(present && !found) error("keyword " + key +" could not be read correctly");
 
   // Check vectors size is correct (not if this is atoms or ARG)
   if( !keywords.style(key,"atoms") && found ){
@@ -389,7 +393,10 @@ bool Action::parseNumberedVector(const std::string&key, const int no, std::vecto
   unsigned size=t.size(); bool skipcheck=false;
   if(size==0) skipcheck=true;
   std::string num; Tools::convert(no,num);
+  bool present=Tools::findKeyword(line,key);
   bool found=Tools::parseVector(line,key+num,t);
+  if(present && !found) error("keyword " + key +" could not be read correctly");
+
   if(  keywords.style(key,"compulsory") ){
     if (!skipcheck && found && t.size()!=size ) error("vector read in for keyword " + key + num + " has the wrong size");  
   } else if ( !found ){
diff --git a/src/core/ActionAtomistic.cpp b/src/core/ActionAtomistic.cpp
index 8c5b20d05e9f9002d95ae080a364f4a9cb0ddc0b..9f8e900a8bcb08bd26f3e9ff0018f8e07f6e4701 100644
--- a/src/core/ActionAtomistic.cpp
+++ b/src/core/ActionAtomistic.cpp
@@ -240,8 +240,8 @@ void ActionAtomistic::setForcesOnAtoms( const std::vector<double>& forcesToApply
   virial(1,2)=forcesToApply[ind]; ind++;
   virial(2,0)=forcesToApply[ind]; ind++;
   virial(2,1)=forcesToApply[ind]; ind++;
-  virial(2,2)=forcesToApply[ind]; ind++;
-  plumed_dbg_assert( ind==forcesToApply.size() );
+  virial(2,2)=forcesToApply[ind];
+  plumed_dbg_assert( ind+1==forcesToApply.size());
 }
 
 void ActionAtomistic::applyForces(){
diff --git a/src/core/ActionPilot.cpp b/src/core/ActionPilot.cpp
index 5e24138bca8587f2bb8a7a299afd663393c518fd..10007dedcb062ad74ff23bc123ebad8530cdfb86 100644
--- a/src/core/ActionPilot.cpp
+++ b/src/core/ActionPilot.cpp
@@ -48,6 +48,10 @@ int ActionPilot::getStride()const{
   return stride;
 }
 
+void ActionPilot::setStride( const int& n ){
+  stride=n;
+}
+
 }
 
 
diff --git a/src/core/ActionPilot.h b/src/core/ActionPilot.h
index 45acc9386999cb20011cc282a402c2e63e8c84bd..007508ca64e6e62e9427215f27ccb9dbed71a3e8 100644
--- a/src/core/ActionPilot.h
+++ b/src/core/ActionPilot.h
@@ -46,6 +46,8 @@ public:
   static void registerKeywords(Keywords& keys);
 /// Check if the action is active on this step
   virtual bool onStep()const;
+/// Set the value of the stride
+  void setStride( const int& n );
 /// Get the stride
   int getStride()const;
 };
diff --git a/src/core/ActionWithValue.cpp b/src/core/ActionWithValue.cpp
index 79e23fe61688be1921849325ed6dff6689916615..1a8d82111696bfcc4f95fa9eba2b5243d8eca45d 100644
--- a/src/core/ActionWithValue.cpp
+++ b/src/core/ActionWithValue.cpp
@@ -68,9 +68,14 @@ ActionWithValue::~ActionWithValue(){
 void ActionWithValue::clearInputForces(){
   for(unsigned i=0;i<values.size();i++) values[i]->clearInputForce();
 }
+
 void ActionWithValue::clearDerivatives(){
-#pragma omp parallel for num_threads(OpenMP::getNumThreads())
-  for(unsigned i=0;i<values.size();i++) values[i]->clearDerivatives();
+  unsigned nt = OpenMP::getGoodNumThreads(values);
+  #pragma omp parallel num_threads(nt)
+  { 
+    #pragma omp for
+    for(unsigned i=0;i<values.size();i++) values[i]->clearDerivatives();
+  }
 } 
 
 // -- These are the routine for copying the value pointers to other classes -- //
diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp
index 4f633a233f36aec4d803162d03a656915370607d..4aaa46cafb3bf52500b05ac3367b0ee6917afefa 100644
--- a/src/core/Atoms.cpp
+++ b/src/core/Atoms.cpp
@@ -44,7 +44,7 @@ Atoms::Atoms(PlumedMain&plumed):
   pbc(*new Pbc),
   energy(0.0),
   dataCanBeSet(false),
-  collectEnergy(0.0),
+  collectEnergy(false),
   energyHasBeenSet(false),
   positionsHaveBeenSet(0),
   massesHaveBeenSet(false),
@@ -336,6 +336,11 @@ void Atoms::setAtomsNlocal(int n){
   gatindex.resize(n);
   if(dd){
     dd.g2l.resize(natoms,-1);
+// Since these vectors are sent with MPI by using e.g.
+// &dd.positionsToBeSent[0]
+// we make sure they are non-zero-sized so as to
+// avoid errors when doing boundary check
+    if(n==0) n++;
     dd.positionsToBeSent.resize(n*5,0.0);
     dd.positionsToBeReceived.resize(natoms*5,0.0);
     dd.indexToBeSent.resize(n,0);
diff --git a/src/core/Colvar.cpp b/src/core/Colvar.cpp
index 31f028bf7925ff7eff22f31200a630b1b6a3aeeb..bdd6b048ea4c82ebfc59027302d606223e0bee74 100644
--- a/src/core/Colvar.cpp
+++ b/src/core/Colvar.cpp
@@ -57,12 +57,9 @@ void Colvar::apply(){
   const unsigned    ncp=getNumberOfComponents();
   const unsigned    fsz=f.size();
 
-  for(unsigned i=0;i<fsz;i++) f[i].zero();
-  v.zero();
-
   unsigned stride=1;
   unsigned rank=0;
-  if(ncp>comm.Get_size()) {
+  if(ncp>4*comm.Get_size()) {
     stride=comm.Get_size();
     rank=comm.Get_rank();
   }
@@ -102,7 +99,7 @@ void Colvar::apply(){
       }
     }
 
-    if(ncp>comm.Get_size()) {
+    if(ncp>4*comm.Get_size()) {
       if(fsz>0) comm.Sum(&f[0][0],3*fsz);
       comm.Sum(&v[0][0],9);
     }
diff --git a/src/core/FlexibleBin.cpp b/src/core/FlexibleBin.cpp
index 3e01c39044e42ef52ce2ae22a62d3ec8ad5ad4e6..136e6ed46716260047ef048fbb5ed5e1e7324bab 100644
--- a/src/core/FlexibleBin.cpp
+++ b/src/core/FlexibleBin.cpp
@@ -60,6 +60,38 @@ FlexibleBin::FlexibleBin(int type, ActionWithArguments *paction,  double const &
 	}
 
 }
+
+/// Constructure for 1D FB for PBMETAD
+FlexibleBin::FlexibleBin(int type, ActionWithArguments *paction, unsigned iarg, 
+                         double const &d, vector<double> &smin, vector<double> &smax):
+                         type(type),paction(paction),sigma(d),sigmamin(smin),sigmamax(smax)
+{
+	// initialize the averages and the variance matrices
+	if(type==diffusion){
+	  vector<double> average(1);
+	  vector<double> variance(1);
+	}
+	paction->log<<"  Limits for sigmas using adaptive hills:  \n"; 
+	paction->log<<"   CV  "<<paction->getPntrToArgument(iarg)->getName()<<":\n";
+	if(sigmamin[0]>0.){
+		limitmin.push_back(true);
+		paction->log<<"       Min "<<sigmamin[0];	
+		sigmamin[0]*=sigmamin[0];	
+	}else{
+		limitmin.push_back(false);
+		paction->log<<"       Min No ";	
+	}
+	if(sigmamax[0]>0.){
+		limitmax.push_back(true);
+		paction->log<<"       Max "<<sigmamax[0];	
+		sigmamax[0]*=sigmamax[0];		
+	}else{
+		limitmax.push_back(false);
+		paction->log<<"       Max No ";	
+	}
+	paction->log<<" \n";	
+}
+
 /// Update the flexible bin 
 /// in case of diffusion based: update at every step
 /// in case of gradient based: update only when you add the hill 
@@ -143,6 +175,61 @@ vector<double> FlexibleBin::getMatrix() const{
 	return variance;
 }
 
+/// Update the flexible bin for PBMetaD like FlexBin
+/// in case of diffusion based: update at every step
+/// in case of gradient based: update only when you add the hill 
+void FlexibleBin::update(bool nowAddAHill, unsigned iarg){
+	// this is done all the times from scratch. It is not an accumulator 
+	vector<double> cv;
+	vector<double> delta;
+	// if you use this below then the decay is in time units
+	// to be consistent with the rest of the program: everything is better to be in timesteps
+	double decay=1./sigma;
+	// here update the flexible bin according to the needs	
+	switch (type){
+	// This should be called every time
+	case diffusion:
+		//
+		// THE AVERAGE VALUE
+		//
+		delta.resize(1);
+		cv.push_back(paction->getArgument(iarg));
+		if(average.size()==0){ // initial time: just set the initial vector
+			average.resize(1);
+			average[0]=cv[0];
+		}else{ // accumulate
+			delta[0]=paction->difference(iarg,average[0],cv[0]);
+			average[0]+=decay*delta[0];
+			average[0]=paction->bringBackInPbc(iarg,average[0]); // equation 8 of "Metadynamics with adaptive Gaussians"
+		}
+		//
+		// THE VARIANCE
+		//
+		if(variance.size()==0){
+			variance.resize(1,0.); // nonredundant members dimension=ncv*(ncv+1)/2;
+		}else{
+			variance[0]+=decay*(delta[0]*delta[0]-variance[0]);
+		}
+		break;
+	case geometry:
+		//
+		//this calculates in variance the \nabla CV_i \dot \nabla CV_j
+		//
+		variance.resize(1);
+		// now the signal for retrieving the gradients should be already given by checkNeedsGradients.
+		// here just do the projections
+		// note that the call  checkNeedsGradients() in BiasMetaD takes care of switching on the call to gradients
+		if (nowAddAHill){// geometry is sync with hill deposition
+			// eq 12 of "Metadynamics with adaptive Gaussians"
+			variance[0]=sigma*sigma*(paction->getProjection(iarg,iarg));
+		}
+		break;
+	default:
+		cerr<< "This flexible bin is not recognized  "<<endl;
+		exit(1)	;
+	}
+}
+
 ///
 /// Calculate the matrix of  (dcv_i/dx)*(dcv_j/dx)^-1 
 /// that is needed for the metrics in metadynamics
@@ -161,8 +248,6 @@ vector<double> FlexibleBin::getInverseMatrix() const{
 			k++;	
 		}
 	}
-//	paction->log<<"MATRIX\n";
-//	matrixOut(paction->log,matrix);	
 #define NEWFLEX
 #ifdef NEWFLEX
        	// diagonalize to impose boundaries (only if boundaries are set)
@@ -172,16 +257,6 @@ vector<double> FlexibleBin::getInverseMatrix() const{
 	//eigenvecs: first is eigenvec number, second is eigenvec component	
         if(diagMat( matrix , eigenvals , eigenvecs )!=0){plumed_merror("diagonalization in FlexibleBin failed! This matrix is weird\n");};	
 	
-//	paction->log<<"EIGENVECS \n";
-//	matrixOut(paction->log,eigenvecs);
-      	
-        //for (i=0;i<ncv;i++){//loop on the dimension 	
-        //	for (j=0;j<ncv;j++){//loop on the dimension 	
-        //	eigenvecs[i][j]=0.;
-        //	if(i==j)eigenvecs[i][j]=1.;
-        //	}	
-        //}
-	
 	for (i=0;i<ncv;i++){//loop on the dimension 
           if( limitmax[i] ){
 		  //limit every  component that is larger
@@ -206,9 +281,7 @@ vector<double> FlexibleBin::getInverseMatrix() const{
                    if(fmax<pow(sigmamin[i],2) ){
                              eigenvals[imax]=sqrt(pow(sigmamin[i]/(eigenvecs[imax][i]),2))*copysign(1.,eigenvals[imax]);
                    }
-
 	  }
-
 	}  
 
 	// normalize eigenvecs
@@ -244,8 +317,35 @@ vector<double> FlexibleBin::getInverseMatrix() const{
 			k++;
 		}
 	}
-	//paction->log<<"------------ END GET INVERSE MATRIX ---------------\n";
 #endif
+	return uppervec;  
+}
+
+///
+/// Calculate the matrix of  (dcv_i/dx)*(dcv_j/dx)^-1 
+/// that is needed for the metrics in metadynamics
+/// for PBMetaD like FlexBin
+///
+vector<double> FlexibleBin::getInverseMatrix(unsigned iarg) const{
+       	// diagonalize to impose boundaries (only if boundaries are set)
+ 	vector<double> eigenvals(1, variance[0]);		
+        if( limitmax[0] ){
+	       	if(eigenvals[0]>sigmamax[0]){
+               	     eigenvals[0]=sigmamax[0];
+	       	}			
+	}
+	// find the largest one:  if it is smaller than min  then rescale
+	if( limitmin[0] ){
+                 double fmax=-1.e10;
+                 double fact=eigenvals[0];
+	         if(fact>fmax){
+	         	fmax=fact;
+	         } 	
+                 if(fmax<sigmamin[0]){
+                  	eigenvals[0]=sigmamin[0];
+                 }
+	}
+        vector<double> uppervec(1,1./eigenvals[0]);
 
 	return uppervec;  
 }
diff --git a/src/core/FlexibleBin.h b/src/core/FlexibleBin.h
index 634bb19f988e6fdc86e8b04469a69e5e74bdf91c..4bd942a07ef6447fbd946c1887d7fc198b3a99f4 100644
--- a/src/core/FlexibleBin.h
+++ b/src/core/FlexibleBin.h
@@ -30,7 +30,7 @@ class ActionWithArguments;
 
 class FlexibleBin{
 	private:
-		const int type;
+		int type;
 		// this contains all the infos about the CVs including periodicity
 		ActionWithArguments *paction;
 		double sigma;	
@@ -46,10 +46,14 @@ class FlexibleBin{
 	public:
 		/// a constructor that takes the pointer of the action that contains it
 		FlexibleBin(int type,ActionWithArguments *paction, double const &d, std::vector<double> &sigmamin, std::vector<double> &sigmamax );
+                /// a constructor for 1D FlexBin (for PBMETAD)
+		FlexibleBin(int type, ActionWithArguments *paction, unsigned iarg, double const &d, std::vector<double> &sigmamin, std::vector<double> &sigmamax);
 		/// update the average (always for diffusion) or calculate the geom covariance (  only when do_when_zero is zero)
-		void update(bool nowAddAHill );
+		void update(bool nowAddAHill);
+		void update(bool nowAddAHill, unsigned iarg);
 		std::vector<double> getMatrix() const;
 		std::vector<double> getInverseMatrix() const;
+		std::vector<double> getInverseMatrix(unsigned iarg) const;
 		enum AdaptiveHillsType { none, diffusion, geometry }; 
 };
 
diff --git a/src/core/MDAtoms.cpp b/src/core/MDAtoms.cpp
index fc22bec03d6dd313f2a82fe775d418b429e122ca..ba95c8facd2b127b88593e0d0b9028332c3d0baf 100644
--- a/src/core/MDAtoms.cpp
+++ b/src/core/MDAtoms.cpp
@@ -66,7 +66,7 @@ public:
   }
   Vector getMDforces(const unsigned index)const{
     Vector force(fx[stride*index],fy[stride*index],fz[stride*index]);
-    return force;
+    return force/scalef;
   }
   void getBox(Tensor &)const;
   void getPositions(const vector<int>&index,vector<Vector>&positions)const;
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index f00c93876dad74cc04ce16f3f59d9b8aabe89aa7..5496236e5ebfa98348cd3ce9c9217c765f2fdbb6 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -652,23 +652,23 @@ void PlumedMain::justCalculate(){
   int iaction=0;
 // calculate the active actions in order (assuming *backward* dependence)
   for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
-    std::string actionNumberLabel;
-    if(detailedTimers){
-      Tools::convert(iaction,actionNumberLabel);
-      actionNumberLabel="4A "+actionNumberLabel+" "+(*p)->getLabel();
-      stopwatch.start(actionNumberLabel);
-    }
-    ActionWithValue*av=dynamic_cast<ActionWithValue*>(*p);
-    ActionAtomistic*aa=dynamic_cast<ActionAtomistic*>(*p);
-    {
-      if(av) av->clearInputForces();
-      if(av) av->clearDerivatives();
-    }
-    {
-      if(aa) aa->clearOutputForces();
-      if(aa) if(aa->isActive()) aa->retrieveAtoms();
-    }
     if((*p)->isActive()){
+      std::string actionNumberLabel;
+      if(detailedTimers){
+        Tools::convert(iaction,actionNumberLabel);
+        actionNumberLabel="4A "+actionNumberLabel+" "+(*p)->getLabel();
+        stopwatch.start(actionNumberLabel);
+      }
+      ActionWithValue*av=dynamic_cast<ActionWithValue*>(*p);
+      ActionAtomistic*aa=dynamic_cast<ActionAtomistic*>(*p);
+      {
+        if(av) av->clearInputForces();
+        if(av) av->clearDerivatives();
+      }
+      {
+        if(aa) aa->clearOutputForces();
+        if(aa) if(aa->isActive()) aa->retrieveAtoms();
+      }
       if((*p)->checkNumericalDerivatives()) (*p)->calculateNumericalDerivatives();
       else (*p)->calculate();
       // This retrieves components called bias 
@@ -677,9 +677,8 @@ void PlumedMain::justCalculate(){
       if(av)av->setGradientsIfNeeded();	
       ActionWithVirtualAtom*avv=dynamic_cast<ActionWithVirtualAtom*>(*p);
       if(avv)avv->setGradientsIfNeeded();	
+      if(detailedTimers) stopwatch.stop(actionNumberLabel);
     }
-
-    if(detailedTimers) stopwatch.stop(actionNumberLabel);
     iaction++;
   }
   stopwatch.stop("4 Calculating (forward loop)");
diff --git a/src/function/Function.cpp b/src/function/Function.cpp
index 09e1381e05611089d60233f80e06628961ea2afd..39b5ea82be6db189f8cedd0467f7650d6164627e 100644
--- a/src/function/Function.cpp
+++ b/src/function/Function.cpp
@@ -72,7 +72,7 @@ void Function::apply()
 
   unsigned stride=1;
   unsigned rank=0;
-  if(ncp>cgs) {
+  if(ncp>4*cgs) {
     stride=comm.Get_size();
     rank=comm.Get_rank();
   }
@@ -93,7 +93,7 @@ void Function::apply()
     for(unsigned j=0;j<noa;j++) f[j]+=omp_f[j]; 
   }
 
-  if(noa>0&&ncp>cgs) { comm.Sum(&f[0],noa); comm.Sum(at_least_one_forced); }
+  if(noa>0&&ncp>4*cgs) { comm.Sum(&f[0],noa); comm.Sum(at_least_one_forced); }
 
   if(at_least_one_forced>0) for(unsigned i=0;i<noa;++i) getPntrToArgument(i)->addForce(f[i]);
 }
diff --git a/src/function/LocalEnsemble.cpp b/src/function/LocalEnsemble.cpp
index 5b32f2eed89149fb900b41d0bda9c563c27f4bca..aee9a076fabf3d24262de60d71aa1ee457500941 100644
--- a/src/function/LocalEnsemble.cpp
+++ b/src/function/LocalEnsemble.cpp
@@ -30,23 +30,45 @@ namespace function{
 
 //+PLUMEDOC FUNCTION LOCALENSEMBLE
 /*
-Calculates the replica averaging of a collective variable over multiple replicas.
+Calculates the average over multiple arguments.
 
-Each collective variable is averaged separately and stored in a component labelled <em>label</em>.cvlabel.  
-
-Note that in case of variables such as \ref CS2BACKBONE, \ref CH3SHIFTS, \ref NOE and \ref RDC it is possible
-to perform the replica-averaging inside the variable, in fact in those cases are the single experimental
-values that averaged before calculating the collective variable.
+If more than one collective variable is given for each argument then they
+are averaged separately. The average is stored in a component labelled <em>label</em>.cvlabel.  
 
 \par Examples
-The following input tells plumed to calculate the distance between atoms 3 and 5
-and the average it over the available replicas.
+The following input tells plumed to calculate the chemical shifts for four
+different proteins in the same simulation box then average them, calcualated
+the sum of the squared deviation with respect to the experiemntal values and
+applies a linear restraint.
 \verbatim
-dist: DISTANCE ATOMS=3,5 
-ens: ENSEMBLE ARG=dist
-PRINT ARG=dist,ens.dist
+MOLINFO STRUCTURE=data/template.pdb
+
+chaina: GROUP ATOMS=1-1640
+chainb: GROUP ATOMS=1641-3280
+chainc: GROUP ATOMS=3281-4920
+chaind: GROUP ATOMS=4921-6560
+
+WHOLEMOLECULES ENTITY0=chaina ENTITY1=chainb ENTITY2=chainc ENTITY3=chaind
+
+csa: CS2BACKBONE ATOMS=chaina NRES=100 DATA=data/ TEMPLATE=chaina.pdb NOPBC
+csb: CS2BACKBONE ATOMS=chainb NRES=100 DATA=data/ TEMPLATE=chainb.pdb NOPBC
+csc: CS2BACKBONE ATOMS=chainc NRES=100 DATA=data/ TEMPLATE=chainc.pdb NOPBC
+csd: CS2BACKBONE ATOMS=chaind NRES=100 DATA=data/ TEMPLATE=chaind.pdb NOPBC
+
+ensca: LOCALENSEMBLE NUM=4 ARG1=(csa\.ca_.*) ARG2=(csb\.ca_.*) ARG3=(csc\.ca_.*) ARG4=(csd\.ca_.*)
+enscb: LOCALENSEMBLE NUM=4 ARG1=(csa\.cb_.*) ARG2=(csb\.cb_.*) ARG3=(csc\.cb_.*) ARG4=(csd\.cb_.*)
+ensco: LOCALENSEMBLE NUM=4 ARG1=(csa\.co_.*) ARG2=(csb\.co_.*) ARG3=(csc\.co_.*) ARG4=(csd\.co_.*)
+enshn: LOCALENSEMBLE NUM=4 ARG1=(csa\.hn_.*) ARG2=(csb\.hn_.*) ARG3=(csc\.hn_.*) ARG4=(csd\.hn_.*)
+ensnh: LOCALENSEMBLE NUM=4 ARG1=(csa\.nh_.*) ARG2=(csb\.nh_.*) ARG3=(csc\.nh_.*) ARG4=(csd\.nh_.*)
+
+stca: STATS ARG=(ensca\.csa\.ca_.*) PARARG=(csa\.expca_.*) SQDEVSUM
+stcb: STATS ARG=(enscb\.csa\.cb_.*) PARARG=(csa\.expcb_.*) SQDEVSUM
+stco: STATS ARG=(ensco\.csa\.co_.*) PARARG=(csa\.expco_.*) SQDEVSUM
+sthn: STATS ARG=(enshn\.csa\.hn_.*) PARARG=(csa\.exphn_.*) SQDEVSUM
+stnh: STATS ARG=(ensnh\.csa\.nh_.*) PARARG=(csa\.expnh_.*) SQDEVSUM
+
+res: RESTRAINT ARG=stca.*,stcb.*,stco.*,sthn.*,stnh.* AT=0.,0.,0.,0.,0. KAPPA=0.,0.,0.,0.,0 SLOPE=16.,16.,12.,24.,0.5
 \endverbatim
-(See also \ref PRINT and \ref DISTANCE).
 
 */
 //+ENDPLUMEDOC
diff --git a/src/function/Stats.cpp b/src/function/Stats.cpp
index 4b27057f0626d767e72ee7080953e3f0d0c9d7ed..c9f5ef80401ebd52cdde2e9e3ba472f8107af71d 100644
--- a/src/function/Stats.cpp
+++ b/src/function/Stats.cpp
@@ -35,7 +35,7 @@ slope and the intercept of a linear fit.
 
 The reference values can be either provided as values using PARAMETERS or using value without derivatives
 from other actions using PARARG (for example using experimental values from collective variables such as
-\ref CS2BACKBONE, \ref RDC, \ref NOE, ref PRE).
+\ref CS2BACKBONE, \ref RDC, \ref NOE, \ref PRE).
 
 \par Examples
 The following input tells plumed to print the distance between three couple of atoms 
diff --git a/src/generic/Read.cpp b/src/generic/Read.cpp
index 3ac1c2960c4adbb4e6da386d1b2d5953bfcb876e..2b67c1685a8c9076df9ecd85e0773fff6cb58227 100644
--- a/src/generic/Read.cpp
+++ b/src/generic/Read.cpp
@@ -198,7 +198,7 @@ unsigned Read::getNumberOfDerivatives(){
 
 void Read::turnOnDerivatives(){
   if( !ignore_forces ) error("cannot calculate derivatives for colvars that are read in from a file.  If you are postprocessing and "
-                             "these forces do not matter add the flag INGORE_FORCES to all READ actions");
+                             "these forces do not matter add the flag IGNORE_FORCES to all READ actions");
 }
 
 void Read::prepare(){
diff --git a/src/generic/ResetCell.cpp b/src/generic/ResetCell.cpp
index 4734e65f11d50e6af2efd9954dddf1188c48be02..c595b4d9cc987fd59bd15c07c7cf222fcf776040 100644
--- a/src/generic/ResetCell.cpp
+++ b/src/generic/ResetCell.cpp
@@ -93,7 +93,7 @@ class ResetCell:
   Tensor rotation,newbox;
         
 public:
-  ResetCell(const ActionOptions&ao);
+  explicit ResetCell(const ActionOptions&ao);
   static void registerKeywords( Keywords& keys );
   void calculate();
   void apply();
diff --git a/src/gridtools/ActionWithGrid.cpp b/src/gridtools/ActionWithGrid.cpp
index d95d6cc691e5739bc4e6864ac826ec06b92e9243..2da36a0a203c6892bca2dfb8a76d238ad2ba18a0 100644
--- a/src/gridtools/ActionWithGrid.cpp
+++ b/src/gridtools/ActionWithGrid.cpp
@@ -31,6 +31,7 @@ void ActionWithGrid::registerKeywords( Keywords& keys ){
   keys.add("compulsory","BANDWIDTH","the bandwidths for kernel density esimtation");
   keys.add("compulsory","KERNEL","gaussian","the kernel function you are using.  More details on  the kernels available "
                                             "in plumed plumed can be found in \\ref kernelfunctions.");
+  keys.add("optional","CONCENTRATION","the concentration parameter for Von Mises-Fisher distributions");
 }
 
 ActionWithGrid::ActionWithGrid( const ActionOptions& ao):
@@ -44,11 +45,15 @@ void ActionWithGrid::createGrid( const std::string& type, const std::string& inp
   // Start creating the input for the grid
   std::string vstring = inputstr; 
   if( keywords.exists("KERNEL") ){
-      std::string kstring; parse("KERNEL",kstring);
-      if( kstring=="DISCRETE" ) vstring += " KERNEL=" + kstring;
-      else vstring += " KERNEL=" + kstring + " " + getKeyword("BANDWIDTH");
+      std::string vconc; parse("CONCENTRATION",vconc);
+      if( vconc.length()>0 ){
+          vstring += " TYPE=fibonacci CONCENTRATION=" + vconc;   
+      } else {
+          std::string kstring; parse("KERNEL",kstring);
+          if( kstring=="DISCRETE" ) vstring += " KERNEL=" + kstring;
+          else vstring += " KERNEL=" + kstring + " " + getKeyword("BANDWIDTH");
+      }
   }
-
   vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
   Keywords keys; gridtools::AverageOnGrid::registerKeywords( keys );
   vesselbase::VesselOptions dar( da, keys );
@@ -63,6 +68,35 @@ void ActionWithGrid::createGrid( const std::string& type, const std::string& inp
   } 
 }
 
+void ActionWithGrid::turnOnDerivatives(){
+  needsDerivatives(); ActionWithValue::turnOnDerivatives(); 
+  if( getStride()==1 ) setStride(0);
+  else if( getStride()!=0 ) error("conflicting instructions for grid - stride was set but must be evaluated on every step for derivatives - remove STRIDE keyword");
+  if( clearstride>1 ) error("conflicting instructions for grid - CLEAR was set but grid must be reset on every step for derivatives - remove CLEAR keyword" ); 
+  if( weights.size()>0 ) error("conflicting instructions for grid - LOGWEIGHTS was set but weights are not considered when derivatives of grid are evaluated - remove LOGWEIGHTS keyword"); 
+}
+
+void ActionWithGrid::calculate(){
+  // Do nothing if derivatives are not required
+  if( doNotCalculateDerivatives() ) return;
+  // Clear on every step
+  if( mygrid ) clearAverage();
+  // Should not be any reweighting so just set these accordingly
+  lweight=0; cweight=1.0;
+  // Prepare to do the averaging
+  prepareForAveraging();
+  // Run all the tasks (if required
+  if( useRunAllTasks ) runAllTasks();
+  // This the averaging if it is not done using task list
+  else performOperations( true );
+  // Update the norm
+  if( mygrid ) mygrid->setNorm( cweight );
+  // Finish the averaging
+  finishAveraging();
+  // And reset for next step
+  if( mygrid ) mygrid->reset();
+}
+
 void ActionWithGrid::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
   // Set the weight of this point
   myvals.setValue( 0, cweight ); compute( current, myvals );
diff --git a/src/gridtools/ActionWithGrid.h b/src/gridtools/ActionWithGrid.h
index b8ba6d2944273bf7a2e8f86d55e8b1cf86ad6d14..f87c5e6e6172298ebc951910212bbc1feda9fac5 100644
--- a/src/gridtools/ActionWithGrid.h
+++ b/src/gridtools/ActionWithGrid.h
@@ -44,6 +44,8 @@ protected:
 public:
   static void registerKeywords( Keywords& keys );
   explicit ActionWithGrid( const ActionOptions& ); 
+  virtual void turnOnDerivatives();
+  void calculate();
   void performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const ;
   virtual void compute( const unsigned& current, MultiValue& myvals ) const = 0;
 };
diff --git a/src/gridtools/ActionWithInputGrid.cpp b/src/gridtools/ActionWithInputGrid.cpp
index 5cb82f3e7e05dc9f714189e15e8f33eb213d3026..e409d9662bec7b510cf9d5b332a06569c9ea8e4e 100644
--- a/src/gridtools/ActionWithInputGrid.cpp
+++ b/src/gridtools/ActionWithInputGrid.cpp
@@ -59,7 +59,7 @@ ingrid(NULL)
 }
 
 void ActionWithInputGrid::clearAverage(){
-  mygrid->setBounds( ingrid->getMin(), ingrid->getMax(), mygrid->getNbin(), mygrid->getGridSpacing() );
+  if( mygrid->getType()=="flat" ) mygrid->setBounds( ingrid->getMin(), ingrid->getMax(), mygrid->getNbin(), mygrid->getGridSpacing() );
   ActionWithAveraging::clearAverage();
 }
 
diff --git a/src/gridtools/ActionWithInputGrid.h b/src/gridtools/ActionWithInputGrid.h
index ea5ae67b632fbd4365894fe20b439e5f13560a7b..0799f4de69b7a15d26ae11fbf0991d067ec4993e 100644
--- a/src/gridtools/ActionWithInputGrid.h
+++ b/src/gridtools/ActionWithInputGrid.h
@@ -44,6 +44,7 @@ public:
   virtual void prepareForAveraging();
   virtual bool checkAllActive() const { return true; }
   virtual void performOperations( const bool& from_update );
+  virtual void apply(){};
 };
 
 inline
diff --git a/src/gridtools/ActionWithIntegral.cpp b/src/gridtools/ActionWithIntegral.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..addfb46db40fb397d294b35dd1b456ef66387fc8
--- /dev/null
+++ b/src/gridtools/ActionWithIntegral.cpp
@@ -0,0 +1,62 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "ActionWithIntegral.h"
+
+namespace PLMD {
+namespace gridtools {
+
+void ActionWithIntegral::registerKeywords( Keywords& keys ){
+  ActionWithInputGrid::registerKeywords( keys );
+  keys.remove("KERNEL"); keys.remove("BANDWIDTH"); 
+  keys.remove("CLEAR"); keys.add("compulsory","CLEAR","1","the frequency with which to clear all the accumulated data.");
+}
+
+ActionWithIntegral::ActionWithIntegral(const ActionOptions&ao):
+Action(ao),
+ActionWithInputGrid(ao)
+{
+  plumed_assert( ingrid->getNumberOfComponents()==1 ); 
+  // Retrieve the volume of the grid (for integration)
+  volume = ingrid->getCellVolume();
+  // Create something that is going to calculate the sum of all the values 
+  // at the various grid points - this is going to be the integral
+  std::string fake_input; addVessel( "SUM", fake_input, -1 ); readVesselKeywords();
+  // Now create task list - number of tasks is equal to the number of grid points
+  // as we have to evaluate the function at each grid points
+  for(unsigned i=0;i<ingrid->getNumberOfPoints();++i) addTaskToList(i);
+  // And activate all tasks
+  deactivateAllTasks(); 
+  for(unsigned i=0;i<ingrid->getNumberOfPoints();++i) taskFlags[i]=1;
+  lockContributors();
+}
+
+void ActionWithIntegral::turnOnDerivatives(){
+  ActionWithGrid::turnOnDerivatives();
+  forcesToApply.resize( ingrid->getNumberOfPoints() );
+}
+
+void ActionWithIntegral::apply(){
+  if( getForcesFromVessels( forcesToApply ) ) ingrid->setForce( forcesToApply );
+}
+
+}
+}
diff --git a/src/gridtools/ActionWithIntegral.h b/src/gridtools/ActionWithIntegral.h
new file mode 100644
index 0000000000000000000000000000000000000000..aa73091637e4fd1774ae6b7ddca30902199b8520
--- /dev/null
+++ b/src/gridtools/ActionWithIntegral.h
@@ -0,0 +1,60 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+  
+   See http://www.plumed.org for more information.
+  
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+  
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+  
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_gridtools_ActionWithIntegral_h
+#define __PLUMED_gridtools_ActionWithIntegral_h
+
+#include "ActionWithInputGrid.h"
+
+namespace PLMD {
+namespace gridtools {
+
+class ActionWithIntegral : public ActionWithInputGrid {
+private:
+  double volume;
+  std::vector<double> forcesToApply;
+protected:
+/// Get the volume of a grid box
+  double getVolume() const ;
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit ActionWithIntegral(const ActionOptions&ao);
+  unsigned getNumberOfDerivatives();
+  void turnOnDerivatives();
+/// Unless I am mistaken an integral should never be a periodic function
+  bool isPeriodic(){ return false; }
+  void apply();
+};
+
+inline
+double ActionWithIntegral::getVolume() const {
+  return volume;
+}
+
+inline
+unsigned ActionWithIntegral::getNumberOfDerivatives(){
+  return ingrid->getNumberOfPoints();
+}
+
+}
+}
+#endif
+
diff --git a/src/gridtools/AverageOnGrid.h b/src/gridtools/AverageOnGrid.h
index 77638f5a72f8c11473f5c8e70d0410fbb609bf36..8b224bf056aacb22b460464eeadc84dbf1d2f688 100644
--- a/src/gridtools/AverageOnGrid.h
+++ b/src/gridtools/AverageOnGrid.h
@@ -32,8 +32,10 @@ public:
   static void registerKeywords( Keywords& keys );
   explicit AverageOnGrid( const vesselbase::VesselOptions& da );
   void accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const ;
+  void accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const { plumed_error(); }
   double getGridElement( const unsigned& ipoint, const unsigned& jelement ) const ;
   unsigned getNumberOfComponents() const ;
+  void getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces ){ plumed_error(); }
 };
 
 inline
diff --git a/src/gridtools/ContourFindingBase.cpp b/src/gridtools/ContourFindingBase.cpp
index 0ce55ccc1172cbe8758531980896c4ff5776709c..cb6d374f5df34833f1298e6fef2b7141dad5e1c9 100644
--- a/src/gridtools/ContourFindingBase.cpp
+++ b/src/gridtools/ContourFindingBase.cpp
@@ -20,9 +20,6 @@
    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
 #include "ContourFindingBase.h"
-#include "vesselbase/StoreDataVessel.h"
-#include "core/PlumedMain.h"
-#include "core/Atoms.h"
 
 namespace PLMD {
 namespace gridtools {
@@ -30,68 +27,17 @@ namespace gridtools {
 void ContourFindingBase::registerKeywords( Keywords& keys ){
   ActionWithInputGrid::registerKeywords( keys );
   keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
-  keys.add("compulsory","FILE","file on which to output coordinates");
-  keys.add("compulsory","UNITS","PLUMED","the units in which to print out the coordinates. PLUMED means internal PLUMED units");
-  keys.add("optional", "PRECISION","The number of digits in trajectory file");
   keys.remove("KERNEL"); keys.remove("BANDWIDTH");
 }
 
