diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp index 2175bf00c2bed5d2e3fa571f07312923f8933707..b19ca1a23946d55ebda674a700c4f441f5e67464 100644 --- a/src/core/PlumedMain.cpp +++ b/src/core/PlumedMain.cpp @@ -362,12 +362,10 @@ void PlumedMain::init(){ if(!log.isOpen()) log.link(stdout); log<<"PLUMED is starting\n"; log<<"PLUMED compiled on " __DATE__ " at " __TIME__ "\n"; - log<<"There is not yet a published paper describing this software.\n"; - log<<"If you use it in a publication please explicitly state\n"; - log<<"which version you are using and cite the previous paper "; - log<<cite("Bonomi, Branduardi, Bussi, Camilloni, Provasi, Raiteri, Donadio, Marinelli, Pietrucci,\n Broglia and Parrinello, Comp. Phys. Comm. 180, 1961 (2009)"); + log<<"Please cite this paper when using PLUMED "; + log<<cite("Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. DOI:10.1016/j.cpc.2013.09.018 (2013)"); log<<"\n"; - log<<"For further information see the PLUMED web page at www.plumed-code.org\n"; + log<<"For further information see the PLUMED web page at http://www.plumed-code.org\n"; log.printf("Molecular dynamics engine: %s\n",MDEngine.c_str()); log.printf("Precision of reals: %d\n",atoms.getRealPrecision()); log.printf("Running over %d %s\n",comm.Get_size(),(comm.Get_size()>1?"nodes":"node")); diff --git a/src/lib/modulefile.in b/src/lib/modulefile.in index 520afd73c7e6bc2450c1c152796a53490d253f5b..24ca2f3d1e8a6f978ebaffa10b756951b3202d87 100644 --- a/src/lib/modulefile.in +++ b/src/lib/modulefile.in @@ -36,5 +36,5 @@ if { [module-info mode load] && [ info exists ::env(PLUMED_KERNEL) ] } { prepend-path LIBRARY_PATH $prefix/lib/ prepend-path LD_LIBRARY_PATH $prefix/lib/ prepend-path DYLD_LIBRARY_PATH $prefix/lib/ -setenv PLUMED_KERNEL $prefix/lib/libplumedKernel.dylib +setenv PLUMED_KERNEL $prefix/lib/libplumedKernel.$soext } diff --git a/src/secondarystructure/SecondaryStructureRMSD.cpp b/src/secondarystructure/SecondaryStructureRMSD.cpp index 61c32650dfbe0406a0007fe8942274913ee226e5..215738c0233985cf00fd34e3a475b1c13cd57bb2 100644 --- a/src/secondarystructure/SecondaryStructureRMSD.cpp +++ b/src/secondarystructure/SecondaryStructureRMSD.cpp @@ -110,7 +110,7 @@ void SecondaryStructureRMSD::readBackboneAtoms( const std::vector<std::string>& log.printf(" examining all possible secondary structure combinations"); } else { log.printf(" examining secondary struture in residue poritions : %s ",resstrings[0].c_str() ); - for(unsigned i=1;i<resstrings.size();++i) log.printf(", %s",resstrings[1].c_str() ); + for(unsigned i=1;i<resstrings.size();++i) log.printf(", %s",resstrings[i].c_str() ); log.printf("\n"); } } diff --git a/user-doc/Analysis.txt b/user-doc/Analysis.txt index c45204f8419d991c90df97dbb278f93b87a3f866..bd8cb825d63c5b27664224f99f6e6bd00c89778a 100644 --- a/user-doc/Analysis.txt +++ b/user-doc/Analysis.txt @@ -2,7 +2,7 @@ \page Analysis Analysis -Once you have calculated a number of collective variables plumed allows you to either analyse +Once you have calculated a number of collective variables PLUMED allows you to either analyse your trajectory. The list of available on-the-fly analysis tools contains: @ANALYSIS@ diff --git a/user-doc/Bias.txt b/user-doc/Bias.txt index d6d6e9eb6103ad4c169dc0d3c52c4f25bff31363..94b74914b16c7146af6eed4f09282b744535657e 100644 --- a/user-doc/Bias.txt +++ b/user-doc/Bias.txt @@ -2,7 +2,7 @@ \page Bias Bias -Once you have calculated a number of collective variables plumed allows you to +Once you have calculated a number of collective variables PLUMED allows you to run a number of enhanced sampling algorithms. The list of available enhanced sampling algorithms contains: @@ -11,7 +11,7 @@ The list of available enhanced sampling algorithms contains: Methods, such as \ref METAD, that introduce a history dependent bias can be restarted using the \subpage RESTART keyword -You can also use plumed in conjunction with VMD's interactive MD module by taking +You can also use PLUMED in conjunction with VMD's interactive MD module by taking advantage of the \subpage IMD action. */ diff --git a/user-doc/Colvar.txt b/user-doc/Colvar.txt index e3edc990a92b8967739fceaad5c7fdd68a040be1..b6711a649b3133035b88e55fae3e5c976e7f2da4 100644 --- a/user-doc/Colvar.txt +++ b/user-doc/Colvar.txt @@ -6,13 +6,13 @@ Chemical systems contain an enormous number atoms, which, in most cases makes it us to understand anything by monitoring the atom postions directly. Consquentially, we introduce Collective variables (CVs) that describe the chemical processes we are interested in and monitor these simpler quantities instead. These CVs are used in all of the methods -implemented in plumed - they're values can be monitored using \ref PRINT, \ref Function of them can be calculated -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 inform plumed how to calculate them. +implemented in PLUMED - they're values can be monitored using \ref PRINT, \ref Function of them can be calculated +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 inform PLUMED how to calculate them. \section atomSpecs Specifying Atoms -The vast majority of the CVs implemented in plumed are calculated from a list of atom positions. Within plumed +The vast majority of the CVs implemented in PLUMED are calculated from a list of atom positions. Within PLUMED atoms are always specified according to their numerical indices in the molecular dynamics input file. This can be done either using a comma separated list of numbers or, if a long list atom of contiguous atoms is required, by using the shortcut 10-100, which specifies all the atom indexes between 10 and 100 (including 10 and 100). So for example: @@ -43,7 +43,7 @@ In addition, for certain colvars, pdb files can be read in using the following k @TOPOLOGY@ -The read in pdb files are used by plumed to define things like residues, the backbone atoms and so on. These can then be +The read in pdb files are used by PLUMED to define things like residues, the backbone atoms and so on. These can then be used within the input to colvars to make inputting the lists of atoms involved more straightforward. Documentation for how these shortcuts can be used can be found in the documentation for the various CVs. @@ -77,15 +77,15 @@ If you don't want to calculate CVs from the virtual atom. That is to say you ju PLUMED is designed so that for the majority of the CVs implemented the periodic boundary conditions are treated in the same manner as they would be treated in the host code. In some codes this can be problematic when the colvars you are using involve some property of a molecule. These codes allow the atoms in the molecules to become separated by -periodic boundaries, a fact which plumed could only deal with were the topology passed from the MD code to plumed. Making this +periodic boundaries, a fact which PLUMED could only deal with were the topology passed from the MD code to PLUMED. Making this work would involve a lot laborious programming and goes against our original aim of having a general patch that can be implemented in a wide variety of MD codes. Consequentially, we have implemented a more pragmatic solution to this probem - the user specifies -in input any molecules (or parts of molecules) that must be kept in tact throughout the simulation run. In plumed 1.0 this was done -using the ALIGN_ATOMS keyword. In plumed 2.0 the same effect can be acchieved using the \subpage WHOLEMOLECULES command. +in input any molecules (or parts of molecules) that must be kept in tact throughout the simulation run. In PLUMED 1 this was done +using the ALIGN_ATOMS keyword. In PLUMED 2 the same effect can be acchieved using the \subpage WHOLEMOLECULES command. \section cvavail CV Documentation -The following list contains all the colvars that are currently implemented in plumed 2.0. +The following list contains all the colvars that are currently implemented in PLUMED 2. @COLVAR@ @@ -94,16 +94,16 @@ The following list contains all the colvars that are currently implemented in pl Often you do not need one of the collective variables described in the previous section. What you want instead is a function of a distribution of collective variables of a particular type. For instance you might need to calculate a minimum distance or the number of coordination numbers greater than a 3.0. To avoid dupilcating the code to calculate -an angle or distance many times and to make it easier to implement very complex