 ContourFindingBase::ContourFindingBase(const ActionOptions&ao):
 Action(ao),
 ActionWithInputGrid(ao),
-mymin(this),
-mydata(NULL)
+mymin(this)
 {
   if( ingrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
   parse("CONTOUR",contour); 
   log.printf("  calculating dividing surface along which function equals %f \n", contour);
-
-  if( keywords.exists("FILE") ){
-      std::string file; parse("FILE",file);
-      if(file.length()==0 && keywords.style("FILE","compulsory") ) error("name out output file was not specified");
-      else if( file.length()>0 ){
-         std::string type=Tools::extension(file);
-         log<<"  file name "<<file<<"\n";
-         if(type!="xyz") error("can only print xyz file type with contour finding");
-
-         fmt_xyz="%f";
-         std::string precision; parse("PRECISION",precision);
-         if(precision.length()>0){
-           int p; Tools::convert(precision,p);
-           log<<"  with precision "<<p<<"\n";
-           std::string a,b;
-           Tools::convert(p+5,a);
-           Tools::convert(p,b);
-           fmt_xyz="%"+a+"."+b+"f";
-         }
-
-         std::string unitname; parse("UNITS",unitname);
-         if(unitname!="PLUMED"){
-           Units myunit; myunit.setLength(unitname);
-           lenunit=plumed.getAtoms().getUnits().getLength()/myunit.getLength();
-         }
-         else lenunit=1.0; 
-
-         of.link(*this); of.open(file); 
-
-         // Now create a store data vessel to hold the points
-         mydata=buildDataStashes( NULL );
-      }
-  }
-}
-
-void ContourFindingBase::finishAveraging(){
-  // And this looks after the output
-  if( mydata ){
-      std::vector<double> point( 1 + ingrid->getDimension() );
-      of.printf("%u\n",mydata->getNumberOfStoredValues());  
-      of.printf("Points found on isocontour\n");
-      for(unsigned i=0;i<mydata->getNumberOfStoredValues();++i){
-          mydata->retrieveSequentialValue( i, false, point ); of.printf("X");
-          for(unsigned j=0;j<ingrid->getDimension();++j) of.printf( (" " + fmt_xyz).c_str(), lenunit*point[1+j] );
-          of.printf("\n");
-      }   
-  }
 }
 
 }
diff --git a/src/gridtools/ContourFindingBase.h b/src/gridtools/ContourFindingBase.h
index 57611ba2ef1913dfd8bad496b42b4957af8c3b13..ec6c1eee9569c59440ba5cc33fe9a148aa85043b 100644
--- a/src/gridtools/ContourFindingBase.h
+++ b/src/gridtools/ContourFindingBase.h
@@ -30,14 +30,8 @@ namespace gridtools {
 
 class ContourFindingBase : public ActionWithInputGrid {
 private:
-/// Stuff for output 
-  OFile of;
-  double lenunit;
-  std::string fmt_xyz;
 /// This is the object that does the root finding
   RootFindingBase<ContourFindingBase> mymin;
-/// The data is stored in a grid
-  vesselbase::StoreDataVessel* mydata;
 protected:
 /// Where you would like to find the contour
   double contour;
@@ -52,10 +46,6 @@ public:
   unsigned getNumberOfDerivatives(){ return 0; }
 /// This is not periodic
   bool isPeriodic(){ return false; }
-/// Number of quantities is the number of points in each point on the grid
-  virtual unsigned getNumberOfQuantities() const { return 1 + ingrid->getDimension(); }
-/// This does output if needs be
-  void finishAveraging();
 };
 
 inline
diff --git a/src/gridtools/DumpCube.cpp b/src/gridtools/DumpCube.cpp
index 5e94ff832de57f4004d731fc5899ab97e3cbe619..c9c27c68a586c2d540ea035626685dba5c86847f 100644
--- a/src/gridtools/DumpCube.cpp
+++ b/src/gridtools/DumpCube.cpp
@@ -56,6 +56,7 @@ Action(ao),
 GridPrintingBase(ao)
 {
   fmt = fmt + " ";
+  if( ingrid->getType()!="flat" ) error("cannot dump grid of type " + ingrid->getType() + " using DUMPCUBE");
   if( ingrid->getDimension()!=3 ) error("cannot print cube file if grid does not contain three dimensional data");
 
   if( ingrid->getNumberOfComponents()==1 ){
diff --git a/src/gridtools/DumpGrid.cpp b/src/gridtools/DumpGrid.cpp
index 26502031dc1c0497dbe7f05e3337b05c45739da2..ac5ef71bb30b8e57e0d48d14b5f1130327f11c8f 100644
--- a/src/gridtools/DumpGrid.cpp
+++ b/src/gridtools/DumpGrid.cpp
@@ -52,6 +52,7 @@ DumpGrid::DumpGrid(const ActionOptions&ao):
 Action(ao),
 GridPrintingBase(ao)
 {
+  if( ingrid->getType()!="flat" ) error("cannot dump grid of type " + ingrid->getType() + " using DUMPGRID");
   fmt = " " + fmt; checkRead();
 }
 
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index 45d3d7416a6b45c6dbd9a7746f73354a4697cc2c..482c9060aacd2fee8a36624db1c546a7f9218460 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -20,7 +20,10 @@
    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
 #include "core/ActionRegister.h"
+#include "vesselbase/StoreDataVessel.h"
 #include "ContourFindingBase.h"
+#include "core/PlumedMain.h"
+#include "core/Atoms.h"
 
 //+PLUMEDOC GRIDANALYSIS FIND_CONTOUR
 /*
@@ -38,12 +41,19 @@ class FindContour : public ContourFindingBase {
 private:
   bool firsttime;
   unsigned gbuffer;
+/// Stuff for output 
+  OFile of;
+  double lenunit;
+  std::string fmt_xyz;
+/// The data is stored in a grid
+  vesselbase::StoreDataVessel* mydata;
 public:
   static void registerKeywords( Keywords& keys );
   explicit FindContour(const ActionOptions&ao);
   bool checkAllActive() const { return gbuffer==0; }
   void prepareForAveraging();
   bool isPeriodic(){ return false; }
+  unsigned getNumberOfQuantities() const { return 1 + ingrid->getDimension(); }
   void compute( const unsigned& current, MultiValue& myvals ) const ;
   void finishAveraging();
 };
@@ -54,6 +64,9 @@ void FindContour::registerKeywords( Keywords& keys ){
   ContourFindingBase::registerKeywords( keys );
 // We want a better way of doing this bit
   keys.add("compulsory","BUFFER","0","number of buffer grid points around location where grid was found on last step.  If this is zero the full grid is calculated on each step");
+  keys.add("compulsory","FILE","file on which to output coordinates");
+  keys.add("compulsory","UNITS","PLUMED","the units in which to print out the coordinates. PLUMED means internal PLUMED units");
+  keys.add("optional", "PRECISION","The number of digits in trajectory file");
 }
 
 FindContour::FindContour(const ActionOptions&ao):
@@ -64,7 +77,31 @@ firsttime(true)
 
   parse("BUFFER",gbuffer);
   if( gbuffer>0 ) log.printf("  after first step a subset of only %u grid points around where the countour was found will be checked\n",gbuffer);
-  checkRead();
+
+  std::string file; parse("FILE",file);
+  if( file.length()==0 ) error("name out output file was not specified");
+  std::string type=Tools::extension(file);
+  log<<"  file name "<<file<<"\n";
+  if(type!="xyz") error("can only print xyz file type with contour finding"); 
+
+  fmt_xyz="%f";
+  std::string precision; parse("PRECISION",precision);
+  if(precision.length()>0){
+     int p; Tools::convert(precision,p);
+     log<<"  with precision "<<p<<"\n";
+     std::string a,b;
+     Tools::convert(p+5,a);
+     Tools::convert(p,b);
+     fmt_xyz="%"+a+"."+b+"f";
+  }
+  std::string unitname; parse("UNITS",unitname);
+  if(unitname!="PLUMED"){
+    Units myunit; myunit.setLength(unitname);
+    lenunit=plumed.getAtoms().getUnits().getLength()/myunit.getLength();
+  }
+  else lenunit=1.0;
+  of.link(*this); of.open(file);
+  checkRead(); mydata=buildDataStashes( NULL );
 }
 
 void FindContour::prepareForAveraging(){
@@ -127,7 +164,6 @@ void FindContour::compute( const unsigned& current, MultiValue& myvals ) const {
 }
 
 void FindContour::finishAveraging(){
-  ContourFindingBase::finishAveraging();
   // And update the list of active grid points
   if( gbuffer>0 ){
       std::vector<unsigned> neighbours; unsigned num_neighbours;
@@ -145,6 +181,14 @@ void FindContour::finishAveraging(){
       }
       ingrid->activateThesePoints( active );
   }
+  std::vector<double> point( 1 + ingrid->getDimension() );
+  of.printf("%u\n",mydata->getNumberOfStoredValues());
+  of.printf("Points found on isocontour\n");
+  for(unsigned i=0;i<mydata->getNumberOfStoredValues();++i){
+      mydata->retrieveSequentialValue( i, false, point ); of.printf("X");
+      for(unsigned j=0;j<ingrid->getDimension();++j) of.printf( (" " + fmt_xyz).c_str(), lenunit*point[1+j] );
+      of.printf("\n");
+  }
 }
 
 }
diff --git a/src/gridtools/FindContourSurface.cpp b/src/gridtools/FindContourSurface.cpp
index 07f9a42ccf3f5fd7b15812ddfee0ec2777067d8a..7b3fe4755b0163ea8aad9d346a6ba51be9d42129 100644
--- a/src/gridtools/FindContourSurface.cpp
+++ b/src/gridtools/FindContourSurface.cpp
@@ -59,7 +59,6 @@ void FindContourSurface::registerKeywords( Keywords& keys ){
   ContourFindingBase::registerKeywords( keys );
   keys.add("compulsory","SEARCHDIR","In which directions do you wish to search for the contour.");
   keys.add("compulsory","BUFFER","0","number of buffer grid points around location where grid was found on last step.  If this is zero the full grid is calculated on each step");
-  keys.remove("FILE"); keys.remove("UNITS"); keys.remove("PRECISION");
 }
 
 FindContourSurface::FindContourSurface(const ActionOptions&ao):
diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp
index ab494a748c0217ad2d8e5ae08d595a3cb563dac8..d9e3d4db53b27f973569e954856565158e9d96d7 100644
--- a/src/gridtools/FindSphericalContour.cpp
+++ b/src/gridtools/FindSphericalContour.cpp
@@ -37,13 +37,12 @@ namespace gridtools {
 
 class FindSphericalContour : public ContourFindingBase {
 private:
-  int rnd;
   unsigned nbins;
-  double offset, increment;
   double min, max;
 public:
   static void registerKeywords( Keywords& keys );
   explicit FindSphericalContour(const ActionOptions&ao);
+  unsigned getNumberOfQuantities() const { return 2; }
   void compute( const unsigned& current, MultiValue& myvals ) const ;
 };
 
@@ -55,7 +54,6 @@ void FindSphericalContour::registerKeywords( Keywords& keys ){
   keys.add("compulsory","INNER_RADIUS","the minimum radius on which to look for the contour");
   keys.add("compulsory","OUTER_RADIUS","the outer radius on which to look for the contour");
   keys.add("compulsory","NBINS","1","the number of discrete sections in which to divide the distance between the inner and outer radius when searching for a contour");
-  keys.remove("CLEAR");
 }
 
 FindSphericalContour::FindSphericalContour(const ActionOptions&ao):
@@ -70,9 +68,9 @@ ContourFindingBase(ao)
   log.printf("  expecting to find dividing surface at radii between %f and %f \n",min,max);
   log.printf("  looking for contour in windows of length %f \n", (max-min)/nbins);
   // Set this here so the same set of grid points are used on every turn
-  Random random; rnd = std::floor( npoints*random.RandU01() );
-  offset = 2 / static_cast<double>( npoints );
-  increment = pi*( 3 - sqrt(5) );
+  std::string vstring = "TYPE=fibonacci COMPONENTS=" + getLabel() + " COORDINATES=x,y,z PBC=F,F,F";
+  createGrid( "grid", vstring ); mygrid->setNoDerivatives();
+  setAveragingAction( mygrid, true ); mygrid->setupFibonacciGrid( npoints );
 
   checkRead();
   // Create a task list
@@ -85,19 +83,9 @@ ContourFindingBase(ao)
 void FindSphericalContour::compute( const unsigned& current, MultiValue& myvals ) const {
   // Generate contour point on inner sphere
   std::vector<double> contour_point(3), direction(3), der(3), tmp(3);
-  contour_point[1] = ((current*offset) - 1) + (offset/2);
-  double r = sqrt( 1 - pow(contour_point[1],2) );
-  double phi = ((current + rnd)%getFullNumberOfTasks())*increment;
-  contour_point[0] = r*cos(phi);
-  contour_point[2] = r*sin(phi);
-
-  // normalize direction vector 
-  double norm=0;
-  for(unsigned j=0;j<3;++j) norm+=contour_point[j]*contour_point[j];
-  norm = sqrt( norm );
-  for(unsigned j=0;j<3;++j) direction[j] = contour_point[j] / norm;
- 
-  // Now set up direction as vector from inner sphere to outer sphere
+  // Retrieve this contour point from grid
+  mygrid->getGridPointCoordinates( current, direction );
+  // Now setup contour point on inner sphere
   for(unsigned j=0;j<3;++j){
      contour_point[j] = min*direction[j];
      direction[j] = (max-min)*direction[j] / static_cast<double>(nbins);
@@ -109,8 +97,8 @@ void FindSphericalContour::compute( const unsigned& current, MultiValue& myvals
      double val2 = getDifferenceFromContour( tmp, der ); 
      if( val1*val2<0 ){
          findContour( direction, contour_point );
-         for(unsigned j=0;j<3;++j) myvals.setValue( 1+j, contour_point[j] );
-         found=true; break;
+         double norm=0; for(unsigned j=0;j<3;++j) norm += contour_point[j]*contour_point[j];
+         myvals.setValue( 1, sqrt(norm) ); found=true; break;
      }   
      for(unsigned j=0;j<3;++j) contour_point[j] = tmp[j]; 
   } 
diff --git a/src/gridtools/GridPrintingBase.cpp b/src/gridtools/GridPrintingBase.cpp
index 886830345bb2a753cfcc6a564ac2d9802f57a619..90bf949735dda0d72f7545abc3c4ff5fa6918ff2 100644
--- a/src/gridtools/GridPrintingBase.cpp
+++ b/src/gridtools/GridPrintingBase.cpp
@@ -52,9 +52,14 @@ fmt("%f")
   }
   if( !ingrid ) error("input action does not calculate a grid");
 
-  parse("FMT",fmt); parse("FILE",filename); 
+  parse("FILE",filename); 
   if(filename.length()==0) error("name out output file was not specified");
-  log.printf("  outputting grid calculated by action %s to file named %s with format %s \n",mves->getLabel().c_str(),filename.c_str(), fmt.c_str() );
+  log.printf("  outputting grid calculated by action %s to file named %s",mves->getLabel().c_str(), filename.c_str() );
+  if( keywords.exists("FMT") ){
+      parse("FMT",fmt); log.printf(" with format %s \n", fmt.c_str() ); 
+  } else {
+      log.printf("\n");
+  }
 }
 
 void GridPrintingBase::update(){
diff --git a/src/gridtools/GridToXYZ.cpp b/src/gridtools/GridToXYZ.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..214e33903d7e1064afa7661ee2a8af35f265c4f3
--- /dev/null
+++ b/src/gridtools/GridToXYZ.cpp
@@ -0,0 +1,109 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2015,2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "GridPrintingBase.h"
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "tools/OFile.h"
+#include "core/Atoms.h"
+
+namespace PLMD {
+namespace gridtools {
+
+//+PLUMEDOC GRIDANALYSIS GRID_TO_XYZ
+/*
+Output the function on the grid to an xyz file
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+class GridToXYZ : public GridPrintingBase {
+private:
+  double lenunit;
+  unsigned mycomp;
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit GridToXYZ(const ActionOptions&ao); 
+  void printGrid( OFile& ofile ) const ;
+};
+
+PLUMED_REGISTER_ACTION(GridToXYZ,"GRID_TO_XYZ")
+
+void GridToXYZ::registerKeywords( Keywords& keys ){
+  GridPrintingBase::registerKeywords( keys );
+  keys.add("optional","COMPONENT","if your input is a vector field use this to specifiy the component of the input vector field for which you wish to output");
+  keys.add("compulsory","UNITS","PLUMED","the units in which to print out the coordinates. PLUMED means internal PLUMED units");
+  keys.add("optional", "PRECISION","The number of digits in trajectory file");
+  keys.remove("FMT");
+}
+
+GridToXYZ::GridToXYZ(const ActionOptions&ao):
+Action(ao),
+GridPrintingBase(ao)
+{
+  if( ingrid->getDimension()!=3 ) error("cannot print grid xyz file if grid does not contain three dimensional data");
+  fmt = " " + fmt; 
+
+  if( ingrid->getNumberOfComponents()==1 ){
+     mycomp=0;
+  } else {
+     int tcomp=-1; parse("COMPONENT",tcomp);
+     if( tcomp<0 ) error("component of vector field was not specified - use COMPONENT keyword");
+     mycomp=tcomp*(1+ingrid->getDimension()); if( ingrid->noDerivatives() ) mycomp=tcomp;
+     log.printf("  using %dth component of grid \n",tcomp );
+  }
+  fmt="%f";
+  std::string precision; parse("PRECISION",precision);
+  if(precision.length()>0){
+     int p; Tools::convert(precision,p);
+     log<<"  with precision "<<p<<"\n";
+     std::string a,b;
+     Tools::convert(p+5,a);
+     Tools::convert(p,b);
+     fmt="%"+a+"."+b+"f";
+  }
+  std::string unitname; parse("UNITS",unitname);
+  if(unitname!="PLUMED"){
+    Units myunit; myunit.setLength(unitname);
+    lenunit=plumed.getAtoms().getUnits().getLength()/myunit.getLength();
+  }
+  else lenunit=1.0;
+  checkRead();
+}
+
+void GridToXYZ::printGrid( OFile& ofile ) const {
+  std::vector<double> point( 3 ); double val;
+  ofile.printf("%u\n",ingrid->getNumberOfPoints());
+  ofile.printf("Grid converted to xyz file \n");
+  for(unsigned i=0;i<ingrid->getNumberOfPoints();++i){
+      ingrid->getGridPointCoordinates( i, point );
+      ofile.printf("X"); double val=ingrid->getGridElement( i, 0 );
+      if( ingrid->getType()=="flat" ) val=1.0;
+      else val=ingrid->getGridElement( i, 0 );
+      for(unsigned j=0;j<3;++j){ ofile.printf( (" " + fmt).c_str(), val*lenunit*point[j] ); }
+      ofile.printf("\n");
+  }
+}
+
+}
+}
diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp
index 750b06c8e7767136e53a4c6b13432ee32c873111..a6f413cfbe9ad0d0b0aee3061bd7a1d9c14b3601 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -21,6 +21,7 @@
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
 #include "GridVessel.h"
 #include "vesselbase/ActionWithVessel.h"
+#include "tools/Random.h"
 #include "tools/Tools.h"
 
 namespace PLMD {
@@ -28,6 +29,7 @@ namespace gridtools {
 
 void GridVessel::registerKeywords( Keywords& keys ){
   AveragingVessel::registerKeywords( keys );
+  keys.add("compulsory","TYPE","flat","how the grid points are being generated");
   keys.add("compulsory","COMPONENTS","the names of the components in the vector");
   keys.add("compulsory","COORDINATES","the names of the coordinates of the grid");
   keys.add("compulsory","PBC","is the grid periodic in each direction or not");
@@ -38,15 +40,23 @@ AveragingVessel(da),
 bounds_set(false),
 cube_units(1.0),
 noderiv(false),
-npoints(0)
+npoints(0),
+wasforced(false)
 {
+  std::string geom; parse("TYPE",geom);
+  if( geom=="flat" ) gtype=flat;
+  else if( geom=="fibonacci" ) gtype=fibonacci;
+  else plumed_merror( geom + " is invalid geometry type");
   std::vector<std::string> compnames; parseVector("COMPONENTS",compnames);
   std::vector<std::string> coordnames; parseVector("COORDINATES",coordnames);
-  dimension=coordnames.size();
-  std::vector<std::string> spbc( dimension ); parseVector("PBC",spbc); 
-  str_min.resize( dimension);  str_max.resize( dimension ); stride.resize( dimension ); 
-  max.resize( dimension ); dx.resize( dimension ); nbin.resize( dimension ); min.resize( dimension );
- 
+  if( gtype==flat ){
+      dimension=coordnames.size();
+      str_min.resize( dimension);  str_max.resize( dimension ); stride.resize( dimension ); 
+      max.resize( dimension ); dx.resize( dimension ); nbin.resize( dimension ); min.resize( dimension ); 
+  } else if( gtype==fibonacci ){
+      if( coordnames.size()!=3 ) error("cannot generate fibonacci grid points on surface of sphere if not 3 input coordinates");
+      dimension=3; 
+  }
 
   unsigned n=0; nper=compnames.size()*( 1 + coordnames.size() );
   arg_names.resize( coordnames.size() + compnames.size()*( 1 + coordnames.size() ) );
@@ -55,10 +65,10 @@ npoints(0)
       arg_names[n]=compnames[i]; n++;
       for(unsigned j=0;j<coordnames.size();++j){ arg_names[n] = "d" + compnames[i] + "_" + coordnames[j]; n++; }
   }
-
-  pbc.resize( dimension ); 
+  pbc.resize( dimension );
+  std::vector<std::string> spbc( dimension ); parseVector("PBC",spbc);
   for(unsigned i=0;i<dimension;++i){
-      if( spbc[i]=="F" ) pbc[i]=false;   
+      if( spbc[i]=="F" ) pbc[i]=false;
       else if( spbc[i]=="T" ) pbc[i]=true;
       else plumed_error();
   }
@@ -77,7 +87,7 @@ void GridVessel::setNoDerivatives(){
 void GridVessel::setBounds( const std::vector<std::string>& smin, const std::vector<std::string>& smax,
                             const std::vector<unsigned>& binsin, const std::vector<double>& spacing ){
   plumed_dbg_assert( smin.size()==dimension && smax.size()==dimension );
-  plumed_assert( (spacing.size()==dimension || binsin.size()==dimension) );
+  plumed_assert( gtype==flat && (spacing.size()==dimension || binsin.size()==dimension) );
 
   npoints=1; bounds_set=true;
   for(unsigned i=0;i<dimension;++i){
@@ -100,32 +110,47 @@ void GridVessel::setBounds( const std::vector<std::string>& smin, const std::vec
   resize();  // Always resize after setting new bounds as grid size may have have changed 
 } 
 
+void GridVessel::setupFibonacciGrid( const unsigned& np ){
+  bounds_set=true;
+  npoints = np; fib_increment = pi*( 3 - sqrt(5) );
+  fib_offset = 2 / static_cast<double>( npoints ); 
+  Random random; fib_rnd = std::floor( npoints*random.RandU01() );
+  resize();
+}
+
 std::string GridVessel::description(){
   if( !bounds_set ) return "";
  
-  std::string des="grid of "; std::string num;
-  for(unsigned i=0;i<dimension-1;++i){
-      Tools::convert( nbin[i], num );
-      des += num + " X ";
+  std::string des;
+  if( gtype==flat ){
+      des="grid of "; std::string num;
+      for(unsigned i=0;i<dimension-1;++i){
+          Tools::convert( nbin[i], num );
+          des += num + " X ";
+      }
+      Tools::convert( nbin[dimension-1], num );
+      des += num + " equally spaced points between (";
+      for(unsigned i=0;i<dimension-1;++i) des += str_min[i] + ",";
+      Tools::convert( nbin[dimension-1], num );
+      des += str_min[dimension-1] + ") and (";
+      for(unsigned i=0;i<dimension-1;++i) des += str_max[i] + ",";
+      des += str_max[dimension-1] + ")";
+  } else if( gtype==fibonacci ){
+     std::string num; Tools::convert( npoints, num );
+     des += "fibonacci grid of " + num + " points on spherical surface"; 
   }
-  Tools::convert( nbin[dimension-1], num );
-  des += num + " equally spaced points between (";
-  for(unsigned i=0;i<dimension-1;++i) des += str_min[i] + ",";
-  Tools::convert( nbin[dimension-1], num );
-  des += str_min[dimension-1] + ") and (";
-  for(unsigned i=0;i<dimension-1;++i) des += str_max[i] + ",";
-  des += str_max[dimension-1] + ")";
   return des;
 }
 
 void GridVessel::resize(){
   plumed_massert( nper>0, "Number of datapoints at each grid point has not been set");
-  resizeBuffer( getNumberOfBufferPoints()*nper ); setDataSize( npoints*nper ); 
+  resizeBuffer( getNumberOfBufferPoints()*nper + 1 + 2*getAction()->getNumberOfDerivatives() ); 
+  setDataSize( npoints*nper ); forces.resize( npoints );
   if( active.size()!=npoints) active.resize( npoints, true );
 }
 
 unsigned GridVessel::getIndex( const std::vector<unsigned>& indices ) const {
-  plumed_dbg_assert( bounds_set && indices.size()==dimension );
+  plumed_dbg_assert( gtype==flat && bounds_set && indices.size()==dimension );
   // indices are flattended using a column-major order
   unsigned index=indices[dimension-1];
   for(unsigned i=dimension-1;i>0;--i){
@@ -135,7 +160,7 @@ unsigned GridVessel::getIndex( const std::vector<unsigned>& indices ) const {
 }
 
 void GridVessel::getIndices( const std::vector<double>& point, std::vector<unsigned>& indices ) const { 
-  plumed_dbg_assert( bounds_set && point.size()==dimension && indices.size()==dimension );
+  plumed_dbg_assert( gtype==flat && bounds_set && point.size()==dimension && indices.size()==dimension );
   for(unsigned i=0;i<dimension;++i){
       indices[i]=std::floor( (point[i] - min[i])/dx[i] );
       if( pbc[i] ) indices[i]=indices[i]%nbin[i];
@@ -143,14 +168,13 @@ void GridVessel::getIndices( const std::vector<double>& point, std::vector<unsig
 }
 
 unsigned GridVessel::getIndex( const std::vector<double>& point ) const {
-  plumed_dbg_assert( bounds_set && point.size()==dimension );
+  plumed_dbg_assert( gtype==flat && bounds_set && point.size()==dimension );
   std::vector<unsigned> indices(dimension); getIndices( point, indices );
   return getIndex( indices );
 }
 
 void GridVessel::convertIndexToIndices( const unsigned& index, const std::vector<unsigned>& nnbin, std::vector<unsigned>& indices ) const {
- unsigned kk=index;
- indices[0]=index%nnbin[0];
+ plumed_dbg_assert( gtype==flat ); unsigned kk=index; indices[0]=index%nnbin[0];
  for(unsigned i=1;i<dimension-1;++i){
     kk=(kk-indices[i-1])/nnbin[i-1];
     indices[i]=kk%nnbin[i];
@@ -162,17 +186,30 @@ void GridVessel::convertIndexToIndices( const unsigned& index, const std::vector
 }
 
 void GridVessel::getIndices( const unsigned& index, std::vector<unsigned>& indices ) const {
- convertIndexToIndices( index, nbin, indices );
+ plumed_dbg_assert( gtype==flat ); convertIndexToIndices( index, nbin, indices );
 }
 
 void GridVessel::getGridPointCoordinates( const unsigned& ipoint , std::vector<double>& x ) const {
-  plumed_dbg_assert( x.size()==dimension && ipoint<npoints );
-  std::vector<unsigned> tindices( dimension ); getIndices( ipoint, tindices ); 
-  for(unsigned i=0;i<dimension;++i) x[i] = min[i] + dx[i]*tindices[i];
+  plumed_dbg_assert( bounds_set && x.size()==dimension && ipoint<npoints );
+  if( gtype==flat ){
+      std::vector<unsigned> tindices( dimension ); getIndices( ipoint, tindices ); 
+      for(unsigned i=0;i<dimension;++i) x[i] = min[i] + dx[i]*tindices[i];
+  } else if( gtype==fibonacci ){
+      x[1] = ((ipoint*fib_offset) - 1) + (fib_offset/2);
+      double r = sqrt( 1 -x[1]*x[1] );
+      double phi = ((ipoint+fib_rnd)%npoints)*fib_increment;
+      x[0] = r*cos(phi); x[2] = r*sin(phi);
+      double norm=0; 
+      for(unsigned j=0;j<3;++j) norm+=x[j]*x[j]; 
+      norm = sqrt(norm);
+      for(unsigned j=0;j<3;++j) x[j] = x[j] / norm;
+  } else {
+      plumed_error();
+  }
 }
 
 void GridVessel::getSplineNeighbors( const unsigned& mybox, std::vector<unsigned>& mysneigh ) const {
-  mysneigh.resize( static_cast<unsigned>(pow(2.,dimension)) );
+  plumed_dbg_assert( gtype==flat ); mysneigh.resize( static_cast<unsigned>(pow(2.,dimension)) );
 
   std::vector<unsigned> tmp_indices( dimension );
   std::vector<unsigned> my_indices( dimension );
@@ -205,6 +242,11 @@ void GridVessel::calculate( const unsigned& current, MultiValue& myvals, std::ve
   for(unsigned i=0;i<nper;++i) buffer[bufstart + nper*current + i] += myvals.get(i+1);
 }
 
+void GridVessel::finish( const std::vector<double>& buffer ){
+  if( wasforced ) getFinalForces( buffer, finalForces );
+  else AveragingVessel::finish( buffer );
+}
+
 double GridVessel::getGridElement( const std::vector<unsigned>& indices, const unsigned& jelement ) const {
   return getGridElement( getIndex( indices ), jelement );
 }
@@ -214,15 +256,15 @@ void GridVessel::setGridElement( const std::vector<unsigned>& indices, const uns
 }
 
 std::vector<std::string> GridVessel::getMin() const {
-  return str_min;
+  plumed_dbg_assert( gtype==flat ); return str_min;
 }
   
 std::vector<std::string> GridVessel::getMax() const {
-  return str_max;
+  plumed_dbg_assert( gtype==flat ); return str_max;
 }
 
 std::vector<unsigned> GridVessel::getNbin() const {
-  plumed_dbg_assert( bounds_set );
+  plumed_dbg_assert( gtype==flat && bounds_set );
   std::vector<unsigned> ngrid( dimension );
   for(unsigned i=0;i<dimension;++i){
       if( !pbc[i] ) ngrid[i]=nbin[i] - 1;
@@ -233,7 +275,7 @@ std::vector<unsigned> GridVessel::getNbin() const {
 
 void GridVessel::getNeighbors( const std::vector<double>& pp, const std::vector<unsigned>& nneigh,
                                unsigned& num_neighbors, std::vector<unsigned>& neighbors ) const {
-  plumed_dbg_assert( bounds_set && nneigh.size()==dimension );
+  plumed_dbg_assert( gtype==flat && bounds_set && nneigh.size()==dimension );
 
   std::vector<unsigned> indices( dimension );
   for(unsigned i=0;i<dimension;++i) indices[i] = std::floor( (pp[i]-min[i])/dx[i] );
@@ -242,7 +284,7 @@ void GridVessel::getNeighbors( const std::vector<double>& pp, const std::vector<
 
 void GridVessel::getNeighbors( const std::vector<unsigned>& indices, const std::vector<unsigned>& nneigh, 
                                unsigned& num_neighbors, std::vector<unsigned>& neighbors ) const {
-  plumed_dbg_assert( bounds_set && nneigh.size()==dimension );
+  plumed_dbg_assert( gtype==flat && bounds_set && nneigh.size()==dimension );
 
   unsigned num_neigh=1; std::vector<unsigned> small_bin( dimension );
   for(unsigned i=0;i<dimension;++i){
@@ -272,28 +314,32 @@ void GridVessel::getNeighbors( const std::vector<unsigned>& indices, const std::
 }
 
 void GridVessel::setCubeUnits( const double& units ){
-  cube_units=units;
+  plumed_dbg_assert( gtype==flat ); cube_units=units;
 }
 
 double GridVessel::getCubeUnits() const {
-  return cube_units;
+  plumed_dbg_assert( gtype==flat ); return cube_units;
 }
 
 std::string GridVessel::getInputString() const {
   std::string mstring="COORDINATES="+arg_names[0];
   for(unsigned i=1;i<dimension;++i) mstring+="," + arg_names[i];
-  mstring += " PBC=";
-  if( pbc[0] ) mstring +="T";
-  else mstring +="F";
-  for(unsigned i=1;i<dimension;++i){
-     if( pbc[i] ) mstring +=",T";
-     else mstring +=",F";
+  if( gtype==flat ){
+      mstring += " TYPE=flat PBC=";
+      if( pbc[0] ) mstring +="T";
+      else mstring +="F";
+      for(unsigned i=1;i<dimension;++i){
+         if( pbc[i] ) mstring +=",T";
+         else mstring +=",F";
+      }
+  } else if( gtype==fibonacci ){
+      mstring += " TYPE=fibonacci";
   }
   return mstring;
 }
 
 double GridVessel::getValueAndDerivatives( const std::vector<double>& x, const unsigned& ind, std::vector<double>& der ) const {
-  plumed_dbg_assert( der.size()==dimension && !noderiv && ind<getNumberOfComponents() );
+  plumed_dbg_assert( gtype==flat && der.size()==dimension && !noderiv && ind<getNumberOfComponents() );
 
   double X,X2,X3,value=0; der.assign(der.size(),0.0);
   std::vector<double> fd(dimension);
@@ -344,6 +390,22 @@ void GridVessel::activateThesePoints( const std::vector<bool>& to_activate ){
   for(unsigned i=0;i<npoints;++i) active[i]=to_activate[i];
 }
 
+void GridVessel::setForce( const std::vector<double>& inforces ){
+  plumed_dbg_assert( inforces.size()==npoints );
+  wasforced=true; for(unsigned i=0;i<npoints;++i) forces[i]=inforces[i];
+}
+
+bool GridVessel::wasForced() const {
+  return wasforced;
+}
+
+bool GridVessel::applyForce( std::vector<double>& fforces ){
+  plumed_dbg_assert( fforces.size()==finalForces.size() ); 
+  if( !wasforced ) return false;
+  for(unsigned i=0;i<finalForces.size();++i) fforces[i]=finalForces[i]; 
+  wasforced=false; return true;
+}
+
 }
 }
 
diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h
index a0aacf47c6090866749bdac0d5d4eb14db760450..2e2c08a2c073b5d02726681553ed9cf73005c2f4 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -34,10 +34,15 @@ class GridVessel : public vesselbase::AveragingVessel {
 friend class ActionWithInputGrid;
 friend class DumpGrid;
 private:
+/// The way that grid points are constructed
+ enum {flat,fibonacci} gtype;
 /// Have the minimum and maximum for the grid been set
  bool bounds_set;
 /// The number of points in the grid
  unsigned npoints;
+/// Stuff for fibonacci grids
+ int fib_rnd;
+ double fib_offset, fib_increment;
 /// Units for Gaussian Cube file
  double cube_units;
 /// This flag is used to check if the user has created a valid input 
@@ -50,7 +55,13 @@ private:
  std::vector<unsigned> nbin;
 /// The grid point that was requested last by getGridPointCoordinates
  unsigned currentGridPoint;
+/// The forces that will be output at the end of the calculation
+ std::vector<double> finalForces;
 protected:
+/// Is forced
+ bool wasforced;
+/// Forces acting on grid elements
+ std::vector<double> forces;
 /// Do we have derivatives
  bool noderiv;
 /// The names of the various columns in the grid file
@@ -77,8 +88,12 @@ public:
  explicit GridVessel( const vesselbase::VesselOptions& );
 /// Remove the derivatives 
  void setNoDerivatives();
+/// Get the type of grid we are using
+ std::string getType() const ;
 /// Set the minimum and maximum of the grid
  virtual void setBounds( const std::vector<std::string>& smin, const std::vector<std::string>& smax, const std::vector<unsigned>& nbins, const std::vector<double>& spacing );
+/// Setup the grid if it is a fibonacci grid on the surface of a sphere
+ void setupFibonacciGrid( const unsigned& np );
 /// Get a description of the grid to output to the log
  std::string description();
 /// Convert an index into indices
@@ -140,6 +155,8 @@ public:
  double getGridExtent( const unsigned& i ) const ;
 /// Copy data from the action into the grid
  virtual void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const ;
+/// Finish the calculation
+ virtual void finish( const std::vector<double>& buffer );
 /// This ensures that Gaussian cube fies are in correct units
  void setCubeUnits( const double& units );
 /// This ensures that Gaussian cube files are in correct units
@@ -154,6 +171,14 @@ public:
  void activateThesePoints( const std::vector<bool>& to_activate );
 /// Is this point active
  bool inactive( const unsigned& ip ) const ;
+/// This retrieves the final force
+ virtual void getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces ){ plumed_error(); }
+/// Apply the forces
+ void setForce( const std::vector<double>& inforces ); 
+/// Was a force added to the grid
+ bool wasForced() const ;
+/// And retrieve the forces
+ bool applyForce( std::vector<double>& fforces );
 };
 
 inline
@@ -168,13 +193,20 @@ unsigned GridVessel::getNumberOfPoints() const {
 
 inline
 const std::vector<double>& GridVessel::getGridSpacing() const {
+  if( gtype==flat ) return dx;
+  plumed_merror("dont understand what spacing means for spherical grids");
   return dx;
 }
 
 inline
 double GridVessel::getCellVolume() const {
-  double myvol=1.0; for(unsigned i=0;i<dimension;++i) myvol *= dx[i];
-  return myvol;
+  if( gtype==flat ){
+      double myvol=1.0; for(unsigned i=0;i<dimension;++i) myvol *= dx[i];
+      return myvol;
+  } else {
+      plumed_merror("cell volume for surface grid not worked out yet"); 
+      return 0.0; 
+  }
 }
 
 inline
@@ -184,6 +216,7 @@ unsigned GridVessel::getDimension() const {
 
 inline
 bool GridVessel::isPeriodic( const unsigned& i ) const {
+  plumed_dbg_assert( gtype==flat );
   return pbc[i];
 }
 