collective variables plumed provides +an angle or distance many times and to make it easier to implement very complex collective variables PLUMED provides these sort of collective variables using so-called MultiColvars. MultiColvars are named in this way because a single -plumed action can be used to calculate a number of different collective variables. For instance the \ref DISTANCES +PLUMED action can be used to calculate a number of different collective variables. For instance the \ref DISTANCES action can be used to calculate the minimum distance, the number of distances less than a certain value, the number of -distances within a certain range... Descriptions as to how to use plumed to calculate these kinds of CVs are given +distances within a certain range... Descriptions as to how to use PLUMED to calculate these kinds of CVs are given below: @MCOLVAR@ -To instruct plumed to calculate a multicolvar you give an instruction that looks something like this: +To instruct PLUMED to calculate a multicolvar you give an instruction that looks something like this: \verbatim NAME <atoms involved> <parameters> <what am I calculating> TOL=0.001 LABEL=label diff --git a/user-doc/Functions.txt b/user-doc/Functions.txt index db103918806f9f8ceabe15118f78063be5d896ff..dc6aafd01b4161ed94b24cbac46bff522dc4f127 100644 --- a/user-doc/Functions.txt +++ b/user-doc/Functions.txt @@ -3,7 +3,7 @@ When performing biased dynamics or analysing a trajectory you may wish to analyse/bias the value of some function of a set of collective variables rather than the values of the collective variables -directly. You can do this with plumed by using any one of the following list of functions: +directly. You can do this with PLUMED by using any one of the following list of functions: @FUNCTION@ diff --git a/user-doc/Glossary.txt b/user-doc/Glossary.txt index c64fafe0190d9f5bdaf24b779bf8723549ea71e3..e98d37f98c465f4e0cde98ff3e3dd5c8d9d78ed8 100644 --- a/user-doc/Glossary.txt +++ b/user-doc/Glossary.txt @@ -3,7 +3,7 @@ @page glossary Glossary of Actions The following page contains an alphabetically ordered list of all the Actions and command line tools -that are available in plumed 2.0. For lists of Actions classified in accordance with the +that are available in PLUMED 2. For lists of Actions classified in accordance with the particular tasks that are being performed see: - \ref Colvar diff --git a/user-doc/Installation.txt b/user-doc/Installation.txt index 3aab02df4224080586e403fe90a007b3e05f84a7..883c8c0fb61962fb0a2a2763079265f355f01685 100644 --- a/user-doc/Installation.txt +++ b/user-doc/Installation.txt @@ -2,9 +2,9 @@ \page Installation Installation -\section CompilingPlumed Compiling Plumed +\section CompilingPlumed Compiling PLUMED -Plumed does not yet have any automatic configuration procedure and most of the +PLUMED does not yet have any automatic configuration procedure and most of the decisions should be taken by the user. As a first step configure with the command: \verbatim > ./configure @@ -14,10 +14,10 @@ You will have to choose among a set of available preconfigured files. Choose the one closest to your machine, then edit the resulting Makefile.conf file. Notable variables there: - LIBS : these are the libraries needed when patching an MD code; typically only "-ldl" (needed to have functions for dynamic loading). -- DYNAMIC_LIB : these are the libraries needed to compile the plumed +- DYNAMIC_LIB : these are the libraries needed to compile the PLUMED library (e.g. -L/path/to/matheval -lmatheval etc). Notice that for the -plumed shared library to be compiled properly these should be dynamic -libraries. Also notice that plumed requires BLAS and LAPACK library; +PLUMED shared library to be compiled properly these should be dynamic +libraries. Also notice that PLUMED requires BLAS and LAPACK library; see \ref BlasAndLapack for further info. - CPPFLAGS : add here definition needed to enable specific optional functions; e.g. use -D__PLUMED_HAS_MATHEVAL to enable matheval library @@ -26,15 +26,15 @@ e.g. use -D__PLUMED_HAS_MATHEVAL to enable matheval library just set this variable to a blank ("SOEXT="). Also notice that a new file sourceme.sh -appears in the main plumed