@@ -200,6 +233,7 @@ unsigned GridVessel::getNumberOfComponents() const {
 
 inline
 double GridVessel::getGridExtent( const unsigned& i ) const {
+  plumed_dbg_assert( gtype==flat );
   return max[i] - min[i];
 }
 
@@ -216,6 +250,7 @@ bool GridVessel::inactive( const unsigned& ip ) const {
 
 inline
 const std::vector<unsigned>& GridVessel::getStride() const {
+  plumed_dbg_assert( gtype==flat );
   return stride;
 }
 
@@ -224,6 +259,13 @@ unsigned GridVessel::getNumberOfBufferPoints() const {
   return npoints;
 }
 
+inline
+std::string GridVessel::getType() const {
+  if( gtype==flat ) return "flat";
+  else if( gtype==fibonacci ) return "fibonacci";
+  plumed_error();
+}
+
 }
 }
 #endif
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index b227ef6937502ac810709a61980824d64ab7e0e5..e47c5380f13a7e27f8573ae837ebd747de3a7b5f 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -29,6 +29,7 @@ void HistogramOnGrid::registerKeywords( Keywords& keys ){
   GridVessel::registerKeywords( keys );
   keys.add("compulsory","KERNEL","the type of kernel to use");
   keys.add("compulsory","BANDWIDTH","the bandwidths");
+  keys.add("compulsory","CONCENTRATION","the concentration parameter for Von Mises-Fisher distributions");
 }
 
 HistogramOnGrid::HistogramOnGrid( const vesselbase::VesselOptions& da ):
@@ -38,12 +39,17 @@ addOneKernelAtATime(false),
 bandwidths(dimension),
 discrete(false)
 {
-  parse("KERNEL",kerneltype); 
-  if( kerneltype=="discrete" || kerneltype=="DISCRETE" ){
-      discrete=true; setNoDerivatives();
+  if( getType()=="flat" ){
+      parse("KERNEL",kerneltype); 
+      if( kerneltype=="discrete" || kerneltype=="DISCRETE" ){
+          discrete=true; setNoDerivatives();
+      } else {
+          parseVector("BANDWIDTH",bandwidths);
+      }
   } else {
-      parseVector("BANDWIDTH",bandwidths);
-  }
+      parse("CONCENTRATION",von_misses_concentration);
+      von_misses_norm = von_misses_concentration / ( 4*pi*sinh( von_misses_concentration ) );  
+  } 
 }
 
 bool HistogramOnGrid::noDiscreteKernels() const {
@@ -61,18 +67,24 @@ void HistogramOnGrid::setBounds( const std::vector<std::string>& smin, const std
           if( pbc[i] && 2*support[i]>getGridExtent(i) ) error("bandwidth is too large for periodic grid");
           neigh_tot *= (2*nneigh[i]+1); 
       } 
-  }
+  } 
 }
 
 KernelFunctions* HistogramOnGrid::getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const {
-  if( discrete ){ 
+  if( discrete ){
+     plumed_assert( getType()=="flat" );
      num_neigh=1; for(unsigned i=0;i<dimension;++i) point[i] += 0.5*dx[i];
      neighbors[0] = getIndex( point ); return NULL;
-  } else {
+  } else if( getType()=="flat" ){
      KernelFunctions* kernel = new KernelFunctions( point, bandwidths, kerneltype, false, 1.0, true ); 
      getNeighbors( kernel->getCenter(), nneigh, num_neigh, neighbors ); 
      return kernel;
+  } else {
+     num_neigh = getNumberOfPoints(); 
+     if( neighbors.size()!=getNumberOfPoints() ) neighbors.resize( getNumberOfPoints() );
+     for(unsigned i=0;i<getNumberOfPoints();++i) neighbors[i]=i;
   }
+  return NULL;
 }
 
 std::vector<Value*> HistogramOnGrid::getVectorOfValues() const {
@@ -87,7 +99,7 @@ std::vector<Value*> HistogramOnGrid::getVectorOfValues() const {
 
 void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
   if( addOneKernelAtATime ){
-     plumed_dbg_assert( myvals.getNumberOfValues()==2 );
+     plumed_dbg_assert( myvals.getNumberOfValues()==2 && !wasforced );
      std::vector<double> der( dimension ); 
      for(unsigned i=0;i<dimension;++i) der[i]=myvals.getDerivative( 1, i );
      accumulate( getAction()->getPositionInCurrentTaskList(current), myvals.get(0), myvals.get(1), der, buffer );
@@ -100,12 +112,19 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
      unsigned num_neigh; std::vector<unsigned> neighbors; 
      std::vector<double> der( dimension ); 
      KernelFunctions* kernel=getKernelAndNeighbors( point, num_neigh, neighbors );
+     // If no kernel normalize the vector so von misses distribution is calculated correctly
+     if( !kernel ){ 
+        double norm=0; for(unsigned j=0;j<dimension;++j) norm += point[j]*point[j];
+        norm=sqrt( norm ); for(unsigned j=0;j<dimension;++j) point[j] = point[j] / norm;
+     }
 
-     if( !kernel ){
+     if( !kernel && getType()=="flat" ){
          plumed_dbg_assert( num_neigh==1 );
          accumulate( neighbors[0], weight, 1.0, der, buffer );
      } else {
-         std::vector<Value*> vv( getVectorOfValues() );
+         double totwforce=0.0;
+         std::vector<double> intforce( 2*dimension, 0.0 ); 
+         std::vector<Value*> vv( getVectorOfValues() ); 
 
          double newval; std::vector<double> xx( dimension );
          for(unsigned i=0;i<num_neigh;++i){
@@ -113,11 +132,43 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
              if( inactive( ineigh ) ) continue ;
              getGridPointCoordinates( ineigh, xx );
              for(unsigned j=0;j<dimension;++j) vv[j]->set(xx[j]);
-             newval = kernel->evaluate( vv, der, true );
+             if( kernel ){
+                  newval = kernel->evaluate( vv, der, true ); 
+             } else {
+                  // Evalulate dot product
+                  double dot=0; for(unsigned j=0;j<dimension;++j){ dot+=xx[j]*point[j]; der[j]=xx[j]; }
+                  // Von misses distribution for concentration parameter
+                  newval = von_misses_norm*exp( von_misses_concentration*dot );
+                  // And final derivatives
+                  for(unsigned j=0;j<dimension;++j) der[j] *= von_misses_concentration*newval;
+             } 
              accumulate( ineigh, weight, newval, der, buffer );
+             if( wasForced() ){  
+                 accumulateForce( ineigh, weight, der, intforce ); 
+                 totwforce += myvals.get( 1+dimension )*newval*forces[ineigh];
+             } 
+         }
+         if( wasForced() ){
+             unsigned nder = getAction()->getNumberOfDerivatives();
+             unsigned gridbuf = getNumberOfBufferPoints()*getNumberOfQuantities(); 
+             for(unsigned j=0;j<dimension;++j){
+                 for(unsigned k=0;k<myvals.getNumberActive();++k){
+                     // Minus sign here as we are taking derivative with respect to position of center of kernel NOT derivative wrt to
+                     // grid point
+                     unsigned kder=myvals.getActiveIndex(k); 
+                     buffer[ bufstart + gridbuf + kder ] -= intforce[j]*myvals.getDerivative( j+1, kder ); 
+                 }
+             }
+             // Accumulate the sum of all the weights
+             buffer[ bufstart + gridbuf + nder ] += myvals.get(0);   
+             // Add the derivatives of the weights into the force -- this is separate loop as weights of all parts are considered together
+             for(unsigned k=0;k<myvals.getNumberActive();++k){
+                 unsigned kder=myvals.getActiveIndex(k); 
+                 buffer[ bufstart + gridbuf + kder ] += totwforce*myvals.getDerivative( 0, kder );
+                 buffer[ bufstart + gridbuf + nder + 1 + kder ] += myvals.getDerivative( 0, kder );
+             }
          }
-         delete kernel;
-         for(unsigned i=0;i<dimension;++i) delete vv[i];
+         delete kernel; for(unsigned i=0;i<dimension;++i) delete vv[i];
      }
   }
 }
@@ -127,6 +178,27 @@ void HistogramOnGrid::accumulate( const unsigned& ipoint, const double& weight,
   if( der.size()>0 ) for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ipoint + 1 + j] += weight*der[j]; 
 }
 
+void HistogramOnGrid::accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const {
+  for(unsigned j=0;j<der.size();++j) intforce[j] += forces[ipoint]*weight*der[j];
+}
+
+void HistogramOnGrid::getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces ){
+  if( finalForces.size()!=getAction()->getNumberOfDerivatives() ) finalForces.resize( getAction()->getNumberOfDerivatives() );
+  // And the final force
+  unsigned nder = getAction()->getNumberOfDerivatives(); 
+  // Derivatives due to normalization
+  unsigned gridbuf = getNumberOfBufferPoints()*getNumberOfQuantities();
+  for(unsigned i=0;i<finalForces.size();++i) finalForces[i] = buffer[ bufstart + gridbuf + i ]; 
+  // Derivatives due to normalization
+  if( !noAverage() ){
+      unsigned wderstart = bufstart + gridbuf + nder; double pref=0;
+      for(unsigned ipoint=0;ipoint<getNumberOfPoints();++ipoint){
+          pref += forces[ipoint]*buffer[ bufstart + ipoint*nper ] / buffer[wderstart];
+      } 
+      for(unsigned j=0;j<finalForces.size();++j) finalForces[j] -= pref*buffer[ wderstart + 1 + j ];
+  }
+}
+
 void HistogramOnGrid::finish( const std::vector<double>& buffer ){
   if( addOneKernelAtATime ){
      for(unsigned i=0;i<getAction()->getCurrentNumberOfActiveTasks();++i){ 
diff --git a/src/gridtools/HistogramOnGrid.h b/src/gridtools/HistogramOnGrid.h
index 18bcf19eb399930d995519465c01fbac68780575..5171a9f6cce7b64f6e1891c66672106f5190acf1 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -40,6 +40,8 @@ private:
 protected:
   bool discrete;
 public:
+  double  von_misses_norm;
+  double von_misses_concentration;
   static void registerKeywords( Keywords& keys );
   explicit HistogramOnGrid( const vesselbase::VesselOptions& da );
   void setBounds( const std::vector<std::string>& smin, const std::vector<std::string>& smax,
@@ -47,10 +49,12 @@ public:
   void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const ;
   void finish( const std::vector<double>& buffer );
   virtual void accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const ;
+  virtual void accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const ;
   unsigned getNumberOfBufferPoints() const ;
   KernelFunctions* getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const;
   std::vector<Value*> getVectorOfValues() const ;
   void addOneKernelEachTimeOnly(){ addOneKernelAtATime=true; }
+  virtual void getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces );
   bool noDiscreteKernels() const ;
 };
 
diff --git a/src/gridtools/IntegrateGrid.cpp b/src/gridtools/IntegrateGrid.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d5eac3f0f2173802bf21c74ceb47ecd89b45510d
--- /dev/null
+++ b/src/gridtools/IntegrateGrid.cpp
@@ -0,0 +1,62 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/ActionRegister.h"
+#include "ActionWithIntegral.h"
+
+//+PLUMEDOC GRIDANALYSIS INTEGRATE_GRID
+/*
+Calculate the total integral of the function on the input grid
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace gridtools {
+
+class IntegrateGrid : public ActionWithIntegral {
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit IntegrateGrid(const ActionOptions&ao);
+  void compute( const unsigned& current, MultiValue& myvals ) const ;
+};
+
+PLUMED_REGISTER_ACTION(IntegrateGrid,"INTEGRATE_GRID")
+
+void IntegrateGrid::registerKeywords( Keywords& keys ){
+  ActionWithIntegral::registerKeywords( keys );
+}
+
+IntegrateGrid::IntegrateGrid(const ActionOptions&ao):
+Action(ao),
+ActionWithIntegral(ao)
+{
+}
+
+void IntegrateGrid::compute( const unsigned& current, MultiValue& myvals ) const {
+  myvals.setValue( 0, 1.0 ); myvals.setValue( 1, getVolume()*getFunctionValue( current ) );
+  if( !doNotCalculateDerivatives() ) myvals.addDerivative( 1, current, getVolume() );
+}
+
+}
+}
diff --git a/src/lib/Makefile b/src/lib/Makefile
index 641fabc8236b33d652b72a9c17388644be223dd5..8117c19548d5dd60a49ba9457ac089e0ded127de 100644
--- a/src/lib/Makefile
+++ b/src/lib/Makefile
@@ -103,6 +103,7 @@ endif
 install-html:
 	if test -d ../../user-doc/html ; then mkdir -p "$(DESTDIR)$(htmldir)" && cd ../../ && tar cf - user-doc/html | tar xf - -C "$(DESTDIR)$(htmldir)/" ; fi
 	if test -d ../../developer-doc/html ; then mkdir -p "$(DESTDIR)$(htmldir)" && cd ../../ && tar cf - developer-doc/html | tar xf - -C "$(DESTDIR)$(htmldir)/" ; fi
+	if test -d ../../developer-doc/coverage ; then mkdir -p "$(DESTDIR)$(htmldir)" && cd ../../ && tar cf - developer-doc/coverage | tar xf - -C "$(DESTDIR)$(htmldir)/" ; fi
 	if test -f ../../user-doc/manual.pdf ; then mkdir -p "$(DESTDIR)$(htmldir)/user-doc" && cp ../../user-doc/manual.pdf "$(DESTDIR)$(htmldir)/user-doc/" ; fi
 
 install:
diff --git a/src/maketools/codecheck b/src/maketools/codecheck
new file mode 100755
index 0000000000000000000000000000000000000000..15b6bd2f21a623123de2bc858ab6849052005f39
--- /dev/null
+++ b/src/maketools/codecheck
@@ -0,0 +1,110 @@
+#! /bin/bash
+
+set -e
+
+# I use a "tee" here so that errors qre written both immediately (to see progress)
+# and on a file (for later report)
+
+do_plumedcheck=true
+do_cppcheck=true
+do_local=false
+
+for opt
+do
+  case $opt in
+  (--cppcheck) do_plumedcheck=false ;;
+  (--plumedcheck) do_cppcheck=false ;;
+  (--local) do_local=true ;;
+  esac
+done
+
+{
+
+if [ $do_plumedcheck == true ] ; then
+  if [ $do_local == true ] ; then
+    ../maketools/plumedcheck *.{h,cpp} ../../configure.ac
+  else
+    maketools/plumedcheck --global-check */*.{h,cpp} ../configure.ac
+  fi
+fi
+
+if [ $do_cppcheck == true ] ; then
+  if [ $do_local == true ] ; then
+    files="$(echo *.{h,cpp})"
+  else
+    files="$(echo */*.{h,cpp})"
+  fi
+  cppcheck --std=c++03 --std=posix 4 -j 4 --platform=unix64 \
+  --template='[{file}:{line}] ({severity}) :{id}: {message}' --enable=all --inline-suppr --force \
+  $files
+fi
+
+} 2> >(tee codecheck.log >&2)
+
+## this part could be useful to clean the code
+# echo "+++++++ THIS IS A COMPLETE LIST OF ERRORS +++++++"
+# cat codecheck.log
+# echo "+++++++++++++++++++++++++++++++++++++"
+# echo "summary from codecheck report:
+# for t in error warning performance portability style
+# do
+#   echo "$t: $(cat codecheck.log | grep "($t)" | wc -l)"
+# done
+# echo "+++++++++++++++++++++++++++++++++++++"
+
+TMPDIR="$(mktemp -d)"
+FATAL_FILE="$TMPDIR/codecheck.fatal"
+CLEAN_FILE="$TMPDIR/codecheck.clean"
+
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+echo "  In the following analysis we exclude:"
+echo "    src/molfile src/lapack src/blas"
+echo "  since they are full of false positives"
+cat codecheck.log |
+ gawk '{
+  if(match($0,":plmd_")){
+# with plumed we only exclude specific warnings from lapack and blas
+    if(match($0,"[[]lapack/")) next;
+    if(match($0,"[[]blas/")) next;
+    if(match($0,"[[]molfile/")) next;
+  } else {
+# with cppcheck we exclude molfile lapack and blas
+    if(match($0,"[[]molfile/")) next;
+    if(match($0,"[[]lapack/")) next;
+    if(match($0,"[[]blas/")) next;
+  }
+  print
+}' > "${CLEAN_FILE}"
+
+## Here I make a summary of the (style) and (information) messages
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+echo "  Summary of reported (style) and (information) messages"
+## (the "true" command is necessary so that the script does not fail if some string is not found)
+awk '{if($2=="(style)")print $3}' "${CLEAN_FILE}" | sort  | uniq  -c || true
+awk '{if($2=="(information)")print $3}' "${CLEAN_FILE}" | sort  | uniq  -c || true
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+## Here I also exclude (style) and (information) messages
+## perhaps we could keep some of them to make to code cleaner at some point
+## (the "true" command is necessary so that the script does not fail if some string is not found)
+grep -v "(style)" "${CLEAN_FILE}" | grep -v "(information)" > "${FATAL_FILE}" || true
+count=$(cat "${FATAL_FILE}" | wc -l)
+echo 
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+if ((count==0))
+then
+  echo "      codecheck did not find any fatal error"
+  echo "      excluding (style) and (information)"
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+  exit 0
+fi
+
+echo "      codecheck reported the following fatal errors:"
+echo "      excluding (style) and (information)"
+echo
+cat "${FATAL_FILE}"
+echo
+echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
+echo
+
+exit 1
+
diff --git a/src/maketools/cppcheck b/src/maketools/cppcheck
deleted file mode 100755
index e851636616bc33c869ec377c47880377ba1c6431..0000000000000000000000000000000000000000
--- a/src/maketools/cppcheck
+++ /dev/null
@@ -1,60 +0,0 @@
-#! /bin/bash
-
-set -e
-
-# I use a "tee" here so that errors qre written both immediately (to see progress)
-# and on a file (for later report)
-
-cppcheck --std=c++03 --std=posix -j 4 --platform=unix64 \
-  --template='[{file}:{line}] ({severity}) :{id}: {message}' --enable=all --inline-suppr --force \
-  */*.{h,cpp} 2> >(tee cppcheck.log >&2)
-
-## this part could be useful to clean the code
-# echo "+++++++ THIS IS A COMPLETE LIST OF ERRORS +++++++"
-# cat cppcheck.log
-# echo "+++++++++++++++++++++++++++++++++++++"
-# echo "summary from cppcheck report:
-# for t in error warning performance portability style
-# do
-#   echo "$t: $(cat cppcheck.log | grep "($t)" | wc -l)"
-# done
-# echo "+++++++++++++++++++++++++++++++++++++"
-
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-echo "  In the following analysis we exclude src/molfile src/lapack src/blas"
-echo "  since they are full of warnings"
-## (the "true" command is necessary so that the script does not fail if some string is not found)
-cat cppcheck.log | grep -v "\[molfile/" | grep -v "\[lapack/" | grep -v "\[blas/" > cppcheck.clean || true
-
-## Here I make a summary of the (style) and (information) messages
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-echo "  Summary of reported (style) and (information) messages"
-## (the "true" command is necessary so that the script does not fail if some string is not found)
-awk '{if($2=="(style)")print $3}' cppcheck.clean | sort  | uniq  -c || true
-awk '{if($2=="(information)")print $3}' cppcheck.clean | sort  | uniq  -c || true
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-## Here I also exclude (style) and (information) messages
-## perhaps we could keep some of them to make to code cleaner at some point
-## (the "true" command is necessary so that the script does not fail if some string is not found)
-grep -v "(style)" cppcheck.clean | grep -v "(information)" > cppcheck.fatal || true
-count=$(cat cppcheck.fatal | wc -l)
-echo 
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-if ((count==0))
-then
-  echo "      cppcheck did not find any fatal error"
-  echo "      excluding (style) and (information)"
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-  exit 0
-fi
-
-echo "      cppcheck reported the following fatal errors:"
-echo "      excluding (style) and (information)"
-echo
-cat cppcheck.fatal
-echo
-echo "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
-echo
-
-exit 1
-
diff --git a/src/maketools/make.module b/src/maketools/make.module
index e92fda70874e7ba6c2d2ff716068145733718174..1e7a9e54ab8ad051e95cf193ed3980f09a9aaa1e 100644
--- a/src/maketools/make.module
+++ b/src/maketools/make.module
@@ -74,6 +74,20 @@ links: Makefile
 	@echo Verify modules and create links in $(CURDIR)
 	@for dir in $(USE) ; do ../maketools/check_module.sh $$dir ; ../maketools/makelinks.sh $$dir ;  done
 
+.PHONY: cppcheck
+cppcheck:
+	../maketools/codecheck --cppcheck --local
+
+.PHONY: plumedcheck
+plumedcheck:
+	../maketools/codecheck --plumedcheck --local
+
+.PHONY: codecheck
+codecheck:
+	../maketools/codecheck --local
+
+
+
 # generic makefile rules
 include ../maketools/make.rules
 
diff --git a/src/maketools/make.rules b/src/maketools/make.rules
index 2d3155e89aa7b392e4658e78f03891bf7320b87e..835b9bc645c673a171b37dc7a3f9f4eda86f1b44 100644
--- a/src/maketools/make.rules
+++ b/src/maketools/make.rules
@@ -42,5 +42,5 @@ ifndef XLF
 endif
 
 #
-CLEANLIST=*~ *.tmp *.xxd *.o *.so *.dylib
+CLEANLIST=*~ *.tmp *.xxd *.o *.so *.dylib *.gcda *.gcno
 
diff --git a/src/maketools/plumedcheck b/src/maketools/plumedcheck
new file mode 100755
index 0000000000000000000000000000000000000000..f9ebaafd555831ff8ddc77a17cdff3c7b719230f
--- /dev/null
+++ b/src/maketools/plumedcheck
@@ -0,0 +1,361 @@
+#! /bin/bash
+
+TEMP=$(mktemp)
+
+cat > $TEMP << \EOF
+
+# print usage 
+function usage(){
+  print "Usage:"
+  print " plumedcheck [options] [files]"
+  print
+  print "Possible options are:"
+  print " -h/--help: print help"
+  print " --global-check: run global check; requires all sources and ac files to be passed"
+  print
+  print "Files can be"
+  print " .h files: interpreted as c++ header file"
+  print " .cpp files: interpreted as c++ source file"
+  print " .ac files: interpreted as autoconf files"
+  exit(0)
+}
+
+# print message
+function message(severity,id,mes){
+  if(global_check){
+    printf("[global_check] (%s) :plmd_%s: %s\n",severity,id,mes) > "/dev/stderr";
+  } else {
+    printf("[%s:%s] (%s) :plmd_%s: %s\n",FILENAME,FNR,severity,id,mes) > "/dev/stderr";
+  }
+}
+
+# print error message
+# error messages make codecheck fail
+function error(id,mes){
+  message("error",id,mes)
+}
+
+# print information message
+# information messages are neutral
+function information(id,mes){
+  message("information",id,mes)
+}
+
+# print style message
+# style messages are possibly bad ideas but do not trigger errors
+function style(id,mes){
+  message("style",id,mes)
+}
+
+BEGIN{
+# interpret command line arguments
+  newargv[0]=ARGV[0]
+  pre=""
+  opt_global_check=0
+  for(i=1;i<ARGC;i++){
+    opt=pre ARGV[i]
+    pre=""
+    switch(opt){
+      case "-h":
+      case "--help":
+        usage(); break;
+      case "--global-check":
+        opt_global_check=1; break;
+      case /-.*/:
+        print "Unknown option " opt; exit(1)
+      default:
+        newargv[length(newargv)]=opt
+    }
+  }
+# copy new command arguments
+  ARGC=length(newargv)
+  for(i=1;i<ARGC;i++) ARGV[i]=newargv[i]
+
+# no arguments, print help
+  if(ARGC==1) usage()
+
+
+# setup:
+
+# list of deprecated c++ headers
+  deprecated_headers["complex.h"]=1
+  deprecated_headers["ctype.h"]=1
+  deprecated_headers["errno.h"]=1
+  deprecated_headers["fenv.h"]=1
+  deprecated_headers["float.h"]=1
+  deprecated_headers["inttypes.h"]=1
+  deprecated_headers["iso646.h"]=1
+  deprecated_headers["limits.h"]=1
+  deprecated_headers["locale.h"]=1
+  deprecated_headers["math.h"]=1
+  deprecated_headers["setjmp.h"]=1
+  deprecated_headers["signal.h"]=1
+  deprecated_headers["stdalign.h"]=1
+  deprecated_headers["stdarg.h"]=1
+  deprecated_headers["stdbool.h"]=1
+  deprecated_headers["stddef.h"]=1
+  deprecated_headers["stdint.h"]=1
+  deprecated_headers["stdio.h"]=1
+  deprecated_headers["stdlib.h"]=1
+  deprecated_headers["string.h"]=1
+  deprecated_headers["tgmath.h"]=1
+}
+
+# for each input file
+BEGINFILE{
+# these variables are used to track if a file containes at least one item of a specific kind
+# as such they should be reset for every new input file
+  found_namespace_plmd=0
+  found_namespace_module=0
+  found_guard_ifdef=0
+  found_non_preprocessor_lines=0
+
+## not used, see below
+#  found_include_system_header=0
+#  report_include_system_headers=0
+
+# guess module name from directory
+# only works when path is specified
+  filename=FILENAME
+  gsub("/[.]/","/",filename);
+  gsub("^[.]/","",filename);
+  if(!match(filename,".*/.*")) filename=ENVIRON["PWD"] "/" filename
+  gsub("/+","/",filename); # fix multiple slashes
+  module=""
+  nf=split(filename,ff,"/");
+  if(nf>1){
+    module=ff[nf-1];
+    if(!(module in module_type)){
+      path=filename
+      sub("/.*$","/module.type",path);
+      if((getline < path > 0) ){
+        module_type[module]=$0
+        information("module_type","module " module " has type '" module_type[module] "'" );
+      }
+    }
+  }
+  file=ff[nf];
+  filebase=file;
+  sub("\\..*","",filebase);
+
+# guess type of file from extension
+  filetype=""
+  if(match(FILENAME,".*\\.h")) filetype="header"
+  if(match(FILENAME,".*\\.cpp")) filetype="source"
+  if(match(FILENAME,".*\\.ac")) filetype="autoconf"
+
+# checks that are done only on some modules will be skipped if the module name is not known
+  if((filetype=="source" || filetype=="header") && !module) information("missing_module_name","module name is not know, some check will be skipped");
+
+}
+
+# line by line analysis
+{
+  if(filetype=="source" || filetype=="header"){
+# detect plumed manual
+    if(match($0,"^//[+]PLUMEDOC ")) in_plumed_doc=$NF
+# detect doxygen manual - at least with /** and */ on separate lines
+    if($1=="/**") in_doxygen=1
+# detect copyright lines
+    if($0=="/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++") in_copyright=1;
+# check direct inclusion of headers that would bypass module dependencies
+    if(match($0,"^# *include +\\\"\\.\\.")) error("include_dots","cannot include files using .. path");
+
+# check if there is anything behind copyright and preprocessor commands
+    if(!in_copyright && !match($0,"^# *include") && !match($0,"^# *ifndef") && !match($0,"^# *endif") && !match($0,"^# *define") && !match($0,"^ *$")) found_non_preprocessor_lines=1
+
+## check if system headers are included after local headers.
+## I am not sure it is a good idea, so I let it commented for now.
+#    if(match($0,"^# *include +<")) found_include_system_header=1
+## it is a bad habit to include local headers after system headers
+## notice that I explicitly check for the final "h" in the included file so as to exclude
+## included files ending with tmp that are somewhere used in plumed to include automatically generated source code
+#   if(match($0,"^# *include +\\\".*h\\\"")){
+#     if(found_include_system_header && !report_include_system_headers){
+#       style("include_system_headers","include system headers before local headers is discouraged");
+#       report_include_system_headers=1 # only report once per file
+#     }
+#   }
+
+# check if deprecated headers are included
+    if(match($0,"^# *include +<[^>]+>.*$")){
+      h=$0
+      sub("^# *include +<","",h)
+      sub(">.*$","",h)
+      if(h in deprecated_headers) error("deprecated_header","including deprecated header " h);
+    }
+
+# check if namespace PLMD is present
+    if(match($0,"^ *namespace *PLMD")) found_namespace_plmd=1
+
+# check if namespace for module is present
+    if(match($0,"^ *namespace *" module)) found_namespace_module=1
+
+# take note of registered actions
+    if(match($0,"^ *PLUMED_REGISTER_ACTION")){
+      action=$0
+      sub("^ *PLUMED_REGISTER_ACTION\\(.*, *[\"]","",action);
+      sub("[\"].*$","",action);
+      information("registered_action","action " action);
+      if(action in registered_actions) error("multi_registered","action " action " already registered at "registered_actions[action]);
+      registered_actions[action]=FILENAME ":" FNR;
+    }
+
+# take note of registered cltools
+    if(match($0,"^ *PLUMED_REGISTER_CLTOOL")){
+      cltool=$0
+      sub("^ *PLUMED_REGISTER_CLTOOL\\(.*, *[\"]","",cltool);
+      sub("[\"].*$","",cltool);
+      information("registered_cltool","cltool " cltool);
+      if(cltool in registered_cltools) error("multi_registered","cltool " cltool " already registered at "registered_cltools[cltool]);
+      registered_cltools[cltool]=FILENAME ":" FNR;
+    }
+
+# take note of documented actions or cltools
+    if(match($0,"^//[+]PLUMEDOC ")){
+      doc=$NF;
+      information("documented","doc " doc);
+      if(doc in plumed_doc) error("multi_doc","doc " doc " already at "plumed_doc[action]);
+      plumed_doc[doc]=FILENAME ":" FNR;
+    }
+
+# check if, besides the \par Examples text, there is a verbatim command
+    if(in_plumed_doc && (in_plumed_doc in provide_examples) && match($0,"^ *\\\\verbatim *$")){
+      provide_verbatim[in_plumed_doc]=1
+    }
+#print match($0,"^ *\\\\verbatim *$"),"X" $0 "X"
+
+# take note of actions or cltools that provide examples
+    if(match($0,"\\par Examples")){
+      provide_examples[in_plumed_doc]=FILENAME ":" FNR;
+    }
+
+# check if guard is present
+    guard="^#ifndef __PLUMED_" module "_" filebase "_h"
+    if(match($0,guard)) found_guard_ifdef=1
+
+# check that "using namespace" statements are not used in header files
+    if(filetype=="header" && match($0,"using *namespace") && !in_plumed_doc && !in_doxygen) error("using_namespace_in_header","using namespace statement in header file")
+  }
+
+# analyze HAS macros (bouth source and autoconf)
+  if(match($0,"__PLUMED_HAS_[A-Z_]*")){
+    string=substr( $0, RSTART, RLENGTH )
+    sub("__PLUMED_HAS_","",string);
+    if(filetype=="autoconf"){
+# take note of defined HAS macros
+      information("defined_has",string);
+      plumed_definehas[string]=FILENAME ":" FNR;
+    } else {
+# take note of used HAS macros
+      information("used_has",string);
+      plumed_usehas[string]=FILENAME ":" FNR;
+    }
+  }
+
+  if(filetype=="source" || filetype=="header"){
+# detect plumed manual
+    if(match($0,"^//[+]ENDPLUMEDOC")) in_plumed_doc=0
+# detect doxygen manual - at least with /** and */ on separate lines
+    if($1=="*/") in_doxygen=0
+# detect copyright lines
+    if($0=="+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */") in_copyright=0;
+  }
+
+}
+
+# at the end of each file:
+ENDFILE{
+# check for namespaces
+# this is done only for non-trivial files (i.e. we skip files that just include an header)
+# we also skip special modules wrapper and main here, which do not define PLMD namespace
+  if(found_non_preprocessor_lines && (filetype=="source" || filetype=="header") && module!="wrapper" && module!="main" ){
+    if(!found_namespace_plmd) error("missing_namespace_plmd","missing PLMD namespace");
+# files belonging to "core modules" are not supposed to have a module namespace
+      if(module!="core" && module!="tools" && module!="reference"){
+      # this can be done only if module name is known:
+      if(module && !found_namespace_module) error("missing_namespace_module","missing " module " namespace")
+    }
+  }
+
+# check if header guard is present
+# check is done only if module is known since module name is used to build the macro name
+  if(filetype=="header"){
+    # this can be done only if module name is known:
+    if(module && !found_guard_ifdef) error("missing_guard","missing ifndef guard");
+  }
+
+# check if every header has a corresponding cpp
+# this is done only for non-trivial headers (i.e. we skip headers that just include another header)
+   if(filetype=="header" && found_non_preprocessor_lines){
+     notfound=0
+     cppfile=FILENAME
+     sub("\\.h$",".cpp",cppfile);
+     if((getline < cppfile < 0)){
+       cppfile=FILENAME
+       sub("\\.h$",".c",cppfile);
+       if((getline < cppfile < 0)) notfound=1
+     }
+     if(notfound){
+       error("non_existing_cpp","file " file " is a header but there is no corresponding source");
+     }
+     while((getline < cppfile)>=0){
+       if(match($0,"^ *#include")){
+         sub("^ *#include","");
+         if($1!="\"" file "\"") error("non_included_h","file " file " is a header but " cppfile " does not include it as first include");
+         break;
+       }
+     }
+   }
+}
+
+# after processing all files, perform some global check
+END{
+
+# checks are only done if enabled
+  if(!opt_global_check) exit(0)
+
+# this is required to properly report messages
+  global_check=1
+
+# check that all registered actions were documented
+  for(action in registered_actions){
+    if(!(action in plumed_doc)){
+      error("undocumented_action","action " action " at " registered_actions[action] " is not documented")
+    } else if(!(action in provide_examples)){
+      error("action_without_examples","action " action " at " plumed_doc[action] " has no example")
+    } else if(!(action in provide_verbatim)){
+# this should be made into an error:
+      style("action_without_verbatim","action " action " at " provide_examples[action] " has no verbatim")
+    }
+  }
+
+# check that all registered cltools were documented
+  for(cltool in registered_cltools){
+    if(!(cltool in plumed_doc)){
+      error("undocumented_cltool","cltool " cltool " at " registered_cltools[cltool] " is not documented")
+    } else if(!(cltool in provide_examples)){
+      error("cltool_without_examples","cltool " cltool " at " plumed_doc[cltool] " has no example")
+    } else if(!(cltool in provide_verbatim)){
+      error("cltool_without_verbatim","cltool " cltool " at " provide_examples[cltool] " has no verbatim")
+    }
+  }
+
+# check that all used __PLUMED_HAS macros have been defined in autoconf
+  for(has in plumed_usehas){
+    if(!(has in plumed_definehas)){
+      error("undefined_has","has " has " at " plumed_usehas[has] " is not defined")
+    }
+  }
+
+# check that all defined  __PLUMED_HAS macros have been used in source code
+  for(has in plumed_definehas){
+    if(!(has in plumed_usehas)){
+      error("unused_has","has " has " at " plumed_definehas[has] " is not used")
+    }
+  }
+}
+
+EOF
+
+gawk -f $TEMP $@
diff --git a/src/multicolvar/Density.cpp b/src/multicolvar/Density.cpp
index 83508a2499b0a513ff9881b46b663d9d9277eda0..af192ec6e6147fc6abbb29df71ba3f987e98addc 100644
--- a/src/multicolvar/Density.cpp
+++ b/src/multicolvar/Density.cpp
@@ -41,7 +41,7 @@ The following example calculates the number of atoms in one half of the simulati
 