directory. +appears in the main PLUMED directory. This file should be "sourced" (presently only working for bash shell) -if you want to use plumed *without installin it* (i.e. from the compilation +if you want to use PLUMED *without installin it* (i.e. from the compilation directory. It is a good idea to source it now: \verbatim > source sourceme.sh \endverbatim -Then compile plumed +Then compile PLUMED \verbatim > make -j 4 \endverbatim @@ -45,7 +45,7 @@ a "plumed" executable should be in your path. Try to type > plumed -h \endverbatim -You can also check if plumed is correctly compiled performing our regression tests. +You can also check if PLUMED is correctly compiled performing our regression tests. Be warned that some of them just fails because of the different numerical accuracy of different machines. \verbatim > cd regtest @@ -57,20 +57,20 @@ You can check with exact version they will use with the command > which plumed \endverbatim This means that if you do not source "sourceme.sh" file, tests will fails. Moreover, in case you have -another version of plumed installed somewhere regtests might use that one instead +another version of PLUMED installed somewhere regtests might use that one instead of the just-compiled one. Also notice that the compiled executable, which now sits in src/lib/plumed, relies on other resource files present in the compilation directory. This directory should thus stay in the correct place, and one should not -rename or delete it. The path to the plumed root directory is indeed +rename or delete it. The path to the PLUMED root directory is indeed hardcoded in the plumed executable and can be verified with \verbatim > plumed info --root \endverbatim In case you try to use the plumed executable without the compilation directory in place (e.g. you move away the src/lib/plumed static executable -and delete or rename the compilation directory) plumed will +and delete or rename the compilation directory) PLUMED will not work correctly and will give you an error message \verbatim @@ -82,7 +82,7 @@ You can force plumed to run anyway using the option --standalone-executable: > plumed --standalone-executable help \endverbatim Anyway, many features will not be available in this way. -This is currently the only way to use a plumed static executable on Windows. +This is currently the only way to use a PLUMED static executable on Windows. \section BlasAndLapack BLAS and LAPACK @@ -110,14 +110,14 @@ in configuration file). \section Installing Installing PLUMED -It might be convenient to install plumed in a predefined location. +It might be convenient to install PLUMED in a predefined location. This will allow you to remove the original compilation directory, -or to recompile e.g. a different plumed version in the same place. +or to recompile e.g. a different PLUMED version in the same place. Notice that installation *is optional*. Even from the compilation directory, if environment is properly set (see sourceme.sh file) -plumed should work. +PLUMED should work. -To install plumed one should first decide the location. Just set +To install PLUMED one should first decide the location. Just set the environment variable PLUMED_PREFIX, then type "make install" \verbatim > export PLUMED_PREFIX=$HOME/opt @@ -125,32 +125,32 @@ the environment variable PLUMED_PREFIX, then type "make install" \endverbatim If PLUMED_PREFIX is not set, it will be assumed to be /usr/local. The install command should be executed with root permissions (e.g. "sudo make install") -in case you want to install plumed on a system directory. +in case you want to install PLUMED on a system directory. An almost full copy of the compilation directory will be installed into $PLUMED_PREFIX/lib/plumed/ directory. A link to the proper -plumed executable will be set up in $PLUMED_PREFIX/bin, -plumed include files will be copied to $PLUMED_PREFIX/include/plumed -and plumed libraries will be linked to $PLUMED_PREFIX/lib. +PLUMED executable will be set up in $PLUMED_PREFIX/bin, +PLUMED include files will be copied to $PLUMED_PREFIX/include/plumed +and PLUMED libraries will be linked to $PLUMED_PREFIX/lib. One should then set the environment properly. We suggest to do it using the module framework (http://modules.sourceforge.net). An ad hoc generated -module file for plumed can then be found in $PLUMED_PREFIX/lib/plumed/src/lib/modulefile +module file for PLUMED can then be found in $PLUMED_PREFIX/lib/plumed/src/lib/modulefile Just edit it at your will and put it in your modulefile directory. -This will also allow you to install several plumed versions alongside and +This will also allow you to install several PLUMED versions alongside and switch among them. If you do not want to use modules, you can still have a look at the modulefile we did so as to know which -environment variables should be set for plumed to work correctly. +environment variables should be set for PLUMED to work correctly. If the environment is properly configured one should be able to do the following things: - use "plumed" executable from the command line. this is also possible before installing. -- link against the plumed library using "-lplumed" flag for the linker. this allows - one to use plumed library in general purpose programs -- use the plumed internal functionalities (C++ classes) including +- link against the PLUMED library using "-lplumed" flag for the linker. this allows + one to use PLUMED library in general purpose programs +- use the PLUMED internal functionalities (C++ classes) including header files such as "#include <plumed/tools/Vector.h>". this is also usefule to - exploit the plumed library in general purpose programs + exploit the PLUMED library in general purpose programs -As a final note, one may want to install several plumed version +As a final note, one may want to install several PLUMED version alongside without using modules. An alternative is to also define the environment variable PLUMED_LIBSUFFIX. E.g. with \verbatim @@ -159,13 +159,13 @@ An alternative is to also define the environment variable PLUMED_LIBSUFFIX. E.g. > make install \endverbatim will install plumed executable with name "plumed-v2.0". All the other files will be renamed accordingly, -e.g. the plumed library will be loaded with "-lplumed-v2.0" and the plumed header files +e.g. the PLUMED library will be loaded with "-lplumed-v2.0" and the PLUMED header files will be included with "#include <plumed-v2.0/tools/Vector.h>. This trick is useful if you do not want to set up modules, but we think using modules (see above) is more flexible. \section Patching Patching your MD code -At the present times plumed can be added to the following list of codes: +At the present times PLUMED can be added to the following list of codes: @CODES@ @@ -190,16 +190,17 @@ There are different options when patching, check them using > plumed patch --help \endverbatim Interesing ones: -- --shared allows you to link plumed as a shared library. when plumed is updated, there will be no need to recompile the MD code -- --runtime allows you to choose the location of the plumed library at runtime, setting the variable PLUMED_KERNEL. -- --static (default) just link plumed as a collection of object files +- --shared allows you to link PLUMED as a shared library. when PLUMED is updated, there will be no need to recompile the MD code +- --runtime allows you to choose the location of the PLUMED library at runtime, setting the variable PLUMED_KERNEL. +- --static (default) just link PLUMED as a collection of object files A note for cross compiling: in case you are compiling an executable from a different machine, then "plumed" executable will not be available in the compilation environment. You can thus use the following command \verbatim > plumed-patch \endverbatim -as a replacement of "plumed patch". This trick only works with "patch" subcommand (e.g. no "plumed-help" available...). +as a replacement of "plumed patch". This trick only works with those commands which are implemented as pure scripts +(e.g. there is no "plumed-help" available...). If your MD code is not supported, you may want to implement an interface for it. Refer to the <a href="../../developer-doc/html/index.html"> developer diff --git a/user-doc/Intro.txt b/user-doc/Intro.txt index 3a8cc56170b21d22272db51eea5308f0fd8c96d7..ae1efa24af941bcc6b8059b07e53508e4612d9ac 100644 --- a/user-doc/Intro.txt +++ b/user-doc/Intro.txt @@ -1,56 +1,55 @@ /** \mainpage