 \verbatim
 DENSITY SPECIES=1-100 LABEL=d
-SUBCELL ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1
+AROUND ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1
 PRINT ARG=d1.* FILE=colvar1 FMT=%8.4f
 \endverbatim
 
@@ -76,7 +76,7 @@ void Density::registerKeywords( Keywords& keys ){
 Density::Density(const ActionOptions&ao):
 PLUMED_MULTICOLVAR_INIT(ao)
 {
-  std::vector<AtomNumber> all_atoms; bool read = parseMultiColvarAtomList("SPECIES", -1, all_atoms);
+  std::vector<AtomNumber> all_atoms; parseMultiColvarAtomList("SPECIES", -1, all_atoms);
   ablocks.resize(1); ablocks[0].resize( atom_lab.size() ); 
   for(unsigned i=0;i<atom_lab.size();++i){ addTaskToList(i); ablocks[0][i]=i; }
   setupMultiColvarBase( all_atoms );
diff --git a/src/multicolvar/DumpMultiColvar.cpp b/src/multicolvar/DumpMultiColvar.cpp
index 61bac1ba81df6b3e2a8b4a8388c2c7ee69cde76a..39760fbd46115f710e6ba180e8792cd3072b9808 100644
--- a/src/multicolvar/DumpMultiColvar.cpp
+++ b/src/multicolvar/DumpMultiColvar.cpp
@@ -72,7 +72,7 @@ class DumpMultiColvar:
   MultiColvarBase* mycolv; 
   std::string fmt_xyz;
 public:
-  DumpMultiColvar(const ActionOptions&);
+  explicit DumpMultiColvar(const ActionOptions&);
   ~DumpMultiColvar();
   static void registerKeywords( Keywords& keys );
   void calculate(){}
@@ -163,7 +163,7 @@ void DumpMultiColvar::update(){
     const char* defname="X";
     const char* name=defname;
 
-    Vector apos = mycolv->getCentralAtomPos( mycolv->getTaskCode(i) );
+    Vector apos = mycolv->getCentralAtomPos( mycolv->getPositionInFullTaskList(i) );
     if( getNumberOfAtoms()>0 ) apos=pbcDistance( getPosition(0), apos );
     of.printf(("%s "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz).c_str(),name,lenunit*apos[0],lenunit*apos[1],lenunit*apos[2]);
     stash->retrieveSequentialValue( i, true, cvals );
diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp
index 4acb15d1be64d51f4c772256d9510df279e81db3..cabc5a1344ecb679832a9e35cf03c31a9ec7afd1 100644
--- a/src/multicolvar/MultiColvarBase.cpp
+++ b/src/multicolvar/MultiColvarBase.cpp
@@ -157,9 +157,9 @@ void MultiColvarBase::readTwoGroups( const std::string& key0, const std::string&
           }
       } 
   } else {
-      bool readkey1=parseMultiColvarAtomList(key1,-1,all_atoms);
+      parseMultiColvarAtomList(key1,-1,all_atoms);
       ablocks[0].resize( atom_lab.size() ); for(unsigned i=0;i<ablocks[0].size();++i) ablocks[0][i]=i;
-      bool readkey2=parseMultiColvarAtomList(key2,-1,all_atoms);
+      parseMultiColvarAtomList(key2,-1,all_atoms);
       ablocks[1].resize( atom_lab.size() - ablocks[0].size() ); for(unsigned i=0;i<ablocks[1].size();++i) ablocks[1][i]=ablocks[0].size() + i;
 
       if( ablocks[0].size()>ablocks[1].size() ) nblock = ablocks[0].size();
@@ -588,7 +588,7 @@ bool MultiColvarBase::setupCurrentAtomList( const unsigned& taskCode, AtomValueP
      for(unsigned i=0;i<getNumberOfAtoms();++i) myatoms.setAtom( i, i ); 
   } else if( allthirdblockintasks ){ 
      plumed_dbg_assert( ablocks.size()==3 ); std::vector<unsigned> atoms(2); decodeIndexToAtoms( taskCode, atoms );
-     unsigned natomsper=myatoms.setupAtomsFromLinkCells( atoms, getLinkCellPosition(atoms), threecells );
+     myatoms.setupAtomsFromLinkCells( atoms, getLinkCellPosition(atoms), threecells );
   } else if( nblock>0 ){
      std::vector<unsigned> atoms( ablocks.size() );
      decodeIndexToAtoms( taskCode, atoms ); myatoms.setNumberOfAtoms( ablocks.size() );
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index 9fffc355eb96a30da9882b13891ff10f6586a946..20c3f03545f21c6af0274990160138fed66d70e2 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -104,6 +104,7 @@ public:
   void clearAverage();
   void prepareForAveraging();
   void compute( const unsigned& , MultiValue& ) const ;
+  void apply(){}
 };
 
 PLUMED_REGISTER_ACTION(MultiColvarDensity,"MULTICOLVARDENS")
diff --git a/src/multicolvar/XAngle.cpp b/src/multicolvar/XAngle.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1fb77ef8694f9d2a016bf2b8a6a8beec30769b12
--- /dev/null
+++ b/src/multicolvar/XAngle.cpp
@@ -0,0 +1,170 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2012-2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "MultiColvar.h"
+#include "core/ActionRegister.h"
+#include "tools/Angle.h"
+#include "tools/SwitchingFunction.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+namespace multicolvar{
+
+//+PLUMEDOC MCOLVAR XANGLES
+/*
+Calculate the angles between the vector connecting two atoms and the x axis.  
+
+\par Examples
+
+The following input tells plumed to calculate the angles between the x-axis and the vector connecting atom 3 to atom 5 and between the x-axis
+and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then 
+\verbatim
+XANLGES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR YANGLES
+/*
+Calculate the angles between the vector connecting two atoms and the y axis.  
+
+\par Examples
+
+The following input tells plumed to calculate the angles between the y-axis and the vector connecting atom 3 to atom 5 and between the y-axis
+and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then 
+\verbatim
+YANLGES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR ZANGLES
+/*
+Calculate the angles between the vector connecting two atoms and the z axis.  
+
+\par Examples
+
+The following input tells plumed to calculate the angles between the z-axis and the vector connecting atom 3 to atom 5 and between the z-axis
+and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then 
+\verbatim
+ZANLGES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+
+
+class XAngles : public MultiColvar {
+private:
+  bool use_sf;
+  unsigned myc; 
+  SwitchingFunction sf1;
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit XAngles(const ActionOptions&);
+// active methods:
+  virtual double compute( const unsigned& tindex, AtomValuePack& myatoms ) const ;
+  double calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& ) const ;
+/// Returns the number of coordinates of the field
+  bool isPeriodic(){ return false; }
+};
+
+PLUMED_REGISTER_ACTION(XAngles,"XANGLES")
+PLUMED_REGISTER_ACTION(XAngles,"YANGLES")
+PLUMED_REGISTER_ACTION(XAngles,"ZANGLES")
+
+void XAngles::registerKeywords( Keywords& keys ){
+  MultiColvar::registerKeywords( keys );
+  keys.use("ATOMS");  keys.use("MAX"); keys.use("ALT_MIN"); 
+  keys.use("MEAN"); keys.use("MIN"); keys.use("LESS_THAN");
+  keys.use("LOWEST"); keys.use("HIGHEST"); 
+  keys.use("MORE_THAN"); keys.use("BETWEEN"); keys.use("HISTOGRAM"); keys.use("MOMENTS");
+  keys.add("atoms-1","GROUP","Calculate the distance between each distinct pair of atoms in the group");
+  keys.add("atoms-2","GROUPA","Calculate the distances between all the atoms in GROUPA and all "
+                              "the atoms in GROUPB. This must be used in conjuction with GROUPB.");
+  keys.add("atoms-2","GROUPB","Calculate the distances between all the atoms in GROUPA and all the atoms "
+                              "in GROUPB. This must be used in conjuction with GROUPA.");
+  keys.add("optional","SWITCH","A switching function that ensures that only angles are only computed when atoms are within "
+                               "are within a certain fixed cutoff. The following provides information on the \\ref switchingfunction that are available.");
+}
+
+XAngles::XAngles(const ActionOptions&ao):
+PLUMED_MULTICOLVAR_INIT(ao),
+use_sf(false)
+{
+  if( getName().find("X")!=std::string::npos) myc=0;
+  else if( getName().find("Y")!=std::string::npos) myc=1;
+  else if( getName().find("Z")!=std::string::npos) myc=2;
+  else plumed_error();
+
+  // Read in switching function
+  std::string sfinput, errors; parse("SWITCH",sfinput);
+  if( sfinput.length()>0 ){
+      use_sf=true; weightHasDerivatives=true;
+      sf1.set(sfinput,errors); 
+      if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
+      log.printf("  only calculating angles for atoms separated by less than %s\n", sf1.description().c_str() );
+      setLinkCellCutoff( sf1.get_dmax() );
+  }
+
+  // Read in the atoms
+  std::vector<AtomNumber> all_atoms;
+  readTwoGroups( "GROUP", "GROUPA", "GROUPB", all_atoms );
+  int natoms=2; readAtoms( natoms, all_atoms );
+  // And check everything has been read in correctly
+  checkRead();
+}
+
+double XAngles::calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& myatoms ) const {
+  if(!use_sf) return 1.0;
+
+  Vector distance=getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) );
+  double dw, w = sf1.calculateSqr( distance.modulo2(), dw ); 
+  addAtomDerivatives( 0, 0, (-dw)*distance, myatoms );
+  addAtomDerivatives( 0, 1, (+dw)*distance, myatoms );
+  myatoms.addBoxDerivatives( 0, (-dw)*Tensor(distance,distance) );
+  return w;
+}
+
+double XAngles::compute( const unsigned& tindex, AtomValuePack& myatoms ) const {
+   Vector ddij, ddik, axis, distance; axis.zero(); axis[myc]=1;
+   distance=getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) );
+   PLMD::Angle a; double angle=a.compute( distance, axis, ddij, ddik );
+
+   addAtomDerivatives( 1, 0, -ddij, myatoms );
+   addAtomDerivatives( 1, 1, ddij, myatoms );
+   myatoms.addBoxDerivatives( 1, -Tensor( distance,ddij ) ); 
+   return angle;
+}
+
+}
+}
+
diff --git a/src/multicolvar/XYTorsion.cpp b/src/multicolvar/XYTorsion.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..e2ca177e261132750c6aaf06cb069f082c169d3b
--- /dev/null
+++ b/src/multicolvar/XYTorsion.cpp
@@ -0,0 +1,227 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2012-2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "MultiColvar.h"
+#include "core/ActionRegister.h"
+#include "tools/Torsion.h"
+#include "tools/SwitchingFunction.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+namespace multicolvar{
+
+//+PLUMEDOC MCOLVAR XYTORSIONS
+/*
+Calculate the torsional angle around the x axis from the positive y direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the x direction between the positive y-axis and the vector connecting atom 3 to atom 5 and 
+the angle around the x direction between the positive y axis and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+XYTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR XZTORSIONS
+/*
+Calculate the torsional angle around the x axis from the positive z direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the x direction between the positive z-axis and the vector connecting atom 3 to atom 5 and 
+the angle around the x direction between the positive z direction and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+XZTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR YXTORSIONS
+/*
+Calculate the torsional angle around the y axis from the positive x direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the y direction between the positive x-direction and the vector connecting atom 3 to atom 5 and 
+the angle around the y direction between the positive x axis and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+YXTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR YZTORSIONS
+/*
+Calculate the torsional angle around the y axis from the positive z direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the y direction between the positive z-direction and the vector connecting atom 3 to atom 5 and 
+the angle around the y direction between the positive z direction and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+YZTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR ZXTORSIONS
+/*
+Calculate the torsional angle around the z axis from the positive x direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the z direction between the positive x-direction and the vector connecting atom 3 to atom 5 and 
+the angle around the z direction between the positive x-direction and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+ZXTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+//+PLUMEDOC MCOLVAR ZYTORSIONS
+/*
+Calculate the torsional angle around the z axis from the positive y direction. 
+
+\par Examples
+
+The following input tells plumed to calculate the angle around the z direction between the positive y-axis and the vector connecting atom 3 to atom 5 and 
+the angle around the z direction between the positive y axis and the vector connecting atom 1 to atom 2.  The minimum of these two quantities is then output 
+\verbatim
+ZYTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+PRINT ARG=d1.min
+\endverbatim
+(See also \ref PRINT).
+*/
+//+ENDPLUMEDOC
+
+
+
+
+class XYTorsion : public MultiColvar {
+private:
+  bool use_sf;
+  unsigned myc1, myc2; 
+  SwitchingFunction sf1;
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit XYTorsion(const ActionOptions&);
+// active methods:
+  virtual double compute( const unsigned& tindex, AtomValuePack& myatoms ) const ;
+  double calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& ) const ;
+/// Returns the number of coordinates of the field
+  bool isPeriodic(){ return true; }
+  void retrieveDomain( std::string& min, std::string& max){ min="-pi"; max="pi"; }
+};
+
+PLUMED_REGISTER_ACTION(XYTorsion,"XYTORSIONS")
+PLUMED_REGISTER_ACTION(XYTorsion,"XZTORSIONS")
+PLUMED_REGISTER_ACTION(XYTorsion,"YXTORSIONS")
+PLUMED_REGISTER_ACTION(XYTorsion,"YZTORSIONS")
+PLUMED_REGISTER_ACTION(XYTorsion,"ZXTORSIONS")
+PLUMED_REGISTER_ACTION(XYTorsion,"ZYTORSIONS")
+
+void XYTorsion::registerKeywords( Keywords& keys ){
+  MultiColvar::registerKeywords( keys );
+  keys.use("ATOMS");  keys.use("MAX"); keys.use("ALT_MIN"); 
+  keys.use("MEAN"); keys.use("MIN"); 
+  keys.use("LOWEST"); keys.use("HIGHEST"); 
+  keys.use("BETWEEN"); keys.use("HISTOGRAM"); keys.use("MOMENTS");
+  keys.add("atoms-1","GROUP","Calculate the distance between each distinct pair of atoms in the group");
+  keys.add("atoms-2","GROUPA","Calculate the distances between all the atoms in GROUPA and all "
+                              "the atoms in GROUPB. This must be used in conjuction with GROUPB.");
+  keys.add("atoms-2","GROUPB","Calculate the distances between all the atoms in GROUPA and all the atoms "
+                              "in GROUPB. This must be used in conjuction with GROUPA.");
+  keys.add("optional","SWITCH","A switching function that ensures that only angles are only computed when atoms are within "
+                               "are within a certain fixed cutoff. The following provides information on the \\ref switchingfunction that are available.");
+}
+
+XYTorsion::XYTorsion(const ActionOptions&ao):
+PLUMED_MULTICOLVAR_INIT(ao),
+use_sf(false)
+{
+  if( getName().find("XY")!=std::string::npos){ myc1=0; myc2=1; }
+  else if( getName().find("XZ")!=std::string::npos){ myc1=0; myc2=2; }
+  else if( getName().find("YX")!=std::string::npos){ myc1=1; myc2=0; }
+  else if( getName().find("YZ")!=std::string::npos){ myc1=1; myc2=2; } 
+  else if( getName().find("ZX")!=std::string::npos){ myc1=2; myc2=0; }
+  else if( getName().find("ZY")!=std::string::npos){ myc1=2; myc2=1; }
+  else plumed_error();
+
+  // Read in switching function
+  std::string sfinput, errors; parse("SWITCH",sfinput);
+  if( sfinput.length()>0 ){
+      use_sf=true; weightHasDerivatives=true;
+      sf1.set(sfinput,errors); 
+      if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
+      log.printf("  only calculating angles for atoms separated by less than %s\n", sf1.description().c_str() );
+      setLinkCellCutoff( sf1.get_dmax() );
+  }
+
+  // Read in the atoms
+  std::vector<AtomNumber> all_atoms;
+  readTwoGroups( "GROUP", "GROUPA", "GROUPB", all_atoms );
+  int natoms=2; readAtoms( natoms, all_atoms );
+  // And check everything has been read in correctly
+  checkRead();
+}
+
+double XYTorsion::calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& myatoms ) const {
+  if(!use_sf) return 1.0;
+
+  Vector distance=getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) );
+  double dw, w = sf1.calculateSqr( distance.modulo2(), dw ); 
+  addAtomDerivatives( 0, 0, (-dw)*distance, myatoms );
+  addAtomDerivatives( 0, 1, (+dw)*distance, myatoms );
+  myatoms.addBoxDerivatives( 0, (-dw)*Tensor(distance,distance) );
+  return w;
+}
+
+double XYTorsion::compute( const unsigned& tindex, AtomValuePack& myatoms ) const {
+   Vector dd0, dd1, dd2, axis, rot, distance; 
+   axis.zero(); rot.zero(); rot[myc1]=1; axis[myc2]=1;
+   distance=getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) );
+   PLMD::Torsion t; double torsion=t.compute( distance, rot, axis, dd0, dd1, dd2 );
+
+   addAtomDerivatives( 1, 0, -dd0, myatoms );
+   addAtomDerivatives( 1, 1, dd0, myatoms );
+   myatoms.addBoxDerivatives( 1, -extProduct(distance,dd0) );
+   return torsion;
+}
+
+}
+}
+
diff --git a/src/reference/IntermolecularDRMSD.cpp b/src/reference/IntermolecularDRMSD.cpp
index 5f64b019e9388a4892ed2cea737709ad2d9d3997..223a43f3bf77f6eecb39d5fcedf2df5a10603f12 100644
--- a/src/reference/IntermolecularDRMSD.cpp
+++ b/src/reference/IntermolecularDRMSD.cpp
@@ -29,7 +29,7 @@ private:
   unsigned nblocks;
   std::vector<unsigned> blocks;
 public:
-  IntermolecularDRMSD( const ReferenceConfigurationOptions& ro );
+  explicit IntermolecularDRMSD( const ReferenceConfigurationOptions& ro );
   void read( const PDB& pdb );
   void setup_targets(); 
 };
diff --git a/src/reference/IntramolecularDRMSD.cpp b/src/reference/IntramolecularDRMSD.cpp
index 0b6c6d31021493bb42328556890f61f3c00325f4..cd7b022c90dfa63a3a262216d1bca5602b31d8cc 100644
--- a/src/reference/IntramolecularDRMSD.cpp
+++ b/src/reference/IntramolecularDRMSD.cpp
@@ -29,7 +29,7 @@ private:
   unsigned nblocks;
   std::vector<unsigned> blocks;
 public:
-  IntramolecularDRMSD( const ReferenceConfigurationOptions& ro );
+  explicit IntramolecularDRMSD( const ReferenceConfigurationOptions& ro );
   void read( const PDB& pdb );
   void setup_targets(); 
 };
diff --git a/src/reference/MultiDomainRMSD.cpp b/src/reference/MultiDomainRMSD.cpp
index 78c7e0f0bb936dcbb995869023bd02306988ab00..c6ef4ae7ec63fbb9c6b6c9d486996f57c519e224 100644
--- a/src/reference/MultiDomainRMSD.cpp
+++ b/src/reference/MultiDomainRMSD.cpp
@@ -50,6 +50,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
    double lower=0.0, upper=std::numeric_limits<double>::max( );
    parse("LOWER_CUTOFF",lower,true); 
    parse("UPPER_CUTOFF",upper,true);
+   bool nopbc=false; parseFlag("NOPBC",nopbc);
 
    for(unsigned i=1;i<=nblocks;++i){
        Tools::convert(i,num);
@@ -57,6 +58,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
           parse("TYPE"+num, ftype );
           parse("LOWER_CUTOFF"+num,lower,true); 
           parse("UPPER_CUTOFF"+num,upper,true); 
+          nopbc=false; parseFlag("NOPBC"+num,nopbc);
        }
        domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) );
        positions.resize( blocks[i] - blocks[i-1] );
@@ -69,7 +71,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
            displace[n]=pdb.getBeta()[j];
            n++;
        }
-       domains[i-1]->setBoundsOnDistances( true, lower, upper );  // Currently no option for nopbc
+       domains[i-1]->setBoundsOnDistances( !nopbc, lower, upper );  
        domains[i-1]->setReferenceAtoms( positions, align, displace );
        domains[i-1]->setupRMSDObject();       
 
diff --git a/src/tools/AtomNumber.h b/src/tools/AtomNumber.h
index 3bba166e6c2f650961dcf5e0d9aecd51b7c8fa91..b15018930679a75b4f9ffe96adf4dfc9bb871014 100644
--- a/src/tools/AtomNumber.h
+++ b/src/tools/AtomNumber.h
@@ -43,8 +43,6 @@ class AtomNumber{
   explicit AtomNumber(unsigned);
 public:
 /// Initialize to index=0 (serial=1)
-// The following line triggers a warning in cppcheck,
-// cppcheck-suppress noExplicitConstructor
   AtomNumber();
 /// Returns the serial number
   unsigned serial()const;
diff --git a/src/tools/BiasRepresentation.cpp b/src/tools/BiasRepresentation.cpp
index 7d9870424089df561cfec258ff9108772c85e99d..3131bfdc4815ab1bfc3422b3cbabdd37e7998d5d 100644
--- a/src/tools/BiasRepresentation.cpp
+++ b/src/tools/BiasRepresentation.cpp
@@ -29,7 +29,7 @@ namespace PLMD {
 using namespace std;
 
 /// the constructor here
-BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc ):hasgrid(false),rescaledToBias(false),mycomm(cc),BiasGrid_(NULL){
+BiasRepresentation::BiasRepresentation(const vector<Value*> & tmpvalues, Communicator &cc ):hasgrid(false),rescaledToBias(false),mycomm(cc),BiasGrid_(NULL){
     lowI_=0.0;
     uppI_=0.0;
     doInt_=false;
@@ -40,7 +40,7 @@ BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &c
     } 
 }
 /// overload the constructor: add the sigma  at constructor time 
-BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc,  vector<double> sigma ):hasgrid(false), rescaledToBias(false), histosigma(sigma),mycomm(cc),BiasGrid_(NULL){
+BiasRepresentation::BiasRepresentation(const vector<Value*> & tmpvalues, Communicator &cc,  const vector<double> & sigma ):hasgrid(false), rescaledToBias(false), histosigma(sigma),mycomm(cc),BiasGrid_(NULL){
     lowI_=0.0;
     uppI_=0.0;
     doInt_=false;
@@ -51,8 +51,8 @@ BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &c
     } 
 } 
 /// overload the constructor: add the grid at constructor time 
-BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc , vector<string> gmin, vector<string> gmax, 
-                                       vector<unsigned> nbin, bool doInt, double lowI, double uppI ):hasgrid(false), rescaledToBias(false), mycomm(cc), BiasGrid_(NULL){
+BiasRepresentation::BiasRepresentation(const vector<Value*> & tmpvalues, Communicator &cc , const vector<string> & gmin, const vector<string> & gmax, 
+                                       const vector<unsigned> & nbin, bool doInt, double lowI, double uppI ):hasgrid(false), rescaledToBias(false), mycomm(cc), BiasGrid_(NULL){
     ndim=tmpvalues.size();
     for(int  i=0;i<ndim;i++){
          values.push_back(tmpvalues[i]);
@@ -65,7 +65,7 @@ BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &c
     addGrid(gmin,gmax,nbin);
 } 
 /// overload the constructor with some external sigmas: needed for histogram
-BiasRepresentation::BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc , vector<string> gmin, vector<string> gmax, vector<unsigned> nbin , vector<double> sigma):hasgrid(false), rescaledToBias(false),histosigma(sigma),mycomm(cc),BiasGrid_(NULL){
+BiasRepresentation::BiasRepresentation(const vector<Value*> & tmpvalues, Communicator &cc , const vector<string> & gmin, const vector<string> & gmax, const vector<unsigned> & nbin , const vector<double> & sigma):hasgrid(false), rescaledToBias(false),histosigma(sigma),mycomm(cc),BiasGrid_(NULL){
     lowI_=0.0;
     uppI_=0.0;
     doInt_=false;
@@ -83,7 +83,7 @@ BiasRepresentation::~BiasRepresentation(){
   for(unsigned i=0;i<hills.size();i++) delete hills[i];
 }
 
-void  BiasRepresentation::addGrid( vector<string> gmin, vector<string> gmax, vector<unsigned> nbin ){
+void  BiasRepresentation::addGrid( const vector<string> & gmin, const vector<string> & gmax, const vector<unsigned> & nbin ){
     plumed_massert(hills.size()==0,"you can set the grid before loading the hills");
     plumed_massert(hasgrid==false,"to build the grid you should not having the grid in this bias representation");
     string ss; ss="file.free"; 
diff --git a/src/tools/BiasRepresentation.h b/src/tools/BiasRepresentation.h
index fc4cd34ed8783eff0f21f4b353c571dd69c9e728..a66bf3778e0fb46dad24b7a3edcef713bfb993f8 100644
--- a/src/tools/BiasRepresentation.h
+++ b/src/tools/BiasRepresentation.h
@@ -42,20 +42,20 @@ namespace PLMD{
 class BiasRepresentation {
   public:
           /// create a bias representation from a list of pointer to values
-	  BiasRepresentation(std::vector<Value*> tmpvalues, Communicator &cc  ); 
+	  BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc  ); 
           /// create a bias using explicit sigma in input (needed for histogram building) 
-	  BiasRepresentation(std::vector<Value*> tmpvalues, Communicator &cc  ,  std::vector<double> sigma); 
+	  BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc  ,  const std::vector<double> & sigma); 
           /// create a bias containing a grid representation 
-	  BiasRepresentation(std::vector<Value*> tmpvalues, Communicator &cc , std::vector<std::string> gmin, std::vector<std::string> gmax, 
-                             std::vector<unsigned> nbin, bool doInt, double lowI_, double uppI_);
+	  BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc , const std::vector<std::string> &  gmin, const std::vector<std::string> & gmax, 
+                             const std::vector<unsigned> & nbin, bool doInt, double lowI_, double uppI_);
           /// create a histogram with grid representation and sigmas in input
-	  BiasRepresentation(std::vector<Value*> tmpvalues, Communicator &cc , std::vector<std::string> gmin, std::vector<std::string> gmax, std::vector<unsigned> nbin , std::vector<double> sigma);
+	  BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc , const std::vector<std::string> & gmin, const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin , const std::vector<double> & sigma);
 	  /// destructor
 	  ~BiasRepresentation();
           /// retrieve the number of dimension of the representation
 	  unsigned 	getNumberOfDimensions();
           /// add the grid to the representation
-	  void 		addGrid( std::vector<std::string> gmin, std::vector<std::string> gmax, std::vector<unsigned> nbin );
+	  void 		addGrid(const std::vector<std::string> & gmin, const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin );
           /// push a kernel on the representation (includes widths and height)
 	  void 		pushKernel( IFile * ff);
           /// set the flag that rescales the free energy to the bias 
diff --git a/src/tools/Communicator.cpp b/src/tools/Communicator.cpp
index 38c09ae12beec942100c197607812546688c7cc6..e53b1db4dfd3c43426f4f95afca0ba168e138dbd 100644
--- a/src/tools/Communicator.cpp
+++ b/src/tools/Communicator.cpp
@@ -131,6 +131,8 @@ void Communicator::Abort(int errorcode){
 #endif
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 void Communicator::Bcast(Data data,int root){
 #if defined(__PLUMED_HAS_MPI)
   if(initialized()) MPI_Bcast(data.pointer,data.size,data.type,root,communicator);
@@ -140,6 +142,8 @@ void Communicator::Bcast(Data data,int root){
 #endif
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 void Communicator::Sum(Data data){
 #if defined(__PLUMED_HAS_MPI)
   if(initialized()) MPI_Allreduce(MPI_IN_PLACE,data.pointer,data.size,data.type,MPI_SUM,communicator);
@@ -148,6 +152,8 @@ void Communicator::Sum(Data data){
 #endif
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 Communicator::Request Communicator::Isend(ConstData data,int source,int tag){
   Request req;
 #ifdef __PLUMED_HAS_MPI
@@ -163,6 +169,8 @@ Communicator::Request Communicator::Isend(ConstData data,int source,int tag){
   return req;
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 void Communicator::Allgatherv(ConstData in,Data out,const int*recvcounts,const int*displs){
 #if defined(__PLUMED_HAS_MPI)
   plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
@@ -181,6 +189,8 @@ void Communicator::Allgatherv(ConstData in,Data out,const int*recvcounts,const i
 #endif
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 void Communicator::Allgather(ConstData in,Data out){
 #if defined(__PLUMED_HAS_MPI)
   plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
@@ -195,6 +205,8 @@ void Communicator::Allgather(ConstData in,Data out){
 #endif
 }
 
+// data should be passed by value to allow conversions
+// cppcheck-suppress passedByValue
 void Communicator::Recv(Data data,int source,int tag,Status&status){
 #ifdef __PLUMED_HAS_MPI
   plumed_massert(initialized(),"you are trying to use an MPI function, but MPI is not initialized");
diff --git a/src/tools/DynamicList.h b/src/tools/DynamicList.h
index 3cf79d82d5be7fabab519009c45a6436acf62a68..2f006dcf57ec847851de642a7cb219fdbe52700f 100644
--- a/src/tools/DynamicList.h
+++ b/src/tools/DynamicList.h
@@ -254,9 +254,8 @@ void DynamicList<T>::setupMPICommunication( Communicator& comm ){
 
 template <typename T>
 int DynamicList<T>::getIndexOfElement( const T& t ) const {
-  bool found=false;
   for(unsigned i=0;i<all.size();++i){
-     if( t==all[i] ){ found=true; return i; }
+     if( t==all[i] ){return i; }
   }
   plumed_merror("Could not find an element in the dynamic list");
   return 0;
diff --git a/src/tools/ERMSD.cpp b/src/tools/ERMSD.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6e41d3a1af7c2d98469c7569b9b62e40a4fdfb53
--- /dev/null
+++ b/src/tools/ERMSD.cpp
@@ -0,0 +1,332 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
+/*
+ This vast majority of the source code in this file was writting by
+ Sandro Bottaro with some help from Giovanni Bussi
+*/
+
+#include "ERMSD.h"
+#include "PDB.h"
+#include "Matrix.h"
+#include "Tensor.h"
+
+#include "Pbc.h"
+#include <cmath>
+#include <iostream>
+
+
+using namespace std;
+namespace PLMD{
+
+     
+     void ERMSD::clear(){
+          reference_mat.clear();
+     }
+
+     //void ERMSD::calcLcs(const vector<Vector> & positions, vector<Vector> &)
+
+     void ERMSD::setReference(const vector<Vector> & reference, const std::vector<unsigned> & pairs_vec, double mycutoff){
+
+          
+          natoms = reference.size();
+          nresidues = natoms/3;
+          unsigned npairs = pairs_vec.size()/2;
+          pairs.resize(npairs);
+          //for(unsigned i=0;i<2*npairs;++i) {
+          //     std::cout << "CCC " << pairs_vec[i] << " ";
+          //}               
+          for(unsigned i=0;i<npairs;++i) {
+
+               pairs[i].first = pairs_vec[2*i];
+               pairs[i].second = pairs_vec[2*i+1];
+          }
+
+          cutoff = mycutoff;
+          std::vector<TensorGeneric<4,3> > deri;
+          deri.resize(natoms*natoms);
+          reference_mat.resize(nresidues*nresidues);
+          Pbc fake_pbc;
+
+          
+          calcMat(reference,fake_pbc,reference_mat,deri);
+          
+     }
+     
+
+     bool ERMSD::inPair(unsigned i, unsigned j){
+
+          //return true;
+          if(pairs.size()==0) return true;
+          for(unsigned idx=0;idx<pairs.size();idx++){
+               //std::cout << "AAA " << pairs[idx][0] << " " << pairs[idx][1] << "\n";
+               if(pairs[idx].first == i && pairs[idx].second == j) return true;
+               if(pairs[idx].second == i && pairs[idx].first == j) return true;
+          }
+          return false;
+     }
+//double ERMSD::calculate(const std::vector<Vector> & positions,
+//                        std::vector<Vector> &derivatives, Tensor& virial) const {
+
+// Pbc fake_pbc;
+// return ERMSD::calculate(positions,fake_pbc,derivatives,virial,false);
+// }
+     
+
+
+     void ERMSD::calcMat(const std::vector<Vector> & positions,const Pbc& pbc, std::vector<Vector4d> &mat, std::vector<TensorGeneric<4,3> > &Gderi) {
+                    
+          std::vector<Vector3d> pos;
+          pos.resize(3*nresidues);
+
+          std::vector<Tensor3d> deri;
+          deri.resize(nresidues*9);
+
+          std::vector<Vector> centers;
+          centers.resize(nresidues);
+          
+          unsigned at_idx = 0;
+          unsigned idx_deri = 0;
+
+          Tensor da_dxa = (2./3.)*Tensor::identity();
+          Tensor da_dxb = -(1./3.)*Tensor::identity();
+          Tensor da_dxc = -(1./3.)*Tensor::identity();
+
+          Tensor db_dxa = -(1./3.)*Tensor::identity();
+          Tensor db_dxb = (2./3.)*Tensor::identity();
+          Tensor db_dxc = -(1./3.)*Tensor::identity();
+          
+          // Form factors - should this be somewhere else?
+          
+          double w = 1./3.;
+          Vector form_factor = Vector(2.0,2.0,1.0/0.3);
+
+          for(unsigned res_idx=0;res_idx<natoms/3;res_idx++){
+               
+               
+               at_idx = 3*res_idx;
+               //center
+               for (unsigned j=0;j<3;j++){
+                    centers[res_idx] += w*positions[at_idx+j];
+               }
+               
+               Vector3d a = delta(centers[res_idx],positions[at_idx]);
+               Vector3d b = delta(centers[res_idx],positions[at_idx+1]);
+               Vector3d d = crossProduct(a,b);
+               double ianorm = 1./a.modulo();
+               double idnorm = 1./d.modulo();
+
+               // X vector: COM-C2
+               pos[at_idx] = a*ianorm;
+               // Z versor: C2 x (COM-C4/C6)
+               pos[at_idx+2] = d*idnorm;
+               // Y versor: Z x Y
+               pos[at_idx+1] = crossProduct(pos[at_idx+2],pos[at_idx]);
+
+               // Derivatives ////////
+               Tensor3d t1 = ianorm*(Tensor::identity()-extProduct(pos[at_idx],pos[at_idx]));
+               // dv1/dxa
+               deri[idx_deri] = (2./3. )*t1;
+               // dv1/dxb
+               deri[idx_deri+3] = -(1./3.)*t1;
+               // dv1/dxc
+               deri[idx_deri+6] = -(1./3.)*t1;
+               
+               Tensor dd_dxa =  VcrossTensor(a,db_dxa) -VcrossTensor(b,da_dxa);
+               Tensor dd_dxb =  VcrossTensor(a,db_dxb)-VcrossTensor(b,da_dxb);
+               Tensor dd_dxc =  VcrossTensor(a,db_dxc)-VcrossTensor(b,da_dxc);
+               
+               // dv3/dxa
+               deri[idx_deri+2] = deriNorm(d,dd_dxa);
+               // dv3/dxb
+               deri[idx_deri+5] = deriNorm(d,dd_dxb);
+               // dv3/dxc
+               deri[idx_deri+8] = deriNorm(d,dd_dxc);
+               
+               // dv2/dxa = dv3/dxa cross v1 + v3 cross dv1/dxa
+               deri[idx_deri+1] =  (VcrossTensor(deri[idx_deri+2],pos[at_idx]) + \
+                                    VcrossTensor(pos[at_idx+2],deri[idx_deri]));
+               // dv2/dxb
+               deri[idx_deri+4] =  (VcrossTensor(deri[idx_deri+5],pos[at_idx]) + \
+                                    VcrossTensor(pos[at_idx+2],deri[idx_deri+3]));
+               // dv2/dxc
+               deri[idx_deri+7] =  (VcrossTensor(deri[idx_deri+8],pos[at_idx]) + \
+                                    VcrossTensor(pos[at_idx+2],deri[idx_deri+6]));
+               
+               idx_deri += 9;
+               // End derivatives ///////
+
+          }
+
+          
+          // Initialization (unnecessary?)
+          for (unsigned i1=0;i1<nresidues*nresidues;i1++){
+               for (unsigned i2=0;i2<4;i2++){
+                    mat[i1][i2] = 0.0;
+               }
+          }
+
+          double maxdist = cutoff/form_factor[0];  
+          double gamma = pi/cutoff;
+          unsigned idx;
+          unsigned idx1 = 0;          
+          // Calculate mat
+          for (unsigned i=0;i<nresidues;i++){
+               for (unsigned j=0;j<nresidues;j++){
+
+                    // skip i==j
+                    if(inPair(i,j) and i != j){
+                         //if(i!=j){
+                         
+
+                         // Calculate normal distance first 
+                         Vector diff = delta(centers[i],centers[j]);
+                         double d1 = diff.modulo();
+                         //std::cout << inPair(i,j) << " " << i << " " << j << " "<< d1 <<"\n";                         
+                         //std::cout << inPair(i,j) << " " << i << " " << j << " "<< d1 <<"\n";                         
+                         if(d1<maxdist){
+
+                              // calculate r_tilde_ij 
+                              Vector3d rtilde;
+                              for (unsigned k=0;k<3;k++){
+                                   for (unsigned l=0;l<3;l++){
+                                        rtilde[l] += pos[3*i+l][k]*diff[k]*form_factor[l];
+                                   }
+                              }
+                              double rtilde_norm = rtilde.modulo();
+
+                              double irnorm = 1./rtilde_norm;
+                              
+                              // ellipsoidal cutoff
+                              if(rtilde_norm < cutoff){
+                                   idx = i*nresidues + j; 
+                                   //std::cout << i << " " << j << " " << rtilde_norm << " " << idx <<"\n";
+                                   
+
+                                   // fill 4d matrix
+                                   double dummy = sin(gamma*rtilde_norm)/(rtilde_norm*gamma); 
+                                   mat[idx][0] = dummy*rtilde[0];
+                                   mat[idx][1] = dummy*rtilde[1];
+                                   mat[idx][2] = dummy*rtilde[2];
+                                   mat[idx][3] = (1.+ cos(gamma*rtilde_norm))/gamma;
+                                   
+                                   // Derivative (drtilde_dx)
+                                   std::vector<Tensor3d> drtilde_dx;
+                                   drtilde_dx.resize(6);
+                                   unsigned pos_idx = 3*i;
+                                   unsigned deri_idx = 9*i;
+                                   for (unsigned at=0;at<3;at++){
+                                        for (unsigned l=0;l<3;l++){
+                                             Vector3d rvec = form_factor[l]*((pos[pos_idx+l])/3.);
+                                             Vector3d vvec = form_factor[l]*(matmul(deri[deri_idx+3*at+l],diff));
+                                             drtilde_dx[at].setRow(l,vvec-rvec);
+                                             drtilde_dx[at+3].setRow(l,rvec);
+                                        }
+                                   }
+                                   
+                                   //std::vector<TensorGeneric<4,3> > dG_dx;
+                                   //dG_dx.resize(6);
+
+                                   double dummy1 = (cos(gamma*rtilde_norm) - dummy);
+                                   
+                                   idx1 = i*nresidues*6 + j*6;
+                                             
+                                   for (unsigned l=0;l<6;l++){
+                                        //std::cout << i << " " << j << " " << idx1 << " " << idx1+l << "\n";
+                                        
+                                        // components 1,2,3 
+                                        // sin(gamma*|rtilde|)/gamma*|rtilde|*d_rtilde +
+                                        // + ((d_rtilde*r_tilde/r_tilde^2) out r_tilde)*
+                                        // (cos(gamma*|rtilde| - sin(gamma*|rtilde|)/gamma*|rtilde|))
+                                        Vector3d rdr = matmul(rtilde,drtilde_dx[l]);
+                                        Tensor tt = dummy*drtilde_dx[l] + (dummy1*irnorm*irnorm)*Tensor(rtilde,rdr);
+                                        for (unsigned m=0;m<3;m++){
+                                             // Transpose here
+                                             //dG_dx[l].setRow(m,tt.getRow(m));
+                                             Gderi[idx1+l].setRow(m,tt.getRow(m));
+                                        }
+                                        // component 4 
+                                        // - sin(gamma*|rtilde|)/|rtilde|*(r_tilde*d_rtilde)
+                                        //dG_dx[l].setRow(3,-dummy*gamma*rdr);
+                                        Gderi[idx1+l].setRow(3,-dummy*gamma*rdr);
+                                   }
+                                   
+                                   
+
+                                   
+                              }
+                         }
+                    }
+                    
+               }
+          }
+          
+     }
+     
+
+     double ERMSD::calculate(const std::vector<Vector> & positions,const Pbc& pbc,\
+                             std::vector<Vector> &derivatives, Tensor& virial) {
+
+
+     double ermsd=0.; 
+     std::vector<Vector4d> mat;
+     mat.resize(nresidues*nresidues);
+
+     std::vector<TensorGeneric<4,3> > Gderi;
+     Gderi.resize(natoms*natoms);
+     
+     calcMat(positions,pbc,mat,Gderi);
+     
+     unsigned idx1 = 0;
+     for(unsigned i=0;i<nresidues;i++){
+          for(unsigned j=0;j<nresidues;j++){
+               unsigned ii = i*nresidues + j;
+
+               Vector4d dd = delta(reference_mat[ii],mat[ii]);
+               double val = dd.modulo2();
+               //std::cout << "AAA " << i << " " << j << " " << ii << " "<< val << "\n";
+               
+               if(val>0.0 && i!=j){
+                         
+                    for(unsigned k=0;k<3;k++){
+                         idx1 = i*nresidues*6 + j*6 + k;
+
+                         derivatives[3*i+k] += matmul(dd,Gderi[idx1]);
+                         derivatives[3*j+k] += matmul(dd,Gderi[idx1+3]);
+                    }
+                    ermsd += val;
+               }
+          }
+     }
+
+     //std::cout << ermsd << " ";
+     //if(pairs.size()!=0) nresidues=pairs.size();
+     //std::cout << ermsd << " " << nresidues;
+     ermsd = sqrt(ermsd/nresidues);
+     double iermsd = 1.0/(ermsd*nresidues);
+     for(unsigned i=0;i<natoms;++i){derivatives[i] *= iermsd;}
+     
+     return ermsd;
+}
+     
+
+}
diff --git a/src/tools/ERMSD.h b/src/tools/ERMSD.h
new file mode 100644
index 0000000000000000000000000000000000000000..cc4abcd3828f9dcfa4fb1a76e5c1f3af344929a5
--- /dev/null
+++ b/src/tools/ERMSD.h
@@ -0,0 +1,72 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2016 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_tools_ERMSD_h
+#define __PLUMED_tools_ERMSD_h
+
+#include "Tensor.h"
+#include "Vector.h"
+#include <vector>
+#include <limits>
+#include <string>
+#include <map>
+#include <utility>
+
+namespace PLMD{
+
+class PDB;
+class Pbc;
+
+/// A class that implements ERMSD calculations
+class ERMSD {
+     //std::map< std::pair <unsigned,unsigned> , double> targets;
+     //unsigned natoms;
+     std::vector<Vector4d> reference_mat;
+     unsigned natoms;
+     unsigned nresidues;
+     std::vector<std::pair <unsigned,unsigned> > pairs;
+     double cutoff;
+
+  public:
+/// Constructor
+     ERMSD(): natoms(0),nresidues(0), cutoff(0.0) {}
+
+/// clear the structure
+     void clear();
+
+     bool inPair(unsigned i, unsigned j);
+
+/// set reference coordinates
+     void setReference(const std::vector<Vector> & reference, const std::vector<unsigned> & pairs_vec,double mycutoff=0.24);
+
+     void calcMat(const std::vector<Vector> & positions, const Pbc& pbc,std::vector<Vector4d> &mat,std::vector<TensorGeneric<4,3> > & Gderivatives);
+
+/// Compute ermsd ( no pbc )
+//  double calculate(const std::vector<Vector> & positions,
+//                   std::vector<Vector> &derivatives, Tensor& virial) const ;
+/// Compute ermsd ( with pbc )
+     double calculate(const std::vector<Vector>& positions, const Pbc& pbc,std::vector<Vector> &derivatives, Tensor& virial);
+};
+     
+}
+
+#endif
+
diff --git a/src/tools/Grid.cpp b/src/tools/Grid.cpp
index b263ae92cc741599352fa121b47544481d67fda4..4cf1ed520274595fe1bf7a5aa6ed5523e80a54dd 100644
--- a/src/tools/Grid.cpp
+++ b/src/tools/Grid.cpp
@@ -39,12 +39,12 @@
 using namespace std;
 namespace PLMD{
 
-Grid::Grid(const std::string& funcl, std::vector<Value*> args, const vector<std::string> & gmin, 
+Grid::Grid(const std::string& funcl, const std::vector<Value*> & args, const vector<std::string> & gmin, 
            const vector<std::string> & gmax, const vector<unsigned> & nbin, bool dospline, bool usederiv, bool doclear){
 // various checks
- plumed_massert(args.size()==gmin.size(),"grid dimensions in input do not match number of arguments");
- plumed_massert(args.size()==nbin.size(),"grid dimensions in input do not match number of arguments");
- plumed_massert(args.size()==gmax.size(),"grid dimensions in input do not match number of arguments");
+ plumed_massert(args.size()==gmin.size(),"grid min dimensions in input do not match number of arguments");
+ plumed_massert(args.size()==nbin.size(),"number of bins on input do not match number of arguments");
+ plumed_massert(args.size()==gmax.size(),"grid max dimensions in input do not match number of arguments");
  unsigned dim=gmax.size(); 
  std::vector<std::string> names; 
  std::vector<bool> isperiodic; 
@@ -591,7 +591,7 @@ void Grid::writeCubeFile(OFile& ofile, const double& lunit){
   }
 }
 
-Grid* Grid::create(const std::string& funcl, std::vector<Value*> args, IFile& ifile, 
+Grid* Grid::create(const std::string& funcl, const std::vector<Value*> & args, IFile& ifile, 
                    const vector<std::string> & gmin,const vector<std::string> & gmax, 
                    const vector<unsigned> & nbin,bool dosparse, bool dospline, bool doder){
   Grid* grid=Grid::create(funcl,args,ifile,dosparse,dospline,doder);
@@ -609,7 +609,7 @@ Grid* Grid::create(const std::string& funcl, std::vector<Value*> args, IFile& if
   return grid;
 }
 
-Grid* Grid::create(const std::string& funcl, std::vector<Value*> args, IFile& ifile, bool dosparse, bool dospline, bool doder)
+Grid* Grid::create(const std::string& funcl, const std::vector<Value*> & args, IFile& ifile, bool dosparse, bool dospline, bool doder)
 {
  Grid* grid=NULL;
  unsigned nvar=args.size(); bool hasder=false; std::string pstring;
diff --git a/src/tools/Grid.h b/src/tools/Grid.h
index cf3472101b1ac5ecf5c993ab3b8f3c161e2c6fe4..e423e332ffe87147db93b3cc46f79ffd767ee221 100644
--- a/src/tools/Grid.h
+++ b/src/tools/Grid.h
@@ -99,7 +99,7 @@ public:
  /// clear grid
  virtual void clear();
  /// this constructor here is Value-aware  
- Grid(const std::string& funcl, std::vector<Value*> args, const std::vector<std::string> & gmin, 
+ Grid(const std::string& funcl, const std::vector<Value*> & args, const std::vector<std::string> & gmin, 
       const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin, bool dospline, 
       bool usederiv, bool doclear=true);
  /// this constructor here is not Value-aware  
@@ -150,9 +150,9 @@ public:
  void writeHeader(OFile& file);
 
 /// read grid from file
- static Grid* create(const std::string&,std::vector<Value*>,IFile&,bool,bool,bool);
+ static Grid* create(const std::string&,const std::vector<Value*>&,IFile&,bool,bool,bool);
 /// read grid from file and check boundaries are what is expected from input
- static Grid* create(const std::string&, std::vector<Value*>, IFile&,
+ static Grid* create(const std::string&,const std::vector<Value*>&, IFile&,
                      const std::vector<std::string>&,const std::vector<std::string>&,
                      const std::vector<unsigned>&,bool,bool,bool); 
 /// get grid size
@@ -229,7 +229,7 @@ class SparseGrid : public Grid
  void clear(); 
  
  public:
- SparseGrid(const std::string& funcl, std::vector<Value*> args, const std::vector<std::string> & gmin, 
+ SparseGrid(const std::string& funcl, const std::vector<Value*> & args, const std::vector<std::string> & gmin, 
             const std::vector<std::string> & gmax, 
             const std::vector<unsigned> & nbin, bool dospline, bool usederiv):
             Grid(funcl,args,gmin,gmax,nbin,dospline,usederiv,false){}
diff --git a/src/tools/MolDataClass.cpp b/src/tools/MolDataClass.cpp
index 01adb71fbaf097ec58092470c7c4aae284857548..49f0e0fac073b45827cb09fe1eff121c743d78e4 100644
--- a/src/tools/MolDataClass.cpp
+++ b/src/tools/MolDataClass.cpp
@@ -368,6 +368,15 @@ void MolDataClass::specialSymbol( const std::string& type, const std::string& sy
           numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("N7",resnum,chainid));
           numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C8",resnum,chainid));
         } else plumed_error();
+      } else if( name=="lcs" ) {
+        numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C2",resnum,chainid));
+        if(basetype=="T" || basetype=="U" || basetype=="C"){
+          numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C4",resnum,chainid));
+          numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C6",resnum,chainid));
+        } else if(basetype=="G" || basetype=="A"){
+          numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C6",resnum,chainid));
+          numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("C4",resnum,chainid));
+        } else plumed_error(); 
       } else numbers.push_back(mypdb.getNamedAtomFromResidueAndChain(name,resnum,chainid));
     }
   }
diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp
index 38f1136058b5f4eca2048e8a08d870b9d4424924..3cd3de1761a8ca498143e67957b946923f652c5c 100644
--- a/src/tools/PDB.cpp
+++ b/src/tools/PDB.cpp
@@ -296,5 +296,14 @@ Log& operator<<(Log& ostr, const PDB&  pdb){
    return ostr;
 }
 
+Vector PDB::getPosition(AtomNumber a)const{
+     std::map<AtomNumber,unsigned>::const_iterator p;
+     p=number2index.find(a);
+     if(p==number2index.end()) plumed_merror("atom not available");
+     else return positions[p->second];
+}
+
+
+
 }
 
diff --git a/src/tools/PDB.h b/src/tools/PDB.h
index 5d1ee0e8559e80c206781a4b2cd516cdd13129aa..fdea48ce031602eb9522e3eb50482b7a4cc8c0de 100644
--- a/src/tools/PDB.h
+++ b/src/tools/PDB.h
@@ -108,6 +108,8 @@ public:
   unsigned getNumberOfAtomBlocks() const ;
 /// Set the position array
   void setPositions(const std::vector<Vector> &v);
+/// Access to the position array
+  Vector getPosition(AtomNumber a)const;
 };
 
 }
diff --git a/src/tools/RMSD.cpp b/src/tools/RMSD.cpp
index e10d90dcefe45a9c66eaba9220932b923ba88876..481857670084b944dfd59ddadb8c8028081d2420 100644
--- a/src/tools/RMSD.cpp
+++ b/src/tools/RMSD.cpp
@@ -35,12 +35,12 @@ RMSD::RMSD() : alignmentMethod(SIMPLE),reference_center_is_calculated(false),ref
 /// general method to set all the rmsd property at once by using a pdb where occupancy column sets the weights for the atoms involved in the 
 /// alignment and beta sets the weight that are used for calculating the displacement. 
 ///
-void RMSD::set(const PDB&pdb, string mytype, bool remove_center, bool normalize_weights ){
+void RMSD::set(const PDB&pdb, const string & mytype, bool remove_center, bool normalize_weights ){
 
  	set(pdb.getOccupancy(),pdb.getBeta(),pdb.getPositions(),mytype,remove_center,normalize_weights);
 
 }
-void RMSD::set(const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & reference , string mytype, bool remove_center, bool normalize_weights ){
+void RMSD::set(const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & reference , const string & mytype, bool remove_center, bool normalize_weights ){
 
         setReference(reference); // this by default remove the com and assumes uniform weights
         setAlign(align, normalize_weights, remove_center); // this recalculates the com with weights. If remove_center=false then it restore the center back
@@ -49,7 +49,7 @@ void RMSD::set(const std::vector<double> & align, const std::vector<double> & di
 
 }
 
-void RMSD::setType(string mytype){
+void RMSD::setType(const string & mytype){
 
 	alignmentMethod=SIMPLE; // initialize with the simplest case: no rotation
 	if (mytype=="SIMPLE"){
diff --git a/src/tools/RMSD.h b/src/tools/RMSD.h
index 8bed63cb25d27a3cad50cbc1a6163f9d93aaf126..8e1a8851a17968bc4268f5c8f67b824c3942a32f 100644
--- a/src/tools/RMSD.h
+++ b/src/tools/RMSD.h
@@ -100,11 +100,11 @@ public:
 /// clear the structure
   void clear();
 /// set reference, align and displace from input pdb structure: evtl remove com from the initial structure and normalize the input weights from the pdb 
-  void set(const PDB&, std::string mytype, bool remove_center=true, bool normalize_weights=true);
+  void set(const PDB&,const std::string & mytype, bool remove_center=true, bool normalize_weights=true);
 /// set align displace reference and type from input vectors
-  void set(const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & reference , std::string mytype, bool remove_center=true , bool normalize_weights=true );
+  void set(const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & reference ,const std::string & mytype, bool remove_center=true , bool normalize_weights=true );
 /// set the type of alignment we are doing
-  void setType(std::string mytype);
+  void setType(const std::string & mytype);
 /// set reference coordinates, remove the com by using uniform weights
   void setReference(const std::vector<Vector> & reference);
 /// set weights and remove the center from reference with normalized weights. If the com has been removed, it resets to the new value
diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp
index dc40cf9d2852c98b9836e7c776c7bdb2a7ad3919..7a1caeabac609822533f92649f98d9be605651b1 100644
--- a/src/tools/SwitchingFunction.cpp
+++ b/src/tools/SwitchingFunction.cpp
@@ -178,8 +178,13 @@ void SwitchingFunction::set(const std::string & definition,std::string& errormsg
   shift=0.0;
   init=true;
 
-  Tools::parse(data,"D_0",d0);
-  Tools::parse(data,"D_MAX",dmax);
+  bool present;
+
+  present=Tools::findKeyword(data,"D_0");
+  if(present && !Tools::parse(data,"D_0",d0)) errormsg="could not parse D_0";
+
+  present=Tools::findKeyword(data,"D_MAX");
+  if(present && !Tools::parse(data,"D_MAX",dmax)) errormsg="could not parse D_MAX";
   dmax_2=dmax*dmax;
   bool dostretch=false;
   Tools::parseFlag(data,"STRETCH",dostretch); // this is ignored now
@@ -201,13 +206,17 @@ void SwitchingFunction::set(const std::string & definition,std::string& errormsg
     type=rational;
     nn=6;
     mm=0;
-    Tools::parse(data,"NN",nn);
-    Tools::parse(data,"MM",mm);
+    present=Tools::findKeyword(data,"NN");
+    if(present && !Tools::parse(data,"NN",nn)) errormsg="could not parse NN";
+    present=Tools::findKeyword(data,"MM");
+    if(present && !Tools::parse(data,"MM",mm)) errormsg="could not parse MM";
     if(mm==0) mm=2*nn;
   } else if(name=="SMAP"){
     type=smap;
-    Tools::parse(data,"A",a);
-    Tools::parse(data,"B",b);
+    present=Tools::findKeyword(data,"A");
+    if(present && !Tools::parse(data,"A",a)) errormsg="could not parse A";
+    present=Tools::findKeyword(data,"B");
+    if(present && !Tools::parse(data,"B",b)) errormsg="could not parse B";
     c=pow(2., static_cast<double>(a)/static_cast<double>(b) ) - 1; 
     d = -static_cast<double>(b) / static_cast<double>(a);
   } 
@@ -215,8 +224,10 @@ void SwitchingFunction::set(const std::string & definition,std::string& errormsg
     type=nativeq; 
     beta = 50.0;  // nm-1
     lambda = 1.8; // unitless
-    Tools::parse(data, "BETA", beta);
-    Tools::parse(data, "LAMBDA", lambda);
+    present=Tools::findKeyword(data,"BETA");
+    if(present && !Tools::parse(data, "BETA", beta)) errormsg="could not parse BETA";
+    present=Tools::findKeyword(data,"LAMBDA");
+    if(present && !Tools::parse(data, "LAMBDA", lambda)) errormsg="could not parse LAMBDA";
     bool found_ref=Tools::parse(data,"REF",ref); // nm
     if(!found_ref) errormsg="REF (reference disatance) is required for native Q";
 
diff --git a/src/tools/Tensor.h b/src/tools/Tensor.h
index ecb30d0bd64a820641d69e0772c6a7dbfdfa1e9a..8e95e21b9343331ee2358cc30aecaaf8a39bc565 100644
--- a/src/tools/Tensor.h
+++ b/src/tools/Tensor.h
@@ -171,6 +171,10 @@ public:
   friend TensorGeneric<n_,m_> extProduct(const VectorGeneric<n>&,const VectorGeneric<m>&);
   friend TensorGeneric<3,3> dcrossDv1(const VectorGeneric<3>&,const VectorGeneric<3>&);
   friend TensorGeneric<3,3> dcrossDv2(const VectorGeneric<3>&,const VectorGeneric<3>&);
+  friend TensorGeneric<3,3> VcrossTensor(const VectorGeneric<3>&,const TensorGeneric<3,3>&);
+  friend TensorGeneric<3,3> VcrossTensor(const TensorGeneric<3,3>&,const VectorGeneric<3>&);
+/// Derivative of a normalized vector
+  friend TensorGeneric<3,3> deriNorm(const VectorGeneric<3>&,const TensorGeneric<3,3>&);
 /// << operator.
 /// Allows printing tensor `t` with `std::cout<<t;`
   template<unsigned n_,unsigned m_>
@@ -178,8 +182,6 @@ public:
 };
 
 template<unsigned n,unsigned m>
-// notice that d[] is initialized in LoopUnroller<n*m>::_zero(d);
-// cppcheck-suppress uninitMemberVar
 TensorGeneric<n,m>::TensorGeneric(){
   LoopUnroller<n*m>::_zero(d);
 }
@@ -468,6 +470,33 @@ typedef TensorGeneric<4,4> Tensor4d;
 /// \ingroup TOOLBOX
 typedef Tensor3d Tensor;
 
+inline
+TensorGeneric<3,3> VcrossTensor(const VectorGeneric<3>&v1,const TensorGeneric<3,3>&v2){
+
+     TensorGeneric<3,3> t;
+     for(unsigned i=0;i<3;i++){
+          t.setRow(i,matmul(dcrossDv2(v1,v1),v2.getRow(i)));
+     }
+     return t;
+}
+
+inline
+TensorGeneric<3,3> VcrossTensor(const TensorGeneric<3,3>&v2,const VectorGeneric<3>&v1){
+     TensorGeneric<3,3> t;
+     for(unsigned i=0;i<3;i++){
+          t.setRow(i,-matmul(dcrossDv2(v1,v1),v2.getRow(i)));
+     }
+     return t;
+}
+
+
+inline
+TensorGeneric<3,3> deriNorm(const VectorGeneric<3>&v1,const TensorGeneric<3,3>&v2){
+  // delta(v) = delta(v1/v1.norm) = 1/v1.norm*(delta(v1) - (v.delta(v1))cross v;
+  double over_norm = 1./v1.modulo();
+  return over_norm*(v2 - over_norm*over_norm*(extProduct(matmul(v2,v1),v1)));
+}
+  
 
 
 
diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp
index 85e325cc512f5aadf419eda0e26283d2fa741f9e..8a3d1cf4fdf0a1f95e1aa0e676a682debc84aa73 100644
--- a/src/tools/Tools.cpp
+++ b/src/tools/Tools.cpp
@@ -30,48 +30,37 @@
 using namespace std;
 namespace PLMD{
 
-bool Tools::convert(const string & str,int & t){
+template<class T>
+bool Tools::convertToAny(const string & str,T & t){
         istringstream istr(str.c_str());
-        bool ok=istr>>t;
+        bool ok=static_cast<bool>(istr>>t);
         if(!ok) return false;
         string remaining;
         istr>>remaining;
         return remaining.length()==0;
 }
 
+bool Tools::convert(const string & str,int & t){
+        return convertToAny(str,t);
+}
+
 bool Tools::convert(const string & str,long int & t){
-        istringstream istr(str.c_str());
-        bool ok=istr>>t;
-        if(!ok) return false;
-        string remaining;
-        istr>>remaining;
-        return remaining.length()==0;
+        return convertToAny(str,t);
 }
 
 bool Tools::convert(const string & str,unsigned & t){
-        istringstream istr(str.c_str());
-        bool ok=istr>>t;
-        if(!ok) return false;
-        string remaining;
-        istr>>remaining;
-        return remaining.length()==0;
+        return convertToAny(str,t);
 }
 
 bool Tools::convert(const string & str,AtomNumber &a){
-  int i;
+  unsigned i;
   bool r=convert(str,i);
   if(r) a.setSerial(i);
   return r;
 }
 
-bool Tools::convert(const string & str,float & t){
-  double tt;
-  bool r=convert(str,tt);
-  t=double(tt);
-  return r;
-}
-
-bool Tools::convert(const string & str,double & t){
+template<class T>
+bool Tools::convertToReal(const string & str,T & t){
         if(str=="PI" || str=="+PI" || str=="+pi" || str=="pi"){
           t=pi; return true;
         } else if(str=="-PI" || str=="-pi"){
@@ -80,7 +69,7 @@ bool Tools::convert(const string & str,double & t){
            std::size_t pi_start=str.find_first_of("PI");
            if(str.substr(pi_start)!="PI") return false;
            istringstream nstr(str.substr(0,pi_start)); 
-           double ff=0.0; bool ok=nstr>>ff;
+           T ff=0.0; bool ok=static_cast<bool>(nstr>>ff);
            if(!ok) return false; 
            t=ff*pi;
            std::string remains; nstr>>remains;
@@ -89,20 +78,29 @@ bool Tools::convert(const string & str,double & t){
            std::size_t pi_start=str.find_first_of("pi");
            if(str.substr(pi_start)!="pi") return false;
            istringstream nstr(str.substr(0,pi_start));
-           double ff=0.0; bool ok=nstr>>ff;
+           T ff=0.0; bool ok=static_cast<bool>(nstr>>ff);
            if(!ok) return false;
            t=ff*pi;
            std::string remains; nstr>>remains;
            return remains.length()==0;
+        } else if(str=="NAN"){
+           t=NAN;
+           return true;
         }
-        istringstream istr(str.c_str());
-        bool ok=istr>>t;
-        if(!ok) return false;
-        string remaining;
-        istr>>remaining;
-        return remaining.length()==0;
+        return convertToAny(str,t);
+}
+
+bool Tools::convert(const string & str,float & t){
+           return convertToReal(str,t);
 }
 
+bool Tools::convert(const string & str,double & t){
+           return convertToReal(str,t);
+}
+
+bool Tools::convert(const string & str,long double & t){
+           return convertToReal(str,t);
+}
 
 bool Tools::convert(const string & str,string & t){
         t=str;
@@ -292,7 +290,7 @@ vector<string> Tools::ls(const string&d){
 // (portability) Non reentrant function 'readdir' called. For threadsafe applications it is recommended to use the reentrant replacement function 'readdir_r'.
 // since we use it only if readdir_r is not available, I suppress the warning
 // GB
-// cppcheck-suppress nonreentrantFunctionsreaddir
+// cppcheck-suppress readdirCalled
       res=readdir(dir);
 #endif
       if(!res) break;
@@ -326,5 +324,14 @@ bool Tools::startWith(const std::string & full,const std::string &start){
   return (full.substr(0,start.length())==start);
 }
 
+bool Tools::findKeyword(const std::vector<std::string>&line,const std::string&key){
+  const std::string search(key+"=");
+  for(vector<string>::const_iterator p=line.begin();p!=line.end();++p){
+    if(startWith(*p,search)) return true;
+  }
+  return false;
+}
+
+
 
 }
diff --git a/src/tools/Tools.h b/src/tools/Tools.h
index f4b00e9266b55623c5c8203b654e94989affb2bf..bb9153adba7f84e9759497567f325076d723e885 100644
--- a/src/tools/Tools.h
+++ b/src/tools/Tools.h
@@ -50,6 +50,13 @@ const double pi(3.14159265358979323846264338327950288419716939937510582097494459
 /// \ingroup TOOLBOX
 /// Empty class which just contains several (static) tools
 class Tools{
+/// class to convert a string to a generic type T
+  template<class T>
+  static bool convertToAny(const std::string & str,T &t);
+/// class to convert a string to a real type T.
+/// T should be either float, double, or long double
+  template<class T>
+  static bool convertToReal(const std::string & str,T &t);
 public:
 /// Split the line in words using separators.
 /// It also take into account parenthesis. Outer parenthesis found are removed from
@@ -65,6 +72,8 @@ public:
   static bool getParsedLine(IFile&ifile,std::vector<std::string> & line);
 /// Convert a string to a double, reading it
   static bool convert(const std::string & str,double & t);
+/// Convert a string to a long double, reading it
+  static bool convert(const std::string & str,long double & t);
 /// Convert a string to a float, reading it
   static bool convert(const std::string & str,float & t);
 /// Convert a string to a int, reading it
@@ -101,6 +110,8 @@ public:
   static bool parseVector(std::vector<std::string>&line,const std::string&key,std::vector<T>&val);
 /// Find a keyword without arguments on the input line
   static bool parseFlag(std::vector<std::string>&line,const std::string&key,bool&val);
+/// Find a keyword on the input line, just reporting if it exists or not
+  static bool findKeyword(const std::vector<std::string>&line,const std::string&key);
 /// Interpret atom ranges
   static void interpretRanges(std::vector<std::string>&);
 /// Remove duplicates from a vector of type T 
diff --git a/src/tools/Torsion.cpp b/src/tools/Torsion.cpp
index 05688f499bca161941e33cb24a60e3847642adf5..d124986007d0f091f38c01f60a57455fd093c7f9 100644
--- a/src/tools/Torsion.cpp
+++ b/src/tools/Torsion.cpp
@@ -48,7 +48,7 @@ double Torsion::compute(const Vector& v1,const Vector& v2,const Vector& v3,Vecto
   const Vector b(crossProduct(v3,v2));
   const Tensor db_dv3(dcrossDv1(v3,v2));
   const Tensor db_dv2(dcrossDv2(v3,v2));
-  const double icosangle=1./dotProduct(a,b);
+  const double cosangle=dotProduct(a,b);
   const Vector dcosangle_dv1=matmul(b,da_dv1);
   const Vector dcosangle_dv2=matmul(b,da_dv2) + matmul(a,db_dv2);
   const Vector dcosangle_dv3=matmul(a,db_dv3);
@@ -63,19 +63,14 @@ double Torsion::compute(const Vector& v1,const Vector& v2,const Vector& v3,Vecto
   const Vector dsinangle_dv2=matmul(nv2,dcab_dv2)+matmul(cab,dnv2_v2);
   const Vector dsinangle_dv3=matmul(nv2,dcab_dv3);
 
-  const double x=-sinangle*icosangle;
-  const double scc=sinangle*icosangle*icosangle;
-  const Vector dx_dv1=-dsinangle_dv1*icosangle + scc * dcosangle_dv1;
-  const Vector dx_dv2=-dsinangle_dv2*icosangle + scc * dcosangle_dv2;
-  const Vector dx_dv3=-dsinangle_dv3*icosangle + scc * dcosangle_dv3;
+  const double torsion=std::atan2(-sinangle,cosangle);
+// this is required since v1 and v3 are not normalized:
+  const double invR2=1.0/(cosangle*cosangle+sinangle*sinangle);
 
-  const double torsion=std::atan2(-sinangle,1./icosangle);
-  const double dx=1.0/(1.0+x*x);
+  d1= ( -dsinangle_dv1*cosangle + sinangle * dcosangle_dv1 ) *invR2;
+  d2= ( -dsinangle_dv2*cosangle + sinangle * dcosangle_dv2 ) *invR2;
+  d3= ( -dsinangle_dv3*cosangle + sinangle * dcosangle_dv3 ) *invR2;
 
-  d1= dx * dx_dv1;
-  d2= dx * dx_dv2;
-  d3= dx * dx_dv3;
-  
   return torsion;
 }
 
diff --git a/src/tools/Vector.h b/src/tools/Vector.h
index 648b1a4bd84d79f122237286623a0344de5ffba9..8c3422c2f0bf948898d68c39e67ff80c517e2ea8 100644
--- a/src/tools/Vector.h
+++ b/src/tools/Vector.h
@@ -183,8 +183,6 @@ void VectorGeneric<n>::zero(){
 }
 
 template <unsigned n>
-// notice that d[] is initialized in LoopUnroller<n>::_zero(d)
-// cppcheck-suppress uninitMemberVar
 VectorGeneric<n>::VectorGeneric(){
   LoopUnroller<n>::_zero(d);
 }
diff --git a/src/vesselbase/ActionWithAveraging.cpp b/src/vesselbase/ActionWithAveraging.cpp
index b295bdbc2baf8fbd3d29c2bf50787a357c765da1..e6111a7690bbfbc21f45f18b9578374d0bc58a24 100644
--- a/src/vesselbase/ActionWithAveraging.cpp
+++ b/src/vesselbase/ActionWithAveraging.cpp
@@ -43,10 +43,10 @@ ActionAtomistic(ao),
 ActionWithArguments(ao),
 ActionWithValue(ao),
 ActionWithVessel(ao),
-lweight(0),cweight(0),
 myaverage(NULL),
 useRunAllTasks(false),
-clearstride(0)
+clearstride(0),
+lweight(0),cweight(0)
 {
   if( keywords.exists("CLEAR") ){
       parse("CLEAR",clearstride);
@@ -93,7 +93,7 @@ void ActionWithAveraging::calculateNumericalDerivatives(PLMD::ActionWithValue*){
 }
 
 void ActionWithAveraging::update(){
-  if( getStep()==0 || !onStep() ) return;
+  if( (clearstride!=1 && getStep()==0) || !onStep() ) return;
   // Clear if it is time to reset
   if( myaverage ){
       if( myaverage->wasreset() ) clearAverage();
diff --git a/src/vesselbase/ActionWithAveraging.h b/src/vesselbase/ActionWithAveraging.h
index 4d90431adda2be72a702bff404250405d04355dd..fe33827e76eb954384f284ef4310fd618ff98e76 100644
--- a/src/vesselbase/ActionWithAveraging.h
+++ b/src/vesselbase/ActionWithAveraging.h
@@ -53,19 +53,21 @@ friend class AveragingVessel;
 private:
 /// The vessel which is used to compute averages
   AveragingVessel* myaverage;
-/// This ensures runAllTasks is used
-  bool useRunAllTasks;
-/// The frequency with which to clear the grid
-  unsigned clearstride;
 /// The weights we are going to use for reweighting
   std::vector<Value*> weights;
 /// Are we accumulated the unormalized quantity
   bool unormalised;
 protected:
+/// This ensures runAllTasks is used
+  bool useRunAllTasks;
+/// The frequency with which to clear the grid
+  unsigned clearstride;
 /// The current weight and its logarithm
   double lweight, cweight;
 /// Set the averaging action
   void setAveragingAction( AveragingVessel* av_vessel, const bool& usetasks );
+/// Check if we are using the normalization condition when calculating this quantity
+  bool noNormalization() const ;
 public:
   static void registerKeywords( Keywords& keys );
   explicit ActionWithAveraging( const ActionOptions& );
@@ -76,8 +78,6 @@ public:
   unsigned getNumberOfArguments() const ;
 /// Overwrite ActionWithArguments getArguments() so that we don't return the bias
   std::vector<Value*> getArguments();  
-  void calculate(){}
-  void apply(){}
   void update();
 /// This does the clearing of the action
   virtual void clearAverage();
@@ -101,6 +101,11 @@ std::vector<Value*> ActionWithAveraging::getArguments(){
   return arg_vals;
 }
 
+inline
+bool ActionWithAveraging::noNormalization() const {
+  return unormalised;
+}
+
 }
 }
 #endif
diff --git a/src/vesselbase/AveragingVessel.h b/src/vesselbase/AveragingVessel.h
index cbf6792214efa1fd86ea68ea90fdb504fb6a428e..0d5ad0cfb384e068e1352b64be6d8bd50f1533c5 100644
--- a/src/vesselbase/AveragingVessel.h
+++ b/src/vesselbase/AveragingVessel.h
@@ -62,7 +62,7 @@ public:
 /// Functions for dealing with normalisation constant
  void setNorm( const double& snorm );
  double getNorm() const ;
- bool applyForce(  std::vector<double>& forces ){ return false; } 
+ virtual bool applyForce(  std::vector<double>& forces ){ return false; } 
 };
 
 inline
diff --git a/src/vesselbase/StoreDataVessel.h b/src/vesselbase/StoreDataVessel.h
index 21038763738e48b69f4fa2ea519d8b39a0dcc754..ae75aa6ee3fb6cec1e859499b716ddbf35b7e19b 100644
--- a/src/vesselbase/StoreDataVessel.h
+++ b/src/vesselbase/StoreDataVessel.h
@@ -87,6 +87,8 @@ public:
   virtual unsigned getNumberOfStoredValues() const ;
 /// Get the index to store a particular index inside
   unsigned getStoreIndex( const unsigned& ) const ;
+/// Get the true index of a quantity from the index it is stored in
+  unsigned getTrueIndex( const unsigned& ) const ;
 /// Recalculate one of the base quantities
   void recalculateStoredQuantity( const unsigned& myelm, MultiValue& myvals );
 /// Set a hard cutoff on the weight of an element
@@ -180,6 +182,11 @@ unsigned StoreDataVessel::getStoreIndex( const unsigned& ind ) const {
   plumed_merror("requested task is not active");
 }
 
+inline
+unsigned StoreDataVessel::getTrueIndex( const unsigned& ind ) const {
+  return getAction()->indexOfTaskInFullList[ind];
+}
+
 inline
 void StoreDataVessel::recalculateStoredQuantity( const unsigned& myelem, MultiValue& myvals ){
   getAction()->performTask( myelem, getAction()->getTaskCode(myelem), myvals );
diff --git a/src/vesselbase/Vessel.h b/src/vesselbase/Vessel.h
index c67b0dad7af31f6de5300eeaea9464ccc0b7f4c9..f193e264c0214738b7a5cde5e6a703a0d0ee57bf 100644
--- a/src/vesselbase/Vessel.h
+++ b/src/vesselbase/Vessel.h
@@ -118,6 +118,8 @@ protected:
   double getTolerance() const ;
 /// Return the value of the neighbor list tolerance
   double getNLTolerance() const ;
+/// Return the size of the buffer
+  unsigned getSizeOfBuffer() const ;
 /// Set the size of the data buffer
   void resizeBuffer( const unsigned& n );
 public:
@@ -237,6 +239,11 @@ ActionWithVessel* Vessel::getAction() const {
   return action;
 }
 
+inline
+unsigned Vessel::getSizeOfBuffer() const {
+  return bufsize;
+}
+
 }
 }
 #endif
diff --git a/src/wrapper/Plumed.h b/src/wrapper/Plumed.h
index 1e45258837b27aff04bf2bfb1f0e28db2b5e9eb8..aa3177744eeba57d3def0a883e6d92aa043a715a 100644
--- a/src/wrapper/Plumed.h
+++ b/src/wrapper/Plumed.h
@@ -233,7 +233,7 @@ void plumed_finalize(plumed p);
 /** \relates plumed
     \brief Check if plumed is installed (for runtime binding)
 
-    \return 1 if plumed is installed, to 0 otherwise
+    \return 1 if plumed is installed, 0 otherwise
 */
 int plumed_installed(void);
 
@@ -254,7 +254,7 @@ int plumed_ginitialized(void);
 /** \relates plumed
     \brief Constructor for the global interface.
 
-    \note Equivalent to plumed_create(), but initialize a static global plumed object
+    \note Equivalent to plumed_create(), but initialize the static global plumed object
 */
 void plumed_gcreate(void);
 
@@ -265,14 +265,16 @@ void plumed_gcreate(void);
     \param val The argument. It is declared as const to allow calls like plumed_gcmd("A","B"),
                but for some choice of key it can change the content
 
-    \note Equivalent to plumed_cmd(), but skipping the plumed argument
+    \note Equivalent to plumed_cmd(), but acting on the global plumed object.
+          It thus does not require the plumed object to be specified.
 */
 void plumed_gcmd(const char* key,const void* val);
 
 /** \relates plumed
     \brief Destructor for the global interface.
 
-    \note Equivalent to plumed_finalize(), but skipping the plumed argument
+    \note Equivalent to plumed_finalize(), but acting on the global plumed object.
+          It thus does not require the plumed object to be specified.
 */
 void plumed_gfinalize(void);
 
@@ -283,6 +285,24 @@ void plumed_gfinalize(void);
 
     \param p The C handler
     \param c The FORTRAN handler (a char[32])
+
+    This function can be used to convert a plumed object created in C to
+    a plumed handler that can be used in FORTRAN.
+\verbatim
+#include <plumed/wrapper/Plumed.h>
+int main(int argc,char*argv[]){
+  plumed p;
+  p=plumed_create();
+  char fortran_handler[32];
+  plumed_c2f(p,fortran_handler);
+  printf("DEBUG: this is a string representation for the plumed handler: %s\n",fortran_handler);
+  fortran_routine(fortran_handler);
+  plumed_finalize(p);
+  return 0;
+}
+\endverbatim
+  Here `fortran_routine` is a routine implemented in FORTRAN that manipulates the
+  fortran_handler.
 */
 void   plumed_c2f(plumed p,char* c);
 
@@ -290,6 +310,18 @@ void   plumed_c2f(plumed p,char* c);
     \brief Converts a FORTRAN handler to a C handler
     \param c The FORTRAN handler (a char[32])
     \return The C handler
+
+    This function can be used to convert a plumed object created in FORTRAN
+    to a plumed handler that can be used in C.
+\verbatim
+void c_routine(char handler[32]){
+  plumed p;
+  p=plumed_f2c(handler);
+  plumed_cmd(p,"init",NULL);
+}
+\endverbatim
+  Here `c_routine` is a C function that can be called from FORTRAN
+  and interact with the provided plumed handler.
 */
 plumed plumed_f2c(const char* c);
 
@@ -312,6 +344,9 @@ namespace PLMD {
 */
 
 class Plumed{
+/**
+  C structure.
+*/
   plumed main;
 /**
    keeps track if the object was created from scratch using 
@@ -325,16 +360,19 @@ public:
 /**
    Check if plumed is installed (for runtime binding)
    \return true if plumed is installed, false otherwise
+   \note Equivalent to plumed_installed() but returns a bool
 */
   static bool installed();
 /**
    Check if global-plumed has been initialized
    \return true if global plumed object (see global()) is initialized (i.e. if gcreate() has been
            called), false otherwise.
+   \note Equivalent to plumed_ginitialized() but returns a bool
 */
   static bool ginitialized();
 /**
-   Initialize global-plumed
+   Initialize global-plumed.
+   \note Equivalent to plumed_gcreate()
 */
   static void gcreate();
 /**
@@ -342,6 +380,7 @@ public:
     \param key The name of the command to be executed
     \param val The argument. It is declared as const to allow calls like gcmd("A","B"),
                but for some choice of key it can change the content
+   \note Equivalent to plumed_gcmd()
 */
   static void gcmd(const char* key,const void* val);
 /**
@@ -354,7 +393,8 @@ public:
 */
   static Plumed global();
 /**
-   Constructor
+   Constructor.
+  \note Performs the same task a plumed_create()
 */
   Plumed();
 /**
@@ -407,6 +447,7 @@ public:
     \param key The name of the command to be executed
     \param val The argument. It is declared as const to allow calls like p.cmd("A","B"),
                but for some choice of key it can change the content
+    \note Equivalent to plumed_cmd()
 */
   void cmd(const char*key,const void*val=NULL);
 /**
diff --git a/user-doc/Colvar.txt b/user-doc/Colvar.txt
index 9a8f7215b33e0027287d19a0c2bfaf7f564afc52..2174b1c8b7ccc19df9b09d1bfa6dfe1a31da26ff 100644
--- a/user-doc/Colvar.txt
+++ b/user-doc/Colvar.txt
@@ -10,7 +10,7 @@ implemented in PLUMED - there values can be monitored using \ref PRINT, \ref Fun
 or they can be analyzed or biased using the \ref Analysis and \ref Bias "Biasing" methods implemented in PLUMED.
 Before doing any of these things however we first have to tell PLUMED how to calculate them.
 
-The simplest collective variables that are implemented in PLUMED 2 take in a
+The simplest collective variables that are implemented in PLUMED take in a
 set of atomic positions and output one or multiple scalar CV values.  Information on these variables is given on the page entitled 
 \ref Colvar while information as to how sets of atoms can be selected
 can be found in the pages on \ref Group.  Please be aware that PLUMED contains implementations of many other collective variables 
@@ -34,7 +34,7 @@ implement all these collective variables without implementing having an unmanigi
 
 \page Colvar CV Documentation
 
-The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED 2.
+The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED.
 
 @COLVAR@
 
diff --git a/user-doc/Intro.txt b/user-doc/Intro.txt
index 8efa883c491ff700c3f6683786ebc3a41f09b4fd..8aeb1a54137af1d75d4a9e687300fa2c1d81621a 100644
--- a/user-doc/Intro.txt
+++ b/user-doc/Intro.txt
@@ -1,63 +1,33 @@
 /**
 \mainpage Introduction
 
-PLUMED is a plugin that works with a large number of molecular dynamics codes.  It can be used
-to analyse features of the dynamics on-the-fly or to perform a wide variety of free energy methods.
-The original PLUMED 1 \cite plumed1
-was highly successful and had over 1000 users.  PLUMED 2 \cite plumed2 constitues an 
-extensive rewrite of the original in a way that makes it more modular and thus easier to implement 
-new methods, more straightforward to add it to MD codes and hopefully simpler to use.  
-This is the user manual -  if you want to modify PLUMED or to understand how it works internally, have a look at the 
-<a href="../../developer-doc/html/index.html"> developer manual </a>.
-
-@PDFMANUAL@
-
-To understand the difference between PLUMED 1 and PLUMED 2, and to
-follow the development of PLUMED 2, you can look at the detailed \ref Changelog.
+PLUMED is a plugin that works with a large number of molecular dynamics codes (\ref codes). 
+It can be used to analyse features of the dynamics on-the-fly or to perform a wide variety of free energy methods.
+PLUMED can also work as a \ref tools to perform analysis on trajectories saved in most of the
+existing formats. If PLUMED is useful for your work please read and cite \cite plumed2, if you are interested in 
+the PLUMED 1 original publication please read and cite \cite plumed1 .
 
-A short tutorial explaining why it is a good idea to move from PLUMED 1 to PLUMED 2
-and how to do it in practice is also available (see \ref moving).
+To follow the development of PLUMED 2, you can look at the detailed \ref Changelog .
 
-To install PLUMED 2, see this page: \ref Installation
+To install PLUMED, see this page: \ref Installation , while in \ref Syntax you can find a brief introduction on how to write your first PLUMED input file.
 
+\ref tutorials are available to introduce basic as well as more advanced features of PLUMED.
+ 
 \section AboutManual About this manual
 
 @VERSION@
 
-Since version 2.1 we optionally provide an experimental PDF manual.
-The PDF version is still not complete and has some known issue (e.g. some
-links are not working properly and images are not correctly included),
-and the html documentation should be considered as the official one.
-The goal of the PDF manual is to allow people to download a full copy on the documentation for offline
-access and to perform easily full-text searches.
-Notice that the manual is updated very frequently (sometime more than once per week),
-so keep your local version of the PDF manual up to date. 
-Since the PDF manual is 200+ pages and is continuously updated,
-<b>
-please do not print it!
-</b>
-
-\section qintro A quick introduction
-
-To run PLUMED 2 you need to provide one input file.  In this file you specify what it
-is that PLUMED should do during the course of the run.  Typically this will involve calculating 
-one or more collective variables, perhaps calculating a function of these CVs
- and then doing some analysis of values of your collective variables/functions or running
-some free energy method. A very brief introduction to the syntax used in the PLUMED input file
-is provided in this <a href="http://www.youtube.com/watch?v=PxJP16qNCYs"> 10-minute video </a>.
-
-More information on the input syntax as well as details on the the various trajectory
-analsyis tools that come with PLUMED are given in: 
-
-- \ref colvarintro tells you about the ways that you can calculate functions of the positions of the atoms.
-- \ref Analysis tells you about the various forms of analysis you can run on trajectories using PLUMED.
-- \ref Bias tells you about the methods that you can use to bias molecular dynamics simulations with PLUMED.
-
-PLUMED can be used in one of two ways.
-First, it can be incorporated into an MD code and used to analyse or bias a molecular dynamics run on the fly.
-Notice that some MD code could already include calls to the PLUMED library
+This is the user manual -  if you want to modify PLUMED or to understand how it works internally, have a look at the 
+<a href="../../developer-doc/html/index.html"> developer manual </a>.
+
+@PDFMANUAL@
+
+\section codes Codes interfaced with PLUMED 
+
+PLUMED can be incorporated into an MD code and used to analyse or bias a molecular dynamics run on the fly.
+Some MD code could already include calls to the PLUMED library
 and be PLUMED-ready in its original distribution.
-As far as we know, the following MD codes can be used with PLUMED 2 out of the box:
+As far as we know, the following MD codes can be used with PLUMED out of the box:
 - [AmberTools](http://ambermd.org/), sander module, since version 15.
 - [CP2K](http://www.cp2k.org), since Feb 2015.
 - [ESPResSo](http://espressomd.org), in a Plumedized version that can be found
@@ -66,6 +36,7 @@ As far as we know, the following MD codes can be used with PLUMED 2 out of the b
 - [IPHIGENIE](http://sourceforge.net/projects/iphigenie/).
 - [AceMD](http://www.multiscalelab.org/acemd/).
 - [OpenMM](http://openmm.org), using the [openmmp-plumed plugin](http://github.com/peastman/openmm-plumed).
+- [DL_POLY4](http://www.scd.stfc.ac.uk//research/app/ccg/software/DL_POLY/44516.aspx).
 
 Please refer to the documentation of the MD code to know how to use it with the latest PLUMED release.
 If you maintain another MD code that is PLUMED-ready let us know and we will add it to this list.
@@ -75,8 +46,11 @@ Additionally, we provide patching procedures for the following codes:
 @CODESL@
 
 Alternatively, one
-can use PLUMED as a standalone tool for postprocessing the results from molecular dynamics 
-or enhanced sampling calculations.
+can use PLUMED as a \ref tools for postprocessing the results from molecular dynamics 
+or enhanced sampling calculations.  Notice that PLUMED can be used as an analysis tool
+also from the following packages:
+- [PLUMED-GUI](http://github.com/tonigi/vmd_plumed) is a [VMD](http://www.ks.uiuc.edu/Research/vmd/) plugin that computes PLUMED collective variables.
+- [HTMD](http://www.htmd.org/) can use PLUMED collective variables for analysis.
 
 \page Changelog Change Log
 
diff --git a/user-doc/Performances.txt b/user-doc/Performances.txt
index f87eae861a73c185a5308230be307da4d8d35bef..57bc2c66a554883c04f067b5a2173e32045378a6 100644
--- a/user-doc/Performances.txt
+++ b/user-doc/Performances.txt
@@ -9,14 +9,12 @@ variables, bias, on-the-fly analysis, etc in a way that is compatible with a num
 different molecular dynamics codes. This means that there cannot be a single 
 strategy to speed up all the possible calculations. 
 
-PLUMED makes use of MPI and OpenMP to parallelise some of its function, try to always
-compile it with these features enabled. Furthemore, we noticed that newer compilers
-with proper optimisation flags can provide a drammatic boost to performances.
-Try to use newer compilers and read the documentation about the different optimisation
-flags.  
-
-PLUMED collects atoms from an external code and sends back forces, a key point to minimise
-the effect of PLUMED on highly parallel calculations is to reduce the number of atoms 
+PLUMED makes use of MPI and OpenMP to parallelise some of its functions, try to always
+compile it with these features enabled. Furthermore, newer compilers with proper optimisation 
+flags can provide a drammatic boost to performances.
+
+PLUMED collects atoms from an external code and sends back forces, so it is key to minimise
+the effect of PLUMED on highly parallel calculations to keep to the minimum the number of atoms 
 used by PLUMED at every calculation step. The less is the number of atoms you need to send 
 to PLUMED the less will be the overhead in the comunication between PLUMED and the code.
 
@@ -30,7 +28,7 @@ help in taking the most by using PLUMED for your simulations.
 - \subpage Neighbour 
 - \subpage Openmp
 - \subpage Secondary
-
+- \subpage Time
 
 \page GMXGPU GROMACS and PLUMED with GPU
 
@@ -106,12 +104,31 @@ a factor equal to STRIDE.
 
 This technique can allow your simulation to run faster if you need
 the apply a bias potential on some very expensive collective variable.
+Consider the following input:
+\verbatim
+c1: COM ATOMS=1-1000
+c2: COM ATOMS=1001-2000
+d:  DISTANCE ATOMS=c1,c2
+METAD ARG=d HEIGHT=1 SIGMA=0.1 BIASFACTOR=5 PACE=500
+\endverbatim
+This performs a \ref METAD simulation biasing the distance between two
+centers of mass. Since computing these centers requires a lot of atoms
+to be imported from the MD engine, it could slow down significantly the
+simulation. Notice that whereas the bias is changed every PACE=500 steps,
+it is applied every STRIDE step, where STRIDE=1 by default.
+The following input could lead to a significantly faster simulation at the price
+of a negligible systematic error
+\verbatim
+c1: COM ATOMS=1-1000
+c2: COM ATOMS=1001-2000
+d:  DISTANCE ATOMS=c1,c2
+METAD ARG=d HEIGHT=1 SIGMA=0.1 BIASFACTOR=5 PACE=500 STRIDE=2
+\endverbatim
+Similarly, the STRIDE keyword can be used with other biases (e.g. \ref RESTRAINT).
 
-The technique is discussed in details here \cite Ferrarotti2015
-
+The technique is discussed in details here \cite Ferrarotti2015.
 See also \subpage EFFECTIVE_ENERGY_DRIFT.
 
-
 \page Multicolvar Multicolvar
 
 Whenever you have a multicolvar action such as:
@@ -191,6 +208,15 @@ The metric used to calculate the distance from ideal secondary structure element
 the performances, try to use TYPE=OPTIMAL or TYPE=OPTIMAL-FAST instead of TYPE=DRMSD.
 
 At last, try to reduce the number of residues in the calculation.
- 
+
+\page Time Time your Input
+
+Once you have prepared your plumed input file you can run a test simulation, or use driver, 
+to see which collective variable, function, bias or analysis is consuming more time and can 
+thus be the target for a different definition (use less atoms, change relevant parameters,
+or just use somenthing else)
+
+To have an accurate timing of your input you can use the \ref DEBUG DETAILED_TIMERS.
+  
 
 */
diff --git a/user-doc/Syntax.txt b/user-doc/Syntax.txt
index be8db9bea95da74d039ed599d19fe0e555123e30..cfa5f902c1f160a8980fd8f66f6000c06a5c9223 100644
--- a/user-doc/Syntax.txt
+++ b/user-doc/Syntax.txt
@@ -1,15 +1,13 @@
 /**
 \page Syntax Getting started 
 
-To run PLUMED 2 you need to provide one input file.  In this file you specify what it
+To run PLUMED you need to provide one input file.  In this file you specify what it
 is that PLUMED should do during the course of the run.  Typically this will involve calculating 
 one or more collective variables, perhaps calculating a function of these CVs
  and then doing some analysis of values of your collective variables/functions or running
 some free energy method. A very brief introduction to the syntax used in the PLUMED input file
 is provided in this <a href="http://www.youtube.com/watch?v=PxJP16qNCYs"> 10-minute video </a>.
 
-Additional material and examples can be also found in the tutorial \ref belfast-1. 
-
 Within this input file every line is an instruction for PLUMED to perform some particular action.  This could be
  the calculation of a colvar, an occasional analysis of the trajectory or a biassing of the dynamics.  The first
 word in these lines specify what particular action is to be performed.  This is then followed by a number of keywords
@@ -58,6 +56,13 @@ and detected at configure time.
 You can also add \ref comments to the input or set up your input over multiple files and then create a composite input by
 \ref includes.
 
+More information on the input syntax as well as details on the the various trajectory
+analisys tools that come with PLUMED are given in: 
+
+- \ref colvarintro tells you about the ways that you can calculate functions of the positions of the atoms.
+- \ref Analysis tells you about the various forms of analysis you can run on trajectories using PLUMED.
+- \ref Bias tells you about the methods that you can use to bias molecular dynamics simulations with PLUMED.
+
 \section units Plumed units
 By default the PLUMED inputs and outputs quantities in the following units:
 
diff --git a/user-doc/Tutorials.txt b/user-doc/Tutorials.txt
index 8360e59a8ae8fe24ce492f02b295442a4144ba35..edeb14db6895b734b429eacb30e0fc62a71c8c3e 100644
--- a/user-doc/Tutorials.txt
+++ b/user-doc/Tutorials.txt
@@ -2,7 +2,7 @@
 
 @page tutorials Tutorials 
 
-The following pages describe how to perform a variety of tasks using PLUMED 2
+The following pages describe how to perform a variety of tasks using PLUMED
 
 @TUTORIALS@
 
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 4ee050379d3f70eec9909986735b0d1137573a11..72f41ffaf57589e341cf0e5ff012193a8e7f3573 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -399,6 +399,16 @@ journal = { J. Chem. Phys. }
 	Volume = {126},
 	Year = {2007}}
 
+@article{bott14,
+        Title={The role of nucleobase interactions in RNA structure and dynamics},
+        Author={Bottaro, Sandro and Di Palma, Francesco and Bussi, Giovanni},
+        Journal={Nucleic acids research},
+        Pages={13306--13314},
+        Number={42},
+        Volume={21},
+        Year={2014},
+        Publisher={Oxford Univ Press}}
+
 @inproceedings{92avconAPAF,
 	Address = {La Jolla, CA},
 	Author = {G. Abdulla and S. Patel and M. Abrams and E. A. Fox},
diff --git a/user-doc/extract b/user-doc/extract
index f07e4794fcf8db2254e8b5c88343776e42f5cf81..0462705d71dafd9b6c60cc20472fbfa2742004fd 100755
--- a/user-doc/extract
+++ b/user-doc/extract
@@ -36,7 +36,18 @@ if test "$make_pdfdoc" = yes ; then
 cat > automatic/pdfmanual.tmp << \EOF
 \htmlonly
 An experimental PDF copy of this manual can be found
-<a href="../manual.pdf"> here </a>.
+<a href="../manual.pdf"> here</a>, but the html documentation should 
+be considered as the official one.
+The PDF version has some known issue (e.g. some
+links are not working properly and images are not correctly included).
+The goal of the PDF manual is to allow people to download a full copy on the documentation for offline
+access and to perform easily full-text searches.
+Notice that the manual is updated very frequently (sometime more than once per week),
+so keep your local version of the PDF manual up to date. 
+Since the PDF manual is 200+ pages and is continuously updated,
+<b>
+please do not print it!
+</b>
 \endhtmlonly
 EOF
 else
diff --git a/user-doc/go-doxygen b/user-doc/go-doxygen
index 625771cad745579f32c4a5b3b64af88300384d84..aff6debd19910bff68444c93607381c42a462212 100755
--- a/user-doc/go-doxygen
+++ b/user-doc/go-doxygen
@@ -22,6 +22,8 @@ if test "$TRAVIS" == true ; then
   version="${TRAVIS_BRANCH}"
 fi
 
+# THIS IS FOR DOXYGEN <= 1.8.10
+# I leave it here for the moment
 for file in html/*.html
 do
 awk -v version="$version" '{
@@ -37,6 +39,18 @@ awk -v version="$version" '{
 }' $file > $file.tmp
 mv $file.tmp $file
 done
+# end of DOXYGEN <=1.8.10
+
+# Same stuff for DOXYGEN >=1.8.12
+cat > html/menudata.js << EOF
+var menudata={children:[
+{text:'Home ($version)',url:'index.html'},
+{text:'Getting started',url:'_syntax.html'},
+{text:'Tutorials',url:'tutorials.html'},
+{text:'Index of Actions',url:'glossary.html'}]}
+EOF
+# end of DOXYGEN >=1.8.12
+
 
 cat html/doxygen.css plumed.css > html/doxygen.css.tmp
 mv html/doxygen.css.tmp html/doxygen.css
diff --git a/user-doc/tutorials/belfast-1.txt b/user-doc/tutorials/belfast-1.txt
index 3ce4f508a7bcfe0c4068cfccde9bf9b69d3ccfed..1adc65d377f215cfde0a2f79906cbf0237d8386a 100644
--- a/user-doc/tutorials/belfast-1.txt
+++ b/user-doc/tutorials/belfast-1.txt
@@ -92,7 +92,7 @@ following input file is wrong:
 
 \verbatim
 #printout frequency
-PRINT ARG=cvdist STRIDE=1 FILE=COLVAR 
+PRINT ARG=e2edist STRIDE=1 FILE=COLVAR 
 #my first plumed input:
 DISTANCE ATOMS=2,253 LABEL=e2edist
 #endofinput 
@@ -102,14 +102,14 @@ here I can write what I want it won't be read.
 
 Try to run it.
 
-Sometimes, when calculating a collective variable, you may not want to use the positions of a number of atoms directly. Instead you may wish to use the position of a virtual atom whose position is generated based on the positions of a collection of other atoms. For example you might want to use the center of mass of a group of atoms (\ref COM):
+Sometimes, when calculating a collective variable, you may not want to use the positions of a number of atoms directly. Instead you may wish to use the position of a virtual atom whose position is generated based on the positions of a collection of other atoms. For example you might want to use the center of a group of atoms (\ref CENTER):
 
 Since PLUMED executes the input in order you need to define the new Virtual Atom before using it:
 
 \verbatim
 
-first: COM ATOMS=1,2,3,4,5,6
-last: COM ATOMS=251-256
+first: CENTER ATOMS=1,2,3,4,5,6
+last: CENTER ATOMS=251-256
 
 e2edist: DISTANCE ATOMS=2,253
 comdist: DISTANCE ATOMS=first,last
@@ -119,17 +119,17 @@ PRINT ARG=e2edist,comdist STRIDE=1 FILE=COLVAR
 ENDPLUMED
 \endverbatim
 
-NOTE: an action (i.e. COM or DISTANCE here) can be either label using LABEL as we did before or as label: ACTION as we have just done here.
+NOTE: an action (i.e. CENTER or DISTANCE here) can be either label using LABEL as we did before or as label: ACTION as we have just done here.
 
 With the above input this is what happen inside PLUMED with a STRIDE=1:
 
-1. calculates the position of the Virtual Atom 'first' as the \ref COM of atoms from 1 to 6;
-2. calculates the position of the Virtual Atom 'last' as the \ref COM of atoms from 251 to 256;
+1. calculates the position of the Virtual Atom 'first' as the \ref CENTER of atoms from 1 to 6;
+2. calculates the position of the Virtual Atom 'last' as the \ref CENTER of atoms from 251 to 256;
 3. calculates the distance between atoms 2 and 253 and saves it in 'e2edist';
 4. calculates the distance between the two atoms 'first' and 'last' and saves it in 'comdist';
 5. print the content of 'e2edist' and 'comdist' in the file COLVAR
 
-In the above input we have used to different ways of writing the atoms used in \ref COM calculation:
+In the above input we have used to different ways of writing the atoms used in \ref CENTER calculation:
 
 1. ATOMS=1,2,3,4,5,6 is the explicit list of the atoms we need
 2. ATOMS=251-256 is the range of atoms needed
@@ -156,8 +156,8 @@ Virtual atoms can be used in place of standard atoms everywhere an atom can be g
 with standard atoms. So for example we can analyse the \ref TORSION angle for a set of Virtual and Standard atoms:
 
 \verbatim
-first: COM ATOMS=1-6
-last: COM ATOMS=251-256
+first: CENTER ATOMS=1-6
+last: CENTER ATOMS=251-256
 cvtor: TORSION ATOMS=first,102,138,last
 
 PRINT ARG=cvtor STRIDE=1 FILE=COLVAR 
@@ -261,14 +261,15 @@ PRINT ARG=abeta.lessthan,dd.mean,dd.min,dd.max,dd.moment-2 STRIDE=1 FILE=COLVAR
 
 HISTOGRAM ...
 ARG=abeta.lessthan,dd.mean
-USE_ALL_DATA
-KERNEL=discrete
+LABEL=hh
+KERNEL=DISCRETE
 GRID_MIN=0,0.8
 GRID_MAX=4,1.2
 GRID_BIN=40,40
-GRID_WFILE=histo
 ... HISTOGRAM
 
+DUMPGRID GRID=hh FILE=histo
+
 ENDPLUMED
 \endverbatim
 
@@ -276,7 +277,8 @@ NOTE: HISTOGRAM ... means that what follow is part of the \ref HISTOGRAM functio
 in PLUMED.
 
 The above input tells PLUMED to accumulate the two collective variables on a GRID. In addition the 
-probability can be converted to a free-energy using the flag FREE-ENERGY and setting the temperature using TEMP (i.e. 300K).
+probability can be converted to a free-energy using the \ref CONVERT_TO_FES method and then use
+\ref DUMPGRID to write it.
 Histograms can be accumulated in a smoother way by using a KERNEL function, a kernel is a normalised function, 
 for example a normalised gaussian is the default kernel in PLUMED, that is added to the histogram centered in the position of the data. 
 Estimating a probability density using kernels can in principle give more accurate results, on the other hand in 
@@ -286,15 +288,16 @@ and the BANDWIDTH should be smaller (i.e. one order of magnitude) than the varia
 
 \verbatim
 HISTOGRAM ...
+LABEL=hh
 ARG=abeta.lessthan,dd.mean
-USE_ALL_DATA
 GRID_MIN=0,0.8
 GRID_MAX=4,1.2
 GRID_SPACING=0.04,0.004
 BANDWIDTH=0.08,0.008
-GRID_WFILE=histo
 ... HISTOGRAM
 
+DUMPGRID GRID=hh FILE=histo
+
 ENDPLUMED
 \endverbatim
 
diff --git a/user-doc/tutorials/belfast-4.txt b/user-doc/tutorials/belfast-4.txt
index 44509bfc9bc3b77831725ef5e3e599c032a0397b..3531956e6a18c6cc342554fcef3f1f07ae31f907 100644
--- a/user-doc/tutorials/belfast-4.txt
+++ b/user-doc/tutorials/belfast-4.txt
@@ -209,7 +209,7 @@ The <a href="tutorial-resources/belfast-4.tar.gz" download="belfast-4.tar.gz">ta
 By working in the directory where the topol.tpr file is stored, one can launch gromacs
 with the command
 \verbatim
-mdrun_mpi -plumed plumed.dat -nsteps 100000
+gmx_mpi mdrun -plumed plumed.dat -nsteps 100000
 \endverbatim
 (notice that the -nsteps flag allows the number of steps to be changed).
 
@@ -409,7 +409,7 @@ restraint-phi: RESTRAINT ARG=phi KAPPA=40.0 AT=$AT
 PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
 EOF
 
-mdrun_mpi -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc
+gmx_mpi mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc
 
 done
 
@@ -425,7 +425,7 @@ can be mixed and it is not necessary to keep track of which restraint was used t
 every single frame. Let's get the concatenated trajectory
 
 \verbatim
-trjcat -cat -f traj*.xtc -o alltraj.xtc
+gmx_mpi trjcat -cat -f traj*.xtc -o alltraj.xtc
 \endverbatim
 
 Now we should compute the value of each of the bias potentials on the entire (concatenated) trajectory
diff --git a/user-doc/tutorials/belfast-6.txt b/user-doc/tutorials/belfast-6.txt
index 4ab89bab7ad1bf4a42a0457020184628061a3bfb..edfdffc83b7c222d2f839eaf16d833c5f4f09c37 100644
--- a/user-doc/tutorials/belfast-6.txt
+++ b/user-doc/tutorials/belfast-6.txt
@@ -135,7 +135,7 @@ Once the PLUMED input file is prepared, one has to run Gromacs with the option t
 read the input file:
 
 \verbatim
-mdrun_mpi -plumed
+gmx_mpi mdrun -plumed
 \endverbatim
 
 During the metadynamics simulation, PLUMED will create two files, named COLVAR and HILLS.
diff --git a/user-doc/tutorials/belfast-7.txt b/user-doc/tutorials/belfast-7.txt
index 187aa2268d3e43c0dbc34149cab7717e56b06156..b81abd651fd9751472c1e852a54e96533b9542c3 100644
--- a/user-doc/tutorials/belfast-7.txt
+++ b/user-doc/tutorials/belfast-7.txt
@@ -119,7 +119,7 @@ PRINT STRIDE=10 ARG=phi,psi FILE=COLVAR
 To submit this simulation with Gromacs, we need the following command line.
 
 \verbatim
-mpirun -np 2 mdrun_mpi -s TOPO/topol -plumed -multi 2 -replex 100
+mpirun -np 2 gmx_mpi mdrun -s TOPO/topol -plumed -multi 2 -replex 100
 \endverbatim
 
 This command will execute two MPI processess in parallel, using the topology files
@@ -177,7 +177,7 @@ so there seems not to be any problem on this side.
 We can use the second file to reconstruct the continuous trajectories of each replica in temperature:
 
 \verbatim
-trjcat_mpi -f traj0.trr traj1.trr -demux replica_index.xvg
+gmx_mpi trjcat -f traj0.trr traj1.trr -demux replica_index.xvg
 \endverbatim
 
 and the following PLUMED input file (plumed_demux.dat) to recalculate the value of the CVs on the demuxed trajectories,
@@ -198,11 +198,11 @@ For the analysis of the demuxed trajectories, we can use the -rerun option of Gr
 
 \verbatim
 # rerun Gromacs on replica 0 trajectory
-mdrun_mpi -s TOPO/topol0.tpr -plumed plumed_demux.dat -rerun 0_trajout.xtc
+gmx_mpi mdrun -s TOPO/topol0.tpr -plumed plumed_demux.dat -rerun 0_trajout.xtc
 # rename the output
 mv COLVAR_DEMUX COLVAR_DEMUX.0
 # rerun Gromacs on replica 1 trajectory
-mdrun_mpi -s TOPO/topol1.tpr -plumed plumed_demux.dat -rerun 1_trajout.xtc
+gmx_mpi mdrun -s TOPO/topol1.tpr -plumed plumed_demux.dat -rerun 1_trajout.xtc
 # rename the output
 mv COLVAR_DEMUX COLVAR_DEMUX.1
 \endverbatim
@@ -236,7 +236,7 @@ of the simulation. We will now use 4 replicas at the following temperatures: 300
 We can use the same PLUMED input file described above (plumed.dat), and execute Gromacs using the following command line:
 
 \verbatim
- mpirun -np 4 mdrun_mpi -s TOPO/topol -plumed -multi 4 -replex 100
+ mpirun -np 4 gmx_mpi mdrun -s TOPO/topol -plumed -multi 4 -replex 100
 \endverbatim
 
 At the end of the simulation, we first monitor the diffusion in temperature space of each replica.
@@ -320,7 +320,7 @@ PRINT STRIDE=10 ARG=phi,psi,metad.bias FILE=COLVAR
 The PTMetaD simulation is executed in the same way as the PT:
 
 \verbatim
- mpirun -np 4 mdrun_mpi -s TOPO/topol -plumed -multi 4 -replex 100
+ mpirun -np 4 gmx_mpi mdrun -s TOPO/topol -plumed -multi 4 -replex 100
 \endverbatim
 
 and it will produce one COLVAR and HILLS file per temperature (COLVAR.0, HILLS.0, ...).
@@ -376,7 +376,7 @@ PRINT STRIDE=10 ARG=phi,psi,ene FILE=COLVAR_PT
 As usual, the simulation is run for 400ps using the following command:
 
 \verbatim
- mpirun -np 4 mdrun_mpi -s TOPO/topol -plumed plumed_PT.dat -multi 4 -replex 100
+ mpirun -np 4 gmx_mpi mdrun -s TOPO/topol -plumed plumed_PT.dat -multi 4 -replex 100
 \endverbatim
 
 At the end of the run, we want to analyze the acceptance rate between exchanges.
@@ -433,7 +433,7 @@ potential energy at 300K, as calculated from the preliminary PT run.
 We run the simulation following the usual procedure:
 
 \verbatim
- mpirun -np 4 mdrun_mpi -s TOPO/topol -plumed plumed_PTWTE.dat -multi 4 -replex 100
+ mpirun -np 4 gmx_mpi mdrun -s TOPO/topol -plumed plumed_PTWTE.dat -multi 4 -replex 100
 \endverbatim
 
 If we analyze the average acceptance probability in this run:
@@ -512,7 +512,7 @@ parameters and biasfactors in the two metadynamics runs.
 The simulation is carried out using the usual procedure:
 
 \verbatim
- mpirun -np 4 mdrun_mpi -s TOPO/topol -plumed plumed_PTMetaDWTE.dat -multi 4 -replex 100
+ mpirun -np 4 gmx_mpi mdrun -s TOPO/topol -plumed plumed_PTMetaDWTE.dat -multi 4 -replex 100
 \endverbatim
 
 
diff --git a/user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.0 b/user-doc/tutorials/belfast-7/Exercise_3/plumed.0.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.0
rename to user-doc/tutorials/belfast-7/Exercise_3/plumed.0.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.1 b/user-doc/tutorials/belfast-7/Exercise_3/plumed.1.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.1
rename to user-doc/tutorials/belfast-7/Exercise_3/plumed.1.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.2 b/user-doc/tutorials/belfast-7/Exercise_3/plumed.2.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.2
rename to user-doc/tutorials/belfast-7/Exercise_3/plumed.2.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.3 b/user-doc/tutorials/belfast-7/Exercise_3/plumed.3.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_3/plumed.dat.3
rename to user-doc/tutorials/belfast-7/Exercise_3/plumed.3.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.0 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.0.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.0
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.0.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.1 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.1.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.1
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.1.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.2 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.2.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.2
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.2.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.3 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.3.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.dat.3
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTMetaDWTE.3.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.0 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.0.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.0
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.0.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.1 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.1.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.1
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.1.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.2 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.2.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.2
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.2.dat
diff --git a/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.3 b/user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.3.dat
similarity index 100%
rename from user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.dat.3
rename to user-doc/tutorials/belfast-7/Exercise_4/plumed_PTWTE.3.dat
diff --git a/user-doc/tutorials/belfast-8.txt b/user-doc/tutorials/belfast-8.txt
index 4f8e77c1bc96e1b38cbe3d717800dbddb5e1f00c..42ec571307dac69bd4323b1eb59fbc9add63e193 100644
--- a/user-doc/tutorials/belfast-8.txt
+++ b/user-doc/tutorials/belfast-8.txt
@@ -85,7 +85,7 @@ available).
 
 \verbatim
 INCLUDE FILE=plumed-common.dat
-be: METAD ARG=cv1 HEIGHT=0.2 SIGMA=0.2 PACE=100 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 
+be: METAD ARG=cv1 HEIGHT=0.2 SIGMA=0.2 PACE=100 GRID_MIN=-pi GRID_MAX=pi 
 PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
 \endverbatim
 
@@ -102,7 +102,7 @@ The four replicas start from the same GROMACS topology file replicated four time
 Finally, GROMACS is launched as a parallel run on 4 cores, with one replica per core, with the command 
 
 \verbatim
-mpirun -np 4 mdrun_mpi -s topol -plumed plumed -multi 4 -replex 2000 >& log &
+mpirun -np 4 gmx_mpi mdrun -s topol -plumed plumed -multi 4 -replex 2000 >& log &
 \endverbatim
 
 where -replex 2000 indicates that every 2000 molecular-dynamics steps
@@ -292,7 +292,7 @@ We can use the same common input file defined above and then we can define four
 was done above for bias-exchange but now all the biases are defined on the same collective variables:
 
 \verbatim
-plumed.dat.#
+plumed.#.dat
 INCLUDE FILE=plumed-common.dat
 
 METAD ...
@@ -302,10 +302,8 @@ SIGMA=0.3,0.3
 HEIGHT=0.2 
 PACE=100
 BIASFACTOR=8
-TEMP=300 
 GRID_MIN=-pi,-pi 
 GRID_MAX=pi,pi 
-GRID_BIN=200,200
 WALKERS_MPI
 ... METAD
 
@@ -315,7 +313,7 @@ PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
 and the simulation can be run in a similar way without doing exchanges:
 
 \verbatim
-mpirun -np 4 mdrun_mpi -s topol -plumed plumed -multi 4  >& log &
+mpirun -np 4 gmx_mpi mdrun -s topol -plumed plumed -multi 4  >& log &
 \endverbatim
 
 alternatively Multiple Walkers can be run as independent simulations sharing via the file system the biasing potential,
diff --git a/user-doc/tutorials/belfast-8/second/plumed.dat.0 b/user-doc/tutorials/belfast-8/second/plumed.0.dat
similarity index 76%
rename from user-doc/tutorials/belfast-8/second/plumed.dat.0
rename to user-doc/tutorials/belfast-8/second/plumed.0.dat
index d8458e50b55dc779eb7446260aaf10b23b557148..6d544022bfa9c795273850b009627fe71173aef5 100644
--- a/user-doc/tutorials/belfast-8/second/plumed.dat.0
+++ b/user-doc/tutorials/belfast-8/second/plumed.0.dat
@@ -1,3 +1,3 @@
 INCLUDE FILE=plumed-common.dat
-be: METAD ARG=cv1 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 BIASFACTOR=10 TEMP=300
+be: METAD ARG=cv1 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi BIASFACTOR=10
 PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
diff --git a/user-doc/tutorials/belfast-8/second/plumed.dat.1 b/user-doc/tutorials/belfast-8/second/plumed.1.dat
similarity index 76%
rename from user-doc/tutorials/belfast-8/second/plumed.dat.1
rename to user-doc/tutorials/belfast-8/second/plumed.1.dat
index 05c7e75d54c9757bd534b88987c680733c37bf12..9ea9868fa3374a3080047d5be3b457b61eadee0d 100644
--- a/user-doc/tutorials/belfast-8/second/plumed.dat.1
+++ b/user-doc/tutorials/belfast-8/second/plumed.1.dat
@@ -1,4 +1,4 @@
 INCLUDE FILE=plumed-common.dat
-be: METAD ARG=cv2 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 BIASFACTOR=10 TEMP=300
+be: METAD ARG=cv2 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi BIASFACTOR=10
 PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
 
diff --git a/user-doc/tutorials/belfast-8/second/plumed.dat.2 b/user-doc/tutorials/belfast-8/second/plumed.2.dat
similarity index 76%
rename from user-doc/tutorials/belfast-8/second/plumed.dat.2
rename to user-doc/tutorials/belfast-8/second/plumed.2.dat
index 7e6a89de0a0227b3d3d2ccb6e980c535cf22ea28..6b33d2f50cd29c9d16c7b6cafade1cd3c3560a55 100644
--- a/user-doc/tutorials/belfast-8/second/plumed.dat.2
+++ b/user-doc/tutorials/belfast-8/second/plumed.2.dat
@@ -1,3 +1,3 @@
 INCLUDE FILE=plumed-common.dat
-be: METAD ARG=cv3 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 BIASFACTOR=10 TEMP=300
+be: METAD ARG=cv3 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi BIASFACTOR=10
 PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
diff --git a/user-doc/tutorials/belfast-8/second/plumed.dat.3 b/user-doc/tutorials/belfast-8/second/plumed.3.dat
similarity index 76%
rename from user-doc/tutorials/belfast-8/second/plumed.dat.3
rename to user-doc/tutorials/belfast-8/second/plumed.3.dat
index 217be74c7501b2660d0f055dca18444ab7baedc4..aca16a2905b64203d464bb0914c1cc354e572489 100644
--- a/user-doc/tutorials/belfast-8/second/plumed.dat.3
+++ b/user-doc/tutorials/belfast-8/second/plumed.3.dat
@@ -1,3 +1,3 @@
 INCLUDE FILE=plumed-common.dat
-be: METAD ARG=cv4 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 BIASFACTOR=10 TEMP=300
+be: METAD ARG=cv4 HEIGHT=0.5 SIGMA=0.3 PACE=500 GRID_MIN=-pi GRID_MAX=pi BIASFACTOR=10
 PRINT ARG=cv1,cv2,cv3,cv4 STRIDE=1000 FILE=COLVAR
diff --git a/user-doc/tutorials/belfast-9a.txt b/user-doc/tutorials/belfast-9a.txt
index 639350a48201a7891a73574c50bb0708c448e9ab..7283914ddcbb68e05f0db57ed146824c90aecad6 100644
--- a/user-doc/tutorials/belfast-9a.txt
+++ b/user-doc/tutorials/belfast-9a.txt
@@ -1,5 +1,5 @@
 /**
-\page belfast-9 Belfast tutorial: NMR constraints
+\page belfast-9 Belfast tutorial: NMR restraints 
 
 \section belfast-9-aim Aims
 This tutorial is about the use of experimental data, in particular NMR data, either as collective variables or as replica-averaged
@@ -15,10 +15,10 @@ Once this tutorial is completed students will:
 \section belfast-9-res Resources
 
 The <a href="tutorial-resources/belfast-9a.tar.gz" download="belfast-9a.tar.gz"> tarball </a> for this project contains the following:
-- system: the files use to generate the topol?.tpr files of the first and second example
+- system: the files use to generate the topol?.tpr files of the first and second example (the setup is for simulations in vacuum)
 - first: an example on the use of chemical shifts as a collective variable
 - second: an example on the use of chemical shifts as replica-averaged restraints
-- third: an example on the use of RDCs (calculated with the theta-method) as replica-averaged restrains 
+- third: an example on the use of RDCs (calculated with the theta-method) as replica-averaged restraints 
 
 \section belfast-9-ins Instructions
 
@@ -27,38 +27,36 @@ The <a href="tutorial-resources/belfast-9a.tar.gz" download="belfast-9a.tar.gz">
 In the former tutorials it has been often discussed the possibility of measuring a distance with respect to a structure representing
 some kind of state for a system, i.e. \ref belfast-5. An alternative possibility is to use as a reference a set of experimental data
 that represent a state and measure the current deviation from the set. In plumed there are currently implemented the following NMR
-experimental observables: Chemical Shifts (only for proteins) \ref CS2BACKBONE and \ref CH3SHIFTS, \ref NOE distances and Residual Dipolar
-couplings \ref RDC. In addition \ref NOE collective variable can be also used for PRE distances and 3J Couplings can be implemented using
-\ref TORSION and \ref MATHEVAL. Among the above listed collective variables those based on chemical shifts make use of an external library, 
-ALMOST, that  must be downloaded and compiled separately. In addition plumed must be configured in such a way to link ALMOST. 
-Detailed instructions on how to compile PLUMED with ALMOST can be found in \ref CS2BACKBONE.
+experimental observables: Chemical Shifts (only for proteins) \ref CS2BACKBONE, \ref NOE distances, \ref JCOUPLING, \ref PRE intensities, 
+and Residual Dipolar couplings/pseudocontact shifts \ref RDC. 
 
-In the following we will write the CS2BACKBONE collective variable that has been used in Gratana et al. (2013).
+In the following we will write the \ref CS2BACKBONE collective variable similar to the one used in Granata et al. (2013) (while the collective
+variable is still proportional to the square sum of the deviation of the calculated and experimental chemical shifts divided by a typical
+error, the exact definition is not the same. The sum is not done anymore with a flat bottom difference and the error used are not the one
+published, so the exact result of the scoring function can be different).
+
+As a general rule, when using \ref CS2BACKBONE or other experimental restraints it is better to increase the accuracy of the constraint algorithm due to the increased strain on the bonded structure. In the case of GROMACS it is safer to use lincs-iter=2 and lincs-order=6. 
 
 \verbatim
 prot: GROUP ATOMS=1-862
-WHOLEMOLECULES ENTITY0=prot
-
-cs: CS2BACKBONE ATOMS=prot DATA=data FF=a03_gromacs.mdb NRES=56 FLAT=1.0 WRITE_CS=50 
-
+cs: CS2BACKBONE ATOMS=prot DATA=data NRES=56 CAMSHIFT 
 PRINT ARG=cs FILE=COLVAR STRIDE=100
 
 ENDPLUMED
 \endverbatim 
 
 In this case the chemical shifts are those measured for the native state of the protein and can be used, together with other CVs and Bias-Exchange
-Metadynanics, to guide the system back and forth from the native structure. The experimental chemical shifts are in six files inside the "data/"
+Metadynamics, to guide the system back and forth from the native structure. The experimental chemical shifts are in six files inside the "data/"
 folder (see first example in the resources tarball), one file for each nucleus. A 0 chemical shift is used where a chemical shift doesn't exist
 (i.e. CB of GLY) or where it has not been assigned. Additionally the data folder contains:
 
 - camshift.db: this file is a parameter file for camshift, it is a standard file needed to calculate the chemical shifts from a structure
-- a03_gromacs.mdb: this is a Amber force field in ALMOST format and it is used to map the atom names from plumed and almost (in this case we are using amber for our simulation)
 - template.pdb: this is a pdb file for the protein we are simulating (i.e. editconf -f conf.gro -o template.pdb) where atoms are ordered in the same way in which are included in the main code and again it is used to map the atom in plumed with those in almost.
 
 This example can be executed as
 
 \verbatim
-mdrun_mpi -s topol -plumed plumed
+gmx_mpi mdrun -s topol -plumed plumed
 \endverbatim
 
 \subsection belfast-9-replica Replica-Averaged Restrained Simulations 
@@ -70,14 +68,12 @@ is already a fortunate outcome. In order to increase the accuracy of a force fie
 to add to the force-field an additional term based on the agreement with a set of experimental data. This agreement is not enforced
 as a simple restraint because this would mean to ask the system to be always in agreement with all the experimental data at the
 same time, instead the restraint is applied over an AVERAGED COLLECTIVE VARIABLE where the average is performed over multiple
-identical simulations. In this way the is not a single replica that must be in agreement with the experimental data but they should
-be in agreement on average. It has been shown that this approach is equivalent in solving the problem of finding a modified
+ independent simulations of the same system in the same conditions. 
+In this way the is not a single replica that must be in agreement with the experimental data but they should
+be in agreement on average. It has been shown that this approach is equivalent to solving the problem of finding a modified
 version of the force field that will reproduce the provided set of experimental data withouth any additional assumption on the
 data themselves.
 
-Currently ENSEMBLE AVERAGING of a collective variable can be performed only using the NMR variables (\ref CS2BACKBONE, \ref CH3SHIFTS,
-\ref NOE and \ref RDC).
-
 The second example included in the resources show how the amber force field can be improved in the case of protein domain GB3 using
 the native state chemical shifts a replica-averaged restraint. By the fact that replica-averaging needs the use of multiple replica
 simulated in parallel in the same conditions it is easily complemented with BIAS-EXCHANGE or MULTIPLE WALKER metadynamics to enhance
@@ -85,38 +81,40 @@ the sampling.
 
 \verbatim
 prot: GROUP ATOMS=1-862
-WHOLEMOLECULES ENTITY0=prot
-
-cs: CS2BACKBONE ATOMS=prot DATA=data FF=a03_gromacs.mdb NRES=56 FLAT=0.0 WRITE_CS=500 ENSEMBLE
-
-cse: RESTRAINT ARG=cs AT=0. KAPPA=0. SLOPE=24
+cs: CS2BACKBONE ATOMS=prot DATA=data NRES=56
+enscs: ENSEMBLE ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*)
+stcs: STATS ARG=enscs.* SQDEVSUM PARARG=(cs\.exphn_.*),(cs\.expnh_.*),(cs\.expca_.*),(cs\.expcb_.*),(cs\.expco_.*),(cs\.expha_.*)
+res: RESTRAINT ARG=stcs.sqdevsum AT=0. KAPPA=0. SLOPE=12
 
-PRINT ARG=cs FILE=COLVAR STRIDE=10
+PRINT ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*) FILE=CS STRIDE=1000
+PRINT ARG=res.bias FILE=COLVAR STRIDE=10
 
 ENDPLUMED
 \endverbatim
 
-with respect to the case in which chemical shifts are used to define a standard collective variable, in this case the keyword ENSEMBLE
-tells plumed to calculate all the chemical shifts from the replicas (i.e. 4 replicas) average them and only after the averaging calculate
-the difference with respect to the experimental ones. On this difference that is the AVERAGED Collective Variable it is possible to apply
-a linear \ref RESTRAINT (because the variable is already a sum of squared differences) that is the new term we are adding to the underlying
-force field.
+with respect to the case in which chemical shifts are used to define a standard collective variable, in this case \ref CS2BACKBONE
+is a collective variable with multiple components, that are all the backcalculated chemical shifts, plus all the relative experimental
+values. The keyword function \ref ENSEMBLE tells plumed to calculate the average of the arguments over the replicas (i.e. 4 replicas) 
+and the function \ref STATS compare the averaged back calculated chemical shifts with the experimental values and calculates the sum
+of the squared deviation.
+On this latter number it is possible to apply a linear \ref RESTRAINT (because the variable is already a sum of squared differences) 
+that is the new term we are adding to the underlying force field.
 
 This example can be executed as
 \verbatim
-mpiexec -np 4 mdrun_mpi -s topol -plumed plumed -multi 4
+mpiexec -np 4 gmx_mpi mdrun -s topol -plumed plumed -multi 4
 \endverbatim
 
 The third example show how \ref RDC (calculated with the theta-methods) can be employed in the same way, in this case to describe the native state of Ubiquitin. In 
 particular it is possible to observe how the RDC averaged restraint applied on the correlation between the calculated and experimental 
-N-H and CA-HA RDCs result in the increase of the correlation of the RDCs for other bonds already on a very short time scale.
+N-H RDCs result in the increase of the correlation of the RDCs for other bonds already on a very short time scale.
 
 \verbatim
 RDC ...
-ENSEMBLE
-CORRELATION
 GYROM=-72.5388
-SCALE=0.001060 
+SCALE=0.001060
+ADDCOUPLINGS
+LABEL=nh 
 ATOMS1=20,21 COUPLING1=8.17
 ATOMS2=37,38 COUPLING2=-8.271
 ATOMS3=56,57 COUPLING3=-10.489
@@ -128,23 +126,23 @@ In this input the first four N-H RDCs are defined.
  
 This example can be executed as
 \verbatim
-mpiexec -np 8 mdrun_mpi -s topol -plumed plumed -multi 8
+mpiexec -np 8 gmx_mpi mdrun -s topol -plumed plumed -multi 8
 \endverbatim
 
 \section belfast-9-refer Reference
 
 1. Granata, D., Camilloni, C., Vendruscolo, M. & Laio, A. Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics. Proc. Natl. Acad. Sci. U.S.A. 110, 6817–6822 (2013).
 2. Cavalli, A., Camilloni, C. & Vendruscolo, M.  Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle. J. Chem. Phys. 138, 094112 (2013).
-3. Camilloni, C., Cavalli, A. & Vendruscolo, M. Replica-Averaged Metadynamics. Journal of Chemical Theory … 9, 5610–5617 (2013).
+3. Camilloni, C., Cavalli, A. & Vendruscolo, M. Replica-Averaged Metadynamics. JCTC 9, 5610–5617 (2013).
 4. Roux, B. & Weare, J. On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method. J. Chem. Phys. 138, 084107 (2013).
 5. Boomsma, W., Lindorff-Larsen, K. & Ferkinghoff-Borg, J. Combining Experiments and Simulations Using the Maximum Entropy Principle. PLoS Comput. Biol. 10, e1003406 (2014).
-6. Camilloni, C. & Vendruscolo M. A Tensor-Free Method for the Structural and Dynamical Refinement of Proteins using Residual Dipolar Couplings. J. PHYS. CHEM. B XXX (2014).
+6. Camilloni, C. & Vendruscolo M. A Tensor-Free Method for the Structural and Dynamical Refinement of Proteins using Residual Dipolar Couplings. J. PHYS. CHEM. B 119, 653 (2015).
 
 */
 
 link: @subpage belfast-9
 
-description: NMR constraints
+description: NMR restraints 
 
 additional-files: belfast-9a
 
diff --git a/user-doc/tutorials/belfast-9a/first/plumed.dat b/user-doc/tutorials/belfast-9a/first/plumed.dat
index 56cd466acf9376f58efa06acc1515ac30389f279..469e056523a89827752daa39f18b25f69cfd7629 100644
--- a/user-doc/tutorials/belfast-9a/first/plumed.dat
+++ b/user-doc/tutorials/belfast-9a/first/plumed.dat
@@ -1,7 +1,6 @@
 prot: GROUP ATOMS=1-862
-WHOLEMOLECULES ENTITY0=prot
 
-cs: CS2BACKBONE ATOMS=prot DATA=data FF=a03_gromacs.mdb NRES=56 FLAT=1.0 WRITE_CS=500
+cs: CS2BACKBONE ATOMS=prot DATA=data NRES=56 CAMSHIFT
 
 PRINT ARG=cs FILE=COLVAR STRIDE=10
 
diff --git a/user-doc/tutorials/belfast-9a/first/topol.tpr b/user-doc/tutorials/belfast-9a/first/topol.tpr
index cb18503c191b24a9ed533e152407f13bd1c505ae..70e14b9c48f0db1b01a98d5dbdb0b81149c45d96 100644
Binary files a/user-doc/tutorials/belfast-9a/first/topol.tpr and b/user-doc/tutorials/belfast-9a/first/topol.tpr differ
diff --git a/user-doc/tutorials/belfast-9a/second/plumed.dat b/user-doc/tutorials/belfast-9a/second/plumed.dat
index 7ae31fbb9b9e76aefbd894762932a7121bbaf984..bb68ddd5273b4edb10ea3bf4003e4b4b50206589 100644
--- a/user-doc/tutorials/belfast-9a/second/plumed.dat
+++ b/user-doc/tutorials/belfast-9a/second/plumed.dat
@@ -1,10 +1,10 @@
 prot: GROUP ATOMS=1-862
-WHOLEMOLECULES ENTITY0=prot
+cs: CS2BACKBONE ATOMS=prot DATA=data NRES=56
+enscs: ENSEMBLE ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*)
+stcs: STATS ARG=enscs.* SQDEVSUM PARARG=(cs\.exphn_.*),(cs\.expnh_.*),(cs\.expca_.*),(cs\.expcb_.*),(cs\.expco_.*),(cs\.expha_.*)
+res: RESTRAINT ARG=stcs.sqdevsum AT=0. KAPPA=0. SLOPE=12
 
-cs: CS2BACKBONE ATOMS=prot DATA=data FF=a03_gromacs.mdb NRES=56 FLAT=0.0 WRITE_CS=500 ENSEMBLE
-
-cse: RESTRAINT ARG=cs AT=0. KAPPA=0. SLOPE=24
-
-PRINT ARG=cs FILE=COLVAR STRIDE=10
+PRINT ARG=(cs\.hn_.*),(cs\.nh_.*),(cs\.ca_.*),(cs\.cb_.*),(cs\.co_.*),(cs\.ha_.*) FILE=CS STRIDE=1000
+PRINT ARG=res.bias FILE=COLVAR STRIDE=10
 
 ENDPLUMED
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1#
deleted file mode 100644
index 0bcacab74147bd0b40e6623f64525b426997a4bf..0000000000000000000000000000000000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-;	File 'mdout.mdp' was generated
-;	By user: carlo (501)
-;	On host: Carlos-MacBook-Pro.local
-;	At date: Thu May 29 00:44:02 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include                  = 
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define                   = 
-
-; RUN CONTROL PARAMETERS
-integrator               = sd
-; Start time and timestep in ps
-tinit                    = 0
-dt                       = 0.002
-nsteps                   = 1000
-; For exact run continuation or redoing part of a run
-init_step                = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part          = 1
-; mode for center of mass motion removal
-comm-mode                = Linear
-; number of steps for center of mass motion removal
-nstcomm                  = 10
-; group(s) for center of mass motion removal
-comm-grps                = 
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric                  = 0
-ld-seed                  = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol                    = 10
-emstep                   = 0.01
-; Max number of iterations in relax-shells
-niter                    = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep                   = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep               = 1000
-nbfgscorr                = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi                     = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout                  = 10000
-nstvout                  = 10000
-nstfout                  = 0
-; Output frequency for energies to log file and energy file
-nstlog                   = 10000
-nstcalcenergy            = -1
-nstenergy                = 1000
-; Output frequency and precision for .xtc file
-nstxtcout                = 10
-xtc-precision            = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps                 = protein
-; Selection of energy groups
-energygrps               = 
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme            = Verlet
-; nblist update frequency
-nstlist                  = 10
-; ns algorithm (simple or grid)
-ns_type                  = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc                      = xyz
-periodic_molecules       = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift      = 0.0001
-; nblist cut-off        
-rlist                    = 0.9
-; long-range cut-off for switched potentials
-rlistlong                = -1
-nstcalclr                = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype              = pme
-coulomb-modifier         = Potential-shift-Verlet
-rcoulomb-switch          = 0
-rcoulomb                 = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r                = 1
-epsilon_rf               = 1
-; Method for doing Van der Waals
-vdw-type                 = cut-off
-vdw-modifier             = Potential-shift-Verlet
-; cut-off lengths       
-rvdw-switch              = 0
-rvdw                     = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr                 = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension          = 1
-; Separate tables between energy group pairs
-energygrp-table          = 
-; Spacing for the PME/PPPM FFT grid
-fourierspacing           = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx               = 0
-fourier_ny               = 0
-fourier_nz               = 0
-; EWALD/PME/PPPM parameters
-pme_order                = 4
-ewald_rtol               = 1e-05
-ewald_geometry           = 3d
-epsilon_surface          = 0
-optimize_fft             = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent         = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm             = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii               = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii                 = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent       = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc              = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha             = 1
-gb_obc_beta              = 0.8
-gb_obc_gamma             = 4.85
-gb_dielectric_offset     = 0.009
-sa_algorithm             = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension       = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling  
-tcoupl                   = No
-nsttcouple               = -1
-nh-chain-length          = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps                  = system
-; Time constant (ps) and reference temperature (K)
-tau_t                    = 1
-ref_t                    = 278
-; pressure coupling     
-Pcoupl                   = No
-Pcoupltype               = isotropic
-nstpcouple               = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p                    = 0.5
-compressibility          = 4.5e-5
-ref_p                    = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling         = No
-
-; OPTIONS FOR QMMM calculations
-QMMM                     = no
-; Groups treated Quantum Mechanically
-QMMM-grps                = 
-; QM method             
-QMmethod                 = 
-; QMMM scheme           
-QMMMscheme               = normal
-; QM basisset           
-QMbasis                  = 
-; QM charge             
-QMcharge                 = 
-; QM multiplicity       
-QMmult                   = 
-; Surface Hopping       
-SH                       = 
-; CAS space options     
-CASorbitals              = 
-CASelectrons             = 
-SAon                     = 
-SAoff                    = 
-SAsteps                  = 
-; Scale factor for MM charges
-MMChargeScaleFactor      = 1
-; Optimization of QM subsystem
-bOPT                     = 
-bTS                      = 
-
-; SIMULATED ANNEALING  
-; Type of annealing for each temperature group (no/single/periodic)
-annealing                = 
-; Number of time points to use for specifying annealing in each group
-annealing-npoints        = 
-; List of times at the annealing points for each group
-annealing-time           = 
-; Temp. at each annealing point, for each group.
-annealing-temp           = 
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel                  = yes
-gen_temp                 = 278.0
-gen_seed                 = -1
-
-; OPTIONS FOR BONDS    
-constraints              = all-bonds
-; Type of constraint algorithm
-constraint-algorithm     = Lincs
-; Do not constrain the start configuration
-continuation             = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR                = no
-; Relative tolerance of shake
-shake-tol                = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter               = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle          = 30
-; Convert harmonic bonds to morse potentials
-morse                    = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl           = 
-
-; WALLS                
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall                    = 0
-wall_type                = 9-3
-wall_r_linpot            = -1
-wall-atomtype            = 
-wall-density             = 
-wall_ewald_zfac          = 3
-
-; COM PULLING          
-; Pull type: no, umbrella, constraint or constant-force
-pull                     = no
-
-; ENFORCED ROTATION    
-; Enforced rotation: No or Yes
-rotation                 = no
-
-; NMR refinement stuff 
-; Distance restraints type: No, Simple or Ensemble
-disre                    = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting          = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed              = no
-disre-fc                 = 1000
-disre-tau                = 0
-; Output frequency for pair distances to energy file
-nstdisreout              = 100
-; Orientation restraints: No or Yes
-orire                    = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc                 = 0
-orire-tau                = 0
-orire-fitgrp             = 
-; Output frequency for trace(SD) and S to energy file
-nstorireout              = 100
-
-; Free energy variables
-free-energy              = no
-couple-moltype           = 
-couple-lambda0           = vdw-q
-couple-lambda1           = vdw-q
-couple-intramol          = no
-init-lambda              = 0
-init-lambda-state        = -1
-delta-lambda             = 0
-nstdhdl                  = 10
-fep-lambdas              = 
-mass-lambdas             = 
-coul-lambdas             = 
-vdw-lambdas              = 
-bonded-lambdas           = 
-restraint-lambdas        = 
-temperature-lambdas      = 
-calc-lambda-neighbors    = 1
-init-lambda-weights      = 
-dhdl-print-energy        = no
-sc-alpha                 = 0
-sc-power                 = 0
-sc-r-power               = 6
-sc-sigma                 = 0.3
-sc-coul                  = no
-separate-dhdl-file       = yes
-dhdl-derivatives         = yes
-dh_hist_size             = 0
-dh_hist_spacing          = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps                 = 
-accelerate               = 
-freezegrps               = 
-freezedim                = 
-cos-acceleration         = 0
-deform                   = 
-
-; simulated tempering variables
-simulated-tempering      = no
-simulated-tempering-scaling = geometric
-sim-temp-low             = 300
-sim-temp-high            = 300
-
-; Electric fields      
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x                      = 
-E-xt                     = 
-E-y                      = 
-E-yt                     = 
-E-z                      = 
-E-zt                     = 
-
-; AdResS parameters    
-adress                   = no
-
-; User defined thingies
-user1-grps               = 
-user2-grps               = 
-userint1                 = 0
-userint2                 = 0
-userint3                 = 0
-userint4                 = 0
-userreal1                = 0
-userreal2                = 0
-userreal3                = 0
-userreal4                = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2#
deleted file mode 100644
index c09776c10a4d5232cb57217c318ec8fc507d03bf..0000000000000000000000000000000000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-;	File 'mdout.mdp' was generated
-;	By user: carlo (501)
-;	On host: Carlos-MacBook-Pro.local
-;	At date: Thu May 29 23:17:46 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include                  = 
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define                   = 
-
-; RUN CONTROL PARAMETERS
-integrator               = sd
-; Start time and timestep in ps
-tinit                    = 0
-dt                       = 0.002
-nsteps                   = 1000
-; For exact run continuation or redoing part of a run
-init_step                = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part          = 1
-; mode for center of mass motion removal
-comm-mode                = Linear
-; number of steps for center of mass motion removal
-nstcomm                  = 10
-; group(s) for center of mass motion removal
-comm-grps                = 
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric                  = 0
-ld-seed                  = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol                    = 10
-emstep                   = 0.01
-; Max number of iterations in relax-shells
-niter                    = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep                   = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep               = 1000
-nbfgscorr                = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi                     = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout                  = 10000
-nstvout                  = 10000
-nstfout                  = 0
-; Output frequency for energies to log file and energy file
-nstlog                   = 10000
-nstcalcenergy            = -1
-nstenergy                = 1000
-; Output frequency and precision for .xtc file
-nstxtcout                = 10
-xtc-precision            = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps                 = protein
-; Selection of energy groups
-energygrps               = 
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme            = Verlet
-; nblist update frequency
-nstlist                  = 10
-; ns algorithm (simple or grid)
-ns_type                  = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc                      = xyz
-periodic_molecules       = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift      = 0.0001
-; nblist cut-off        
-rlist                    = 0.9
-; long-range cut-off for switched potentials
-rlistlong                = -1
-nstcalclr                = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype              = pme
-coulomb-modifier         = Potential-shift-Verlet
-rcoulomb-switch          = 0
-rcoulomb                 = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r                = 1
-epsilon_rf               = 1
-; Method for doing Van der Waals
-vdw-type                 = cut-off
-vdw-modifier             = Potential-shift-Verlet
-; cut-off lengths       
-rvdw-switch              = 0
-rvdw                     = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr                 = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension          = 1
-; Separate tables between energy group pairs
-energygrp-table          = 
-; Spacing for the PME/PPPM FFT grid
-fourierspacing           = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx               = 0
-fourier_ny               = 0
-fourier_nz               = 0
-; EWALD/PME/PPPM parameters
-pme_order                = 4
-ewald_rtol               = 1e-05
-ewald_geometry           = 3d
-epsilon_surface          = 0
-optimize_fft             = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent         = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm             = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii               = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii                 = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent       = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc              = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha             = 1
-gb_obc_beta              = 0.8
-gb_obc_gamma             = 4.85
-gb_dielectric_offset     = 0.009
-sa_algorithm             = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension       = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling  
-tcoupl                   = No
-nsttcouple               = -1
-nh-chain-length          = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps                  = system
-; Time constant (ps) and reference temperature (K)
-tau_t                    = 1
-ref_t                    = 278
-; pressure coupling     
-Pcoupl                   = No
-Pcoupltype               = isotropic
-nstpcouple               = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p                    = 0.5
-compressibility          = 4.5e-5
-ref_p                    = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling         = No
-
-; OPTIONS FOR QMMM calculations
-QMMM                     = no
-; Groups treated Quantum Mechanically
-QMMM-grps                = 
-; QM method             
-QMmethod                 = 
-; QMMM scheme           
-QMMMscheme               = normal
-; QM basisset           
-QMbasis                  = 
-; QM charge             
-QMcharge                 = 
-; QM multiplicity       
-QMmult                   = 
-; Surface Hopping       
-SH                       = 
-; CAS space options     
-CASorbitals              = 
-CASelectrons             = 
-SAon                     = 
-SAoff                    = 
-SAsteps                  = 
-; Scale factor for MM charges
-MMChargeScaleFactor      = 1
-; Optimization of QM subsystem
-bOPT                     = 
-bTS                      = 
-
-; SIMULATED ANNEALING  
-; Type of annealing for each temperature group (no/single/periodic)
-annealing                = 
-; Number of time points to use for specifying annealing in each group
-annealing-npoints        = 
-; List of times at the annealing points for each group
-annealing-time           = 
-; Temp. at each annealing point, for each group.
-annealing-temp           = 
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel                  = yes
-gen_temp                 = 278.0
-gen_seed                 = -1
-
-; OPTIONS FOR BONDS    
-constraints              = all-bonds
-; Type of constraint algorithm
-constraint-algorithm     = Lincs
-; Do not constrain the start configuration
-continuation             = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR                = no
-; Relative tolerance of shake
-shake-tol                = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter               = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle          = 30
-; Convert harmonic bonds to morse potentials
-morse                    = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl           = 
-
-; WALLS                
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall                    = 0
-wall_type                = 9-3
-wall_r_linpot            = -1
-wall-atomtype            = 
-wall-density             = 
-wall_ewald_zfac          = 3
-
-; COM PULLING          
-; Pull type: no, umbrella, constraint or constant-force
-pull                     = no
-
-; ENFORCED ROTATION    
-; Enforced rotation: No or Yes
-rotation                 = no
-
-; NMR refinement stuff 
-; Distance restraints type: No, Simple or Ensemble
-disre                    = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting          = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed              = no
-disre-fc                 = 1000
-disre-tau                = 0
-; Output frequency for pair distances to energy file
-nstdisreout              = 100
-; Orientation restraints: No or Yes
-orire                    = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc                 = 0
-orire-tau                = 0
-orire-fitgrp             = 
-; Output frequency for trace(SD) and S to energy file
-nstorireout              = 100
-
-; Free energy variables
-free-energy              = no
-couple-moltype           = 
-couple-lambda0           = vdw-q
-couple-lambda1           = vdw-q
-couple-intramol          = no
-init-lambda              = 0
-init-lambda-state        = -1
-delta-lambda             = 0
-nstdhdl                  = 10
-fep-lambdas              = 
-mass-lambdas             = 
-coul-lambdas             = 
-vdw-lambdas              = 
-bonded-lambdas           = 
-restraint-lambdas        = 
-temperature-lambdas      = 
-calc-lambda-neighbors    = 1
-init-lambda-weights      = 
-dhdl-print-energy        = no
-sc-alpha                 = 0
-sc-power                 = 0
-sc-r-power               = 6
-sc-sigma                 = 0.3
-sc-coul                  = no
-separate-dhdl-file       = yes
-dhdl-derivatives         = yes
-dh_hist_size             = 0
-dh_hist_spacing          = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps                 = 
-accelerate               = 
-freezegrps               = 
-freezedim                = 
-cos-acceleration         = 0
-deform                   = 
-
-; simulated tempering variables
-simulated-tempering      = no
-simulated-tempering-scaling = geometric
-sim-temp-low             = 300
-sim-temp-high            = 300
-
-; Electric fields      
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x                      = 
-E-xt                     = 
-E-y                      = 
-E-yt                     = 
-E-z                      = 
-E-zt                     = 
-
-; AdResS parameters    
-adress                   = no
-
-; User defined thingies
-user1-grps               = 
-user2-grps               = 
-userint1                 = 0
-userint2                 = 0
-userint3                 = 0
-userint4                 = 0
-userreal1                = 0
-userreal2                = 0
-userreal3                = 0
-userreal4                = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3#
deleted file mode 100644
index 36bc5460591fc48e2038618c6036a90837fcf02b..0000000000000000000000000000000000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-;	File 'mdout.mdp' was generated
-;	By user: carlo (501)
-;	On host: Carlos-MacBook-Pro.local
-;	At date: Thu May 29 23:17:47 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include                  = 
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define                   = 
-
-; RUN CONTROL PARAMETERS
-integrator               = sd
-; Start time and timestep in ps
-tinit                    = 0
-dt                       = 0.002
-nsteps                   = 1000
-; For exact run continuation or redoing part of a run
-init_step                = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part          = 1
-; mode for center of mass motion removal
-comm-mode                = Linear
-; number of steps for center of mass motion removal
-nstcomm                  = 10
-; group(s) for center of mass motion removal
-comm-grps                = 
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric                  = 0
-ld-seed                  = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol                    = 10
-emstep                   = 0.01
-; Max number of iterations in relax-shells
-niter                    = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep                   = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep               = 1000
-nbfgscorr                = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi                     = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout                  = 10000
-nstvout                  = 10000
-nstfout                  = 0
-; Output frequency for energies to log file and energy file
-nstlog                   = 10000
-nstcalcenergy            = -1
-nstenergy                = 1000
-; Output frequency and precision for .xtc file
-nstxtcout                = 10
-xtc-precision            = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps                 = protein
-; Selection of energy groups
-energygrps               = 
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme            = Verlet
-; nblist update frequency
-nstlist                  = 10
-; ns algorithm (simple or grid)
-ns_type                  = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc                      = xyz
-periodic_molecules       = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift      = 0.0001
-; nblist cut-off        
-rlist                    = 0.9
-; long-range cut-off for switched potentials
-rlistlong                = -1
-nstcalclr                = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype              = pme
-coulomb-modifier         = Potential-shift-Verlet
-rcoulomb-switch          = 0
-rcoulomb                 = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r                = 1
-epsilon_rf               = 1
-; Method for doing Van der Waals
-vdw-type                 = cut-off
-vdw-modifier             = Potential-shift-Verlet
-; cut-off lengths       
-rvdw-switch              = 0
-rvdw                     = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr                 = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension          = 1
-; Separate tables between energy group pairs
-energygrp-table          = 
-; Spacing for the PME/PPPM FFT grid
-fourierspacing           = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx               = 0
-fourier_ny               = 0
-fourier_nz               = 0
-; EWALD/PME/PPPM parameters
-pme_order                = 4
-ewald_rtol               = 1e-05
-ewald_geometry           = 3d
-epsilon_surface          = 0
-optimize_fft             = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent         = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm             = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii               = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii                 = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent       = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc              = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha             = 1
-gb_obc_beta              = 0.8
-gb_obc_gamma             = 4.85
-gb_dielectric_offset     = 0.009
-sa_algorithm             = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension       = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling  
-tcoupl                   = No
-nsttcouple               = -1
-nh-chain-length          = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps                  = system
-; Time constant (ps) and reference temperature (K)
-tau_t                    = 1
-ref_t                    = 278
-; pressure coupling     
-Pcoupl                   = No
-Pcoupltype               = isotropic
-nstpcouple               = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p                    = 0.5
-compressibility          = 4.5e-5
-ref_p                    = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling         = No
-
-; OPTIONS FOR QMMM calculations
-QMMM                     = no
-; Groups treated Quantum Mechanically
-QMMM-grps                = 
-; QM method             
-QMmethod                 = 
-; QMMM scheme           
-QMMMscheme               = normal
-; QM basisset           
-QMbasis                  = 
-; QM charge             
-QMcharge                 = 
-; QM multiplicity       
-QMmult                   = 
-; Surface Hopping       
-SH                       = 
-; CAS space options     
-CASorbitals              = 
-CASelectrons             = 
-SAon                     = 
-SAoff                    = 
-SAsteps                  = 
-; Scale factor for MM charges
-MMChargeScaleFactor      = 1
-; Optimization of QM subsystem
-bOPT                     = 
-bTS                      = 
-
-; SIMULATED ANNEALING  
-; Type of annealing for each temperature group (no/single/periodic)
-annealing                = 
-; Number of time points to use for specifying annealing in each group
-annealing-npoints        = 
-; List of times at the annealing points for each group
-annealing-time           = 
-; Temp. at each annealing point, for each group.
-annealing-temp           = 
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel                  = yes
-gen_temp                 = 278.0
-gen_seed                 = -1
-
-; OPTIONS FOR BONDS    
-constraints              = all-bonds
-; Type of constraint algorithm
-constraint-algorithm     = Lincs
-; Do not constrain the start configuration
-continuation             = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR                = no
-; Relative tolerance of shake
-shake-tol                = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter               = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle          = 30
-; Convert harmonic bonds to morse potentials
-morse                    = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl           = 
-
-; WALLS                
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall                    = 0
-wall_type                = 9-3
-wall_r_linpot            = -1
-wall-atomtype            = 
-wall-density             = 
-wall_ewald_zfac          = 3
-
-; COM PULLING          
-; Pull type: no, umbrella, constraint or constant-force
-pull                     = no
-
-; ENFORCED ROTATION    
-; Enforced rotation: No or Yes
-rotation                 = no
-
-; NMR refinement stuff 
-; Distance restraints type: No, Simple or Ensemble
-disre                    = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting          = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed              = no
-disre-fc                 = 1000
-disre-tau                = 0
-; Output frequency for pair distances to energy file
-nstdisreout              = 100
-; Orientation restraints: No or Yes
-orire                    = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc                 = 0
-orire-tau                = 0
-orire-fitgrp             = 
-; Output frequency for trace(SD) and S to energy file
-nstorireout              = 100
-
-; Free energy variables
-free-energy              = no
-couple-moltype           = 
-couple-lambda0           = vdw-q
-couple-lambda1           = vdw-q
-couple-intramol          = no
-init-lambda              = 0
-init-lambda-state        = -1
-delta-lambda             = 0
-nstdhdl                  = 10
-fep-lambdas              = 
-mass-lambdas             = 
-coul-lambdas             = 
-vdw-lambdas              = 
-bonded-lambdas           = 
-restraint-lambdas        = 
-temperature-lambdas      = 
-calc-lambda-neighbors    = 1
-init-lambda-weights      = 
-dhdl-print-energy        = no
-sc-alpha                 = 0
-sc-power                 = 0
-sc-r-power               = 6
-sc-sigma                 = 0.3
-sc-coul                  = no
-separate-dhdl-file       = yes
-dhdl-derivatives         = yes
-dh_hist_size             = 0
-dh_hist_spacing          = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps                 = 
-accelerate               = 
-freezegrps               = 
-freezedim                = 
-cos-acceleration         = 0
-deform                   = 
-
-; simulated tempering variables
-simulated-tempering      = no
-simulated-tempering-scaling = geometric
-sim-temp-low             = 300
-sim-temp-high            = 300
-
-; Electric fields      
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x                      = 
-E-xt                     = 
-E-y                      = 
-E-yt                     = 
-E-z                      = 
-E-zt                     = 
-
-; AdResS parameters    
-adress                   = no
-
-; User defined thingies
-user1-grps               = 
-user2-grps               = 
-userint1                 = 0
-userint2                 = 0
-userint3                 = 0
-userint4                 = 0
-userreal1                = 0
-userreal2                = 0
-userreal3                = 0
-userreal4                = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4#
deleted file mode 100644
index a26a8485d54798114c30ac0dfbe3e3ff573a6f92..0000000000000000000000000000000000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-;	File 'mdout.mdp' was generated
-;	By user: carlo (501)
-;	On host: Carlos-MacBook-Pro.local
-;	At date: Thu May 29 23:17:48 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include                  = 
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define                   = 
-
-; RUN CONTROL PARAMETERS
-integrator               = sd
-; Start time and timestep in ps
-tinit                    = 0
-dt                       = 0.002
-nsteps                   = 1000
-; For exact run continuation or redoing part of a run
-init_step                = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part          = 1
-; mode for center of mass motion removal
-comm-mode                = Linear
-; number of steps for center of mass motion removal
-nstcomm                  = 10
-; group(s) for center of mass motion removal
-comm-grps                = 
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric                  = 0
-ld-seed                  = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol                    = 10
-emstep                   = 0.01
-; Max number of iterations in relax-shells
-niter                    = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep                   = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep               = 1000
-nbfgscorr                = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi                     = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout                  = 10000
-nstvout                  = 10000
-nstfout                  = 0
-; Output frequency for energies to log file and energy file
-nstlog                   = 10000
-nstcalcenergy            = -1
-nstenergy                = 1000
-; Output frequency and precision for .xtc file
-nstxtcout                = 10
-xtc-precision            = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps                 = protein
-; Selection of energy groups
-energygrps               = 
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme            = Verlet
-; nblist update frequency
-nstlist                  = 10
-; ns algorithm (simple or grid)
-ns_type                  = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc                      = xyz
-periodic_molecules       = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift      = 0.0001
-; nblist cut-off        
-rlist                    = 0.9
-; long-range cut-off for switched potentials
-rlistlong                = -1
-nstcalclr                = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype              = pme
-coulomb-modifier         = Potential-shift-Verlet
-rcoulomb-switch          = 0
-rcoulomb                 = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r                = 1
-epsilon_rf               = 1
-; Method for doing Van der Waals
-vdw-type                 = cut-off
-vdw-modifier             = Potential-shift-Verlet
-; cut-off lengths       
-rvdw-switch              = 0
-rvdw                     = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr                 = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension          = 1
-; Separate tables between energy group pairs
-energygrp-table          = 
-; Spacing for the PME/PPPM FFT grid
-fourierspacing           = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx               = 0
-fourier_ny               = 0
-fourier_nz               = 0
-; EWALD/PME/PPPM parameters
-pme_order                = 4
-ewald_rtol               = 1e-05
-ewald_geometry           = 3d
-epsilon_surface          = 0
-optimize_fft             = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent         = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm             = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii               = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii                 = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent       = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc              = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha             = 1
-gb_obc_beta              = 0.8
-gb_obc_gamma             = 4.85
-gb_dielectric_offset     = 0.009
-sa_algorithm             = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension       = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling  
-tcoupl                   = No
-nsttcouple               = -1
-nh-chain-length          = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps                  = system
-; Time constant (ps) and reference temperature (K)
-tau_t                    = 1
-ref_t                    = 278
-; pressure coupling     
-Pcoupl                   = No
-Pcoupltype               = isotropic
-nstpcouple               = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p                    = 0.5
-compressibility          = 4.5e-5
-ref_p                    = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling         = No
-
-; OPTIONS FOR QMMM calculations
-QMMM                     = no
-; Groups treated Quantum Mechanically
-QMMM-grps                = 
-; QM method             
-QMmethod                 = 
-; QMMM scheme           
-QMMMscheme               = normal
-; QM basisset           
-QMbasis                  = 
-; QM charge             
-QMcharge                 = 
-; QM multiplicity       
-QMmult                   = 
-; Surface Hopping       
-SH                       = 
-; CAS space options     
-CASorbitals              = 
-CASelectrons             = 
-SAon                     = 
-SAoff                    = 
-SAsteps                  = 
-; Scale factor for MM charges
-MMChargeScaleFactor      = 1
-; Optimization of QM subsystem
-bOPT                     = 
-bTS                      = 
-
-; SIMULATED ANNEALING  
-; Type of annealing for each temperature group (no/single/periodic)
-annealing                = 
-; Number of time points to use for specifying annealing in each group
-annealing-npoints        = 
-; List of times at the annealing points for each group
-annealing-time           = 
-; Temp. at each annealing point, for each group.
-annealing-temp           = 
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel                  = yes
-gen_temp                 = 278.0
-gen_seed                 = -1
-
-; OPTIONS FOR BONDS    
-constraints              = all-bonds
-; Type of constraint algorithm
-constraint-algorithm     = Lincs
-; Do not constrain the start configuration
-continuation             = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR                = no
-; Relative tolerance of shake
-shake-tol                = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter               = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle          = 30
-; Convert harmonic bonds to morse potentials
-morse                    = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl           = 
-
-; WALLS                
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall                    = 0
-wall_type                = 9-3
-wall_r_linpot            = -1
-wall-atomtype            = 
-wall-density             = 
-wall_ewald_zfac          = 3
-
-; COM PULLING          
-; Pull type: no, umbrella, constraint or constant-force
-pull                     = no
-
-; ENFORCED ROTATION    
-; Enforced rotation: No or Yes
-rotation                 = no
-
-; NMR refinement stuff 
-; Distance restraints type: No, Simple or Ensemble
-disre                    = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting          = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed              = no
-disre-fc                 = 1000
-disre-tau                = 0
-; Output frequency for pair distances to energy file
-nstdisreout              = 100
-; Orientation restraints: No or Yes
-orire                    = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc                 = 0
-orire-tau                = 0
-orire-fitgrp             = 
-; Output frequency for trace(SD) and S to energy file
-nstorireout              = 100
-
-; Free energy variables
-free-energy              = no
-couple-moltype           = 
-couple-lambda0           = vdw-q
-couple-lambda1           = vdw-q
-couple-intramol          = no
-init-lambda              = 0
-init-lambda-state        = -1
-delta-lambda             = 0
-nstdhdl                  = 10
-fep-lambdas              = 
-mass-lambdas             = 
-coul-lambdas             = 
-vdw-lambdas              = 
-bonded-lambdas           = 
-restraint-lambdas        = 
-temperature-lambdas      = 
-calc-lambda-neighbors    = 1
-init-lambda-weights      = 
-dhdl-print-energy        = no
-sc-alpha                 = 0
-sc-power                 = 0
-sc-r-power               = 6
-sc-sigma                 = 0.3
-sc-coul                  = no
-separate-dhdl-file       = yes
-dhdl-derivatives         = yes
-dh_hist_size             = 0
-dh_hist_spacing          = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps                 = 
-accelerate               = 
-freezegrps               = 
-freezedim                = 
-cos-acceleration         = 0
-deform                   = 
-
-; simulated tempering variables
-simulated-tempering      = no
-simulated-tempering-scaling = geometric
-sim-temp-low             = 300
-sim-temp-high            = 300
-
-; Electric fields      
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x                      = 
-E-xt                     = 
-E-y                      = 
-E-yt                     = 
-E-z                      = 
-E-zt                     = 
-
-; AdResS parameters    
-adress                   = no
-
-; User defined thingies
-user1-grps               = 
-user2-grps               = 
-userint1                 = 0
-userint2                 = 0
-userint3                 = 0
-userint4                 = 0
-userreal1                = 0
-userreal2                = 0
-userreal3                = 0
-userreal4                = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# b/user-doc/tutorials/belfast-9a/system/#topol.tpr.1#
deleted file mode 100644
index 041a882226a41d78d2fdf81cf9a7e5b66e4cd112..0000000000000000000000000000000000000000
Binary files a/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# and /dev/null differ
diff --git a/user-doc/tutorials/belfast-9a/system/mdout.mdp b/user-doc/tutorials/belfast-9a/system/mdout.mdp
index f7a0b3a2db962a087ff5d36b53bd2def047d85f8..764812dfae2a0942e8ff11b573fe687eb227f713 100644
--- a/user-doc/tutorials/belfast-9a/system/mdout.mdp
+++ b/user-doc/tutorials/belfast-9a/system/mdout.mdp
@@ -1,8 +1,8 @@
 ;
 ;	File 'mdout.mdp' was generated
 ;	By user: carlo (501)
-;	On host: Carlos-MacBook-Pro.local
-;	At date: Thu May 29 23:17:49 2014
+;	On host: Carlos-MBP.fritz.box
+;	At date: Sun Oct 16 17:33:14 2016
 ;
 
 ; VARIOUS PREPROCESSING OPTIONS
@@ -59,16 +59,17 @@ nstlog                   = 10000
 nstcalcenergy            = -1
 nstenergy                = 1000
 ; Output frequency and precision for .xtc file
-nstxtcout                = 10
-xtc-precision            = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps                 = protein
+nstxout-compressed       = 10
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = protein
 ; Selection of energy groups
 energygrps               = 
 
 ; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
 cutoff-scheme            = Verlet
 ; nblist update frequency
 nstlist                  = 10
@@ -77,9 +78,9 @@ ns_type                  = grid
 ; Periodic boundary conditions: xyz, no, xy
 pbc                      = xyz
 periodic_molecules       = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
 ; a value of -1 means: use rlist
-verlet-buffer-drift      = 0.0001
+verlet-buffer-tolerance  = 0.0001
 ; nblist cut-off        
 rlist                    = 0.9
 ; long-range cut-off for switched potentials
@@ -116,9 +117,10 @@ fourier_nz               = 0
 ; EWALD/PME/PPPM parameters
 pme_order                = 4
 ewald_rtol               = 1e-05
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
 ewald_geometry           = 3d
 epsilon_surface          = 0
-optimize_fft             = yes
 
 ; IMPLICIT SOLVENT ALGORITHM
 implicit_solvent         = No
@@ -221,7 +223,7 @@ Shake-SOR                = no
 ; Relative tolerance of shake
 shake-tol                = 0.0001
 ; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
+lincs-order              = 6
 ; Number of iterations in the final step of LINCS. 1 is fine for
 ; normal simulations, but use 2 to conserve energy in NVE runs.
 ; For energy minimization with constraints it should be 4 to 8.
@@ -253,6 +255,9 @@ pull                     = no
 ; Enforced rotation: No or Yes
 rotation                 = no
 
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
 ; NMR refinement stuff 
 ; Distance restraints type: No, Simple or Ensemble
 disre                    = No
@@ -321,12 +326,19 @@ sim-temp-high            = 300
 ; Format is number of terms (int) and for all terms an amplitude (real)
 ; and a phase angle (real)
 E-x                      = 
+; Time dependent (pulsed) electric field. Format is omega, time for pulse
+; peak, and sigma (width) for pulse. Sigma = 0 removes pulse, leaving
+; the field to be a cosine function.
 E-xt                     = 
 E-y                      = 
 E-yt                     = 
 E-z                      = 
 E-zt                     = 
 
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+
 ; AdResS parameters    
 adress                   = no
 
diff --git a/user-doc/tutorials/belfast-9a/system/nvt.mdp b/user-doc/tutorials/belfast-9a/system/nvt.mdp
index 8a27d287dea34e1e1c712afb8bb4fe76fd331a04..af7fdfb90f58cc7a44dd64ff09b1c7945a1a92e5 100644
--- a/user-doc/tutorials/belfast-9a/system/nvt.mdp
+++ b/user-doc/tutorials/belfast-9a/system/nvt.mdp
@@ -221,7 +221,7 @@ Shake-SOR                = no
 ; Relative tolerance of shake
 shake-tol                = 0.0001
 ; Highest order in the expansion of the constraint coupling matrix
-lincs-order              = 4
+lincs-order              = 6
 ; Number of iterations in the final step of LINCS. 1 is fine for
 ; normal simulations, but use 2 to conserve energy in NVE runs.
 ; For energy minimization with constraints it should be 4 to 8.
diff --git a/user-doc/tutorials/belfast-9a/system/topol.tpr b/user-doc/tutorials/belfast-9a/system/topol.tpr
index cb18503c191b24a9ed533e152407f13bd1c505ae..70e14b9c48f0db1b01a98d5dbdb0b81149c45d96 100644
Binary files a/user-doc/tutorials/belfast-9a/system/topol.tpr and b/user-doc/tutorials/belfast-9a/system/topol.tpr differ
diff --git a/user-doc/tutorials/belfast-9a/third/plumed.dat b/user-doc/tutorials/belfast-9a/third/plumed.dat
index ea42d93f81dad9f61e9f086f2601b4f487922ced..de17ff543bdbb6dc1151c06443e3b3f21a58fa1b 100644
--- a/user-doc/tutorials/belfast-9a/third/plumed.dat
+++ b/user-doc/tutorials/belfast-9a/third/plumed.dat
@@ -1,8 +1,7 @@
 RDC ...
-ENSEMBLE
-CORRELATION
 GYROM=-72.5388
-SCALE=0.001060 
+SCALE=0.001060
+ADDCOUPLINGS 
 ATOMS1=20,21 COUPLING1=8.17
 ATOMS2=37,38 COUPLING2=-8.271
 ATOMS3=56,57 COUPLING3=-10.489
@@ -77,9 +76,8 @@ LABEL=nh
 
 RDC ...
 GYROM=179.9319
-ENSEMBLE
-CORRELATION
 SCALE=0.00125
+ADDCOUPLINGS
 ATOMS1=5,6 COUPLING1=-16.4200
 ATOMS2=22,23 COUPLING2=7.6090
 ATOMS3=39,40 COUPLING3=12.1850
@@ -148,8 +146,7 @@ LABEL=caha
 RDC ...
 GYROM=-18.2385
 SCALE=0.00117
-ENSEMBLE
-CORRELATION
+ADDCOUPLINGS
 ATOMS1=18,20 COUPLING1=-0.816
 ATOMS2=35,37 COUPLING2=2.106
 ATOMS3=54,56 COUPLING3=-0.142
@@ -223,8 +220,7 @@ LABEL=cn
 RDC ...
 GYROM=179.9319
 SCALE=0.00100
-ENSEMBLE
-CORRELATION
+ADDCOUPLINGS
 ATOMS1=18,21 COUPLING1=1.608
 ATOMS2=35,38 COUPLING2=-2.927
 ATOMS3=54,57 COUPLING3=2.066
@@ -295,10 +291,9 @@ LABEL=chn
 ... RDC
 
 RDC ...
-ENSEMBLE
-CORRELATION
 GYROM=45.2404
 SCALE=0.00115
+ADDCOUPLINGS
 ATOMS1=5,18 COUPLING1=-2.42
 ATOMS2=22,35 COUPLING2=0.613
 ATOMS3=39,54 COUPLING3=-1.055
@@ -367,10 +362,9 @@ LABEL=cac
 ... RDC
 
 RDC ...
-ENSEMBLE
-CORRELATION
 GYROM=45.2404
 SCALE=0.00105
+ADDCOUPLINGS
 ATOMS1=5,7 COUPLING1=1.6670
 ATOMS2=94,96 COUPLING2=2.0980
 ATOMS3=116,118 COUPLING3=1.5750
@@ -413,9 +407,23 @@ ATOMS39=1117,1119 COUPLING39=1.8100
 LABEL=cacb
 ... RDC
 
-rdce: RESTRAINT ARG=nh,caha KAPPA=0.,0. SLOPE=-5000.0,-5000 AT=1.,1.0
+enh: ENSEMBLE ARG=(nh\.rdc_.*)
+ecaha: ENSEMBLE ARG=(caha\.rdc_.*)
+ecn: ENSEMBLE ARG=(cn\.rdc_.*)
+echn: ENSEMBLE ARG=(chn\.rdc_.*)
+ecac: ENSEMBLE ARG=(cac\.rdc_.*)
+ecacb: ENSEMBLE ARG=(cacb\.rdc_.*)
 
-PRINT ARG=nh,caha,cn,chn,cac,cacb FILE=COLVAR STRIDE=20
+stnh: STATS ARG=enh.* PARARG=(nh\.exp_.*)
+stcaha: STATS ARG=ecaha.* PARARG=(caha\.exp_.*)
+stcn: STATS ARG=ecn.* PARARG=(cn\.exp_.*)
+stchn: STATS ARG=echn.* PARARG=(chn\.exp_.*)
+stcac: STATS ARG=ecac.* PARARG=(cac\.exp_.*)
+stcacb: STATS ARG=ecacb.* PARARG=(cacb\.exp_.*)
+
+rdce: RESTRAINT ARG=stnh.corr KAPPA=0. SLOPE=-500.0 AT=1.0
+
+PRINT ARG=stnh.corr,stcaha.corr,stcn.corr,stchn.corr,stcac.corr,stcacb.corr FILE=COLVAR STRIDE=20
 FLUSH STRIDE=40
 
 ENDPLUMED
diff --git a/user-doc/tutorials/cambridge-3/plumed.dat.0 b/user-doc/tutorials/cambridge-3/plumed.0.dat
similarity index 100%
rename from user-doc/tutorials/cambridge-3/plumed.dat.0
rename to user-doc/tutorials/cambridge-3/plumed.0.dat
diff --git a/user-doc/tutorials/cambridge-3/plumed.dat.1 b/user-doc/tutorials/cambridge-3/plumed.1.dat
similarity index 100%
rename from user-doc/tutorials/cambridge-3/plumed.dat.1
rename to user-doc/tutorials/cambridge-3/plumed.1.dat
diff --git a/user-doc/tutorials/cambridge-3/plumed.dat.2 b/user-doc/tutorials/cambridge-3/plumed.2.dat
similarity index 100%
rename from user-doc/tutorials/cambridge-3/plumed.dat.2
rename to user-doc/tutorials/cambridge-3/plumed.2.dat
diff --git a/user-doc/tutorials/cambridge-3/plumed.dat.3 b/user-doc/tutorials/cambridge-3/plumed.3.dat
similarity index 100%
rename from user-doc/tutorials/cambridge-3/plumed.dat.3
rename to user-doc/tutorials/cambridge-3/plumed.3.dat
diff --git a/user-doc/tutorials/cambridge.txt b/user-doc/tutorials/cambridge.txt
index fa2df772ed3f7d291ac65ca69b4fb654b7cc8c3b..24602afec6c70326b9a8fc973bd2fa292cda5635 100644
--- a/user-doc/tutorials/cambridge.txt
+++ b/user-doc/tutorials/cambridge.txt
@@ -19,8 +19,6 @@ and to wander around in the manual to discover the many available features
 and to do the other, more complete, tutorials. Here 
 we are going to present only a very narrow selection of methods.
 
-We here use PLUMED 2.1, simulations are made using GROMACS 4.6.7. However, these examples could be easily converted to other MD software.
-
 Users are expected to write PLUMED input files based on the instructions below.
 
 \section cambridge-toymodel Alanine dipeptide: our toy model
@@ -107,8 +105,6 @@ efficiently in the time scale of the simulation.
 Additional information can be found in the several review papers on metadynamics 
 \cite gerv-laio09review \cite WCMS:WCMS31 \cite WCMS:WCMS1103.
 
-
-
 \subsection cambridge-exercise-1-1  Setup, run, and analyse a well-tempered metadynamics simulation
 
 In this exercise, we will run a well-tempered metadynamics simulation on alanine dipeptide in vacuum, 
@@ -128,7 +124,7 @@ psi: TORSION ATOMS=7,9,15,17
 # Well-tempered metadynamics is activated,
 # and the biasfactor is set to 6.0
 #
-metad: METAD ARG=phi,psi PACE=500 HEIGHT=1.2 SIGMA=0.35,0.35 FILE=HILLS BIASFACTOR=6.0 TEMP=300.0
+metad: METAD ARG=phi,psi PACE=500 HEIGHT=1.2 SIGMA=0.35,0.35 FILE=HILLS BIASFACTOR=6.0
 
 # monitor the two variables and the metadynamics bias potential
 PRINT STRIDE=10 ARG=phi,psi,metad.bias FILE=COLVAR
@@ -150,7 +146,7 @@ Once the PLUMED input file is prepared, one has to run Gromacs with the option t
 read the input file:
 
 \verbatim
-mdrun_mpi -plumed
+gmx_mpi mdrun -plumed
 \endverbatim
 
 During the metadynamics simulation, PLUMED will create two files, named COLVAR and HILLS.
@@ -359,7 +355,7 @@ The, in this case, two replicas start from the same GROMACS topology file replic
 Finally, GROMACS is launched as a parallel run on 4 cores, with one replica per core, with the command 
 
 \verbatim
-mpirun -np 4 mdrun_mpi -s topol -plumed plumed -multi 4 -replex 10000 >& log &
+mpirun -np 4 gmx_mpi mdrun -s topol -plumed plumed -multi 4 -replex 10000 >& log &
 \endverbatim
 
 where -replex 10000 indicates that every 10000 molecular-dynamics steps exchanges are attempted
@@ -524,7 +520,7 @@ d1: DISTANCE ATOMS=5,33
 # this is the averaging of the distance among the replicas
 ed1: ENSEMBLE ARG=d1
 # this is the restraint applied on the averaged distance to match the experimental one
-RESTRAINT ARG=ed1.d1 KAPPA=200000 AT=0.656214
+RESTRAINT ARG=ed1.d1 KAPPA=100000 AT=0.656214
 \endverbatim
 (see \ref DISTANCE, \ref ENSEMBLE, and \ref RESTRAINT).
 
diff --git a/user-doc/tutorials/cineca.txt b/user-doc/tutorials/cineca.txt
index 694a892024aac2e80216db1e80bbfe5ceb85b2d2..976c96c85790c42b2d29c57a474e05a950165ed9 100644
--- a/user-doc/tutorials/cineca.txt
+++ b/user-doc/tutorials/cineca.txt
@@ -91,7 +91,7 @@ that can be modified and used to generate a new .tpr file.
 
 GROMACS can be run (interactively) using the following command:
 \verbatim
-> mdrun_mpi -s ../SETUP/topolA.tpr -nsteps 10000 -x traj.xtc
+> gmx_mpi mdrun -s ../SETUP/topolA.tpr -nsteps 10000 -x traj.xtc
 \endverbatim
 The nsteps flags can be used to change the number of timesteps and topolA.tpr is the name of the tpr file.
 While running, GROMACS will produce a md.log file, with log information, and a traj.xtc file, with a binary trajectory.
@@ -102,7 +102,7 @@ The trajectory can be visualized with VMD using:
 
 To activate PLUMED during a GROMACS MD simulation, you need to add the -plumed flag
 \verbatim
-> mdrun_mpi -s ../SETUP/topolA.tpr -nsteps 10000 -plumed plumed.dat -x traj.xtc
+> gmx_mpi mdrun -s ../SETUP/topolA.tpr -nsteps 10000 -plumed plumed.dat -x traj.xtc
 \endverbatim
 Here plumed.dat is the name of the PLUMED input file. Notice that PLUMED will write
 information in the md.log that could be useful to verify if the simulation has been set up properly.
@@ -345,7 +345,7 @@ Once the PLUMED input file is prepared, one has to run GROMACS with the option t
 read the input file:
 
 \verbatim
-mdrun_mpi -s ../SETUP/topolA.tpr -plumed plumed.dat -nsteps 5000000 -x traj.xtc
+gmx_mpi mdrun -s ../SETUP/topolA.tpr -plumed plumed.dat -nsteps 5000000 -x traj.xtc
 \endverbatim
 
 During the metadynamics simulation, PLUMED will create two files, named COLVAR and HILLS.
@@ -679,7 +679,7 @@ several simultaneous simulations. This can be done with GROMACS using the
 multi replica framework. That is, if you have 4 tpr files named topol0.tpr,
 topol1.tpr, topol2.tpr, topol3.tpr you can run 4 simultaneous simulations.
 \verbatim
-> mpirun -np 4 mdrun_mpi -s topol.tpr -plumed plumed.dat -multi 4 -nsteps 500000
+> mpirun -np 4 gmx_mpi mdrun -s topol.tpr -plumed plumed.dat -multi 4 -nsteps 500000
 \endverbatim
 Each of the 4 replicas will open a different topol file, and GROMACS will
 take care of adding the replica number before the .tpr suffix.
@@ -805,7 +805,7 @@ done
 And then run GROMACS with the following command: 
 
 \verbatim
-mpirun -np 32 mdrun_mpi -plumed plumed.dat -s topol.tpr -multi 32 -replex 1000 -nsteps 500000 -x traj.xtc
+mpirun -np 32 gmx_mpi mdrun -plumed plumed.dat -s topol.tpr -multi 32 -replex 1000 -nsteps 500000 -x traj.xtc
 \endverbatim
 
 To be able to combine data from all the simulations, it is necessary to have an overlap between 
diff --git a/user-doc/tutorials/hrex.txt b/user-doc/tutorials/hrex.txt
index b3c4f6f754d853899499e9a9d5c3401f9f41d8a1..71f28719d2666b70ab97771d3812752e991351b9 100644
--- a/user-doc/tutorials/hrex.txt
+++ b/user-doc/tutorials/hrex.txt
@@ -13,12 +13,16 @@ This implementation is very close to the one used to produce the data in this pa
 robust enough. However, be sure that you understand its limitations and
 to perform all the tests discussed in this page before using it in production.
 
-\section multipletopologies Generate multiple topologies
+In this short tutorial you will learn how to do two things:
+- Generate scaled topologies with `plumed partial_tempering`. This is actually not directly related to
+  the `-hrex` flag.
+- Run GROMACS with replica exchange and multiple topologies.
 
-Plumed comes with a `partial_tempering` command line tool that can be used to generate
-multiple topologies. Notice that you might want to generate these topologies
-by userself. This step is totally independent from the use of the `-hrex` flag.
+\section multipletopologies Generate scaled topologies
 
+Plumed comes with a `partial_tempering` command line tool that can be used to generate
+scaled topologies. Notice that you might want to generate these topologies
+by yourself. This step is totally independent from the use of the `-hrex` flag.
 
 The `partial_tempering` tool can be invoked as follows:
 \verbatim
@@ -85,7 +89,7 @@ all other terms (bonds/bends) are identical.
 If GROMACS has been patched with PLUMED it should accept the -hrex option
 in mdrun. Please double check this (mdrun -h should list this possibility).
 Notice that not all the versions of GROMACS allow this feature.
-First of all prepare separate topologies for each replicas using plumed partial_tempering
+First of all prepare separate topologies for each replicas using `plumed partial_tempering`
 tool as shown above (or using some other tool). Then run a normal replica exchange with gromacs adding the flag "-hrex" on the command line.
 
 A complete run script could be adapted from the following
@@ -125,7 +129,7 @@ do
 # -maxwarn is often needed because box could be charged
   grompp_mpi_d  -maxwarn 1 -o topol$i.tpr -f grompp$i.mdp -p topol$i.top
 done
-mpirun -np $nrep mdrun_mpi_d -v -plumed plumed.dat -multi $nrep -replex 100 -nsteps 15000000 -hrex
+mpirun -np $nrep gmx_mpi mdrun_d -v -plumed plumed.dat -multi $nrep -replex 100 -nsteps 15000000 -hrex
 \endverbatim
 
 Notice that total cell could be charged. This happens whenever the scaled portion of the system
@@ -147,7 +151,9 @@ expected to be very small.
 
 
 Warnings:
-- Topologies should have the same number of atoms, same masses and same constraint topology
+- Topologies should have the same number of atoms, same masses and same constraint topology.
+  Some of these differences (e.g. masses) are not explicitly checked and might lead to
+  unnoticed errors in the final results.
 - Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs
   GROMACS is going to change nstlist automatically, be sure that it still divides replex.
 - Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty
diff --git a/user-doc/tutorials/munster.txt b/user-doc/tutorials/munster.txt
index 6de5b465d39c554616c413105503c191cd0db32c..98efd99a217a54a350754a43f8a9e7b6a3bcb555 100644
--- a/user-doc/tutorials/munster.txt
+++ b/user-doc/tutorials/munster.txt
@@ -90,7 +90,7 @@ namely:
 
 Gromacs md can be run using on the command line:
 \verbatim
-> mdrun_mpi -s topolA.tpr -nsteps 10000
+> gmx_mpi mdrun -s topolA.tpr -nsteps 10000
 \endverbatim
 The nsteps flags can be used to change the number of timesteps and topolA.tpr is the name of the tpr file.
 While running, gromacs will produce an md.log file, with log information, and a traj.xtc file, with a binary trajectory.
@@ -101,7 +101,7 @@ The trajectory can be visualized with VMD using a command such as
 
 To run a simulation with gromacs+plumed you just need to add a -plumed flag
 \verbatim
-> mdrun_mpi -s topolA.tpr -nsteps 10000 -plumed plumed.dat
+> gmx_mpi mdrun -s topolA.tpr -nsteps 10000 -plumed plumed.dat
 \endverbatim
 Here plumed.dat is the name of the plumed input file. Notice that PLUMED will write
 information in the md.log that could be useful to verify if the simulation has been set up properly.
@@ -490,7 +490,7 @@ Once the PLUMED input file is prepared, one has to run Gromacs with the option t
 read the input file:
 
 \verbatim
-mdrun_mpi -s ../TOPO/topolA.tpr -plumed plumed.dat -nsteps 5000000
+gmx_mpi mdrun -s ../TOPO/topolA.tpr -plumed plumed.dat -nsteps 5000000
 \endverbatim
 
 During the metadynamics simulation, PLUMED will create two files, named COLVAR and HILLS.
@@ -656,7 +656,7 @@ Once the PLUMED input file is prepared, one has to run Gromacs with the option t
 read the input file:
 
 \verbatim
-mdrun_mpi -s ../TOPO/topolA.tpr -plumed plumed.dat -nsteps 5000000
+gmx_mpi mdrun -s ../TOPO/topolA.tpr -plumed plumed.dat -nsteps 5000000
 \endverbatim
 
 As we did in the previous exercise, we can use COLVAR to visualize the behavior of the CV during the simulation.
@@ -861,7 +861,7 @@ several simultaneous simulations. This can be done with gromacs using the
 multi replica framework. That is, if you have 4 tpr files named topol0.tpr,
 topol1.tpr, topol2.tpr, topol3.tpr you can run 4 simultaneous simulations.
 \verbatim
-> mpirun -np 4 mdrun_mpi -s topol.tpr -plumed plumed.dat -multi 4 -nsteps 500000
+> mpirun -np 4 gmx_mpi mdrun -s topol.tpr -plumed plumed.dat -multi 4 -nsteps 500000
 \endverbatim
 Each of the 4 replicas will open a different topol file, and GROMACS will
 take care of adding the replica number before the .tpr suffix.
@@ -983,7 +983,7 @@ fi
 done
 
 # run REM
-mpirun -np $nrep mdrun_mpi -plumed plumed.dat -s topol.tpr -multi $nrep -replex 1000 -nsteps 500000
+mpirun -np $nrep gmx_mpi mdrun -plumed plumed.dat -s topol.tpr -multi $nrep -replex 1000 -nsteps 500000
 \endverbatim
 
 To be able to combine data from all the simulations, it is necessary to have an overlap between