Introduction -Plumed is a plugin that works with a large number of molecular dynamics codes. It can be used +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 1.0 was highly successful and had over 1000 users. Plumed 2.0 constitues an +The original PLUMED 1 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>. Alternatively, to look at a list of the new -features available in plumed 2.0 and to work out how to install plumed 2.0 in your MD code check out: +features available in PLUMED 2 and to work out how to install PLUMED 2 in your MD code check out: - \subpage WhatsNew - \subpage Installation See also \ref CHANGES-2-0 and \ref CHANGES-2-1 - \section qintro A quick introduction -To run plumed 2.0 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 +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. Details as to how to perform all these tasks and how to use the various trajectory -analsyis tools that come with plumed are given in: +analsyis tools that come with PLUMED are given in: - \subpage Colvar - \subpage Function - \subpage Analysis - \subpage Bias -Plumed can be used in one of two ways. It can be incorporated into any one of the MD codes listed on the +PLUMED can be used in one of two ways. It can be incorporated into any one of the MD codes listed on the \ref Installation page and used to analyse or bias a molecular dynamics run on the fly. Alternatively, one can use it as a standalone tool for postprocessing the results from molecular dynamics or enhanced sampling calculations. -To use plumed in this second way you will issue a command something like: +To use PLUMED in this second way you will issue a command something like: \verbatim plumed <toolname> <list of input flags for that tool> \endverbatim -The following is a list of the various standalone tools that plumed contains. +The following is a list of the various standalone tools that PLUMED contains. @TOOLS@ -For all these tools and to use plumed as a pluggin in an MD calculation you will need an input file. Within -this input file every line is an instruction for plumed to perform some particular action. This could be +For all these tools and to use PLUMED as a plugin in an MD calculation you will need an input file. 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 -which provide plumed with more details as to how the action is to be performed. These keywords are either single words -(in which they tell plumed to do the calculation in a particular way - for example NOPBC tells plumed to not use the periodic +which provide PLUMED with more details as to how the action is to be performed. These keywords are either single words +(in which they tell PLUMED to do the calculation in a particular way - for example NOPBC tells PLUMED to not use the periodic bounadry conditions when calculating a particular colvar) or they can be words followed by an equals sign and a comma separated -list - WITH NO SPACES - of numbers or characters (so for example ATOMS=1,2,3,4 tells plumed to use atom numbers 1,2,3 and 4 in +list - WITH NO SPACES - of numbers or characters (so for example ATOMS=1,2,3,4 tells PLUMED to use atom numbers 1,2,3 and 4 in the calculation of a particular colvar). Space separated lists can be used instead of commma separated list if the entire list is enclosed in curly braces (e.g. ATOMS={1 2 3 4}). @@ -62,7 +61,7 @@ DISTANCE ATOMS=1,2 \endverbatim (see \ref DISTANCE) -Then plumed will do nothing other than read in your input file. In contrast if you do: +Then PLUMED will do nothing other than read in your input file. In contrast if you do: \verbatim DISTANCE ATOMS=1,2 LABEL=d1 @@ -70,9 +69,9 @@ PRINT ARG=d1 FILE=colvar STRIDE=10 \endverbatim (see \ref PRINT) -then plumed will print out the value of the distance between atoms 1 and 2 every 10 steps to the file colvar as you have told -plumed to take the value calculated by the action d1 and to print it. -Notice that if a word followed by a column is added at the beginning of the line (e.g. pippo:), Plumed automatically +then PLUMED will print out the value of the distance between atoms 1 and 2 every 10 steps to the file colvar as you have told +PLUMED to take the value calculated by the action d1 and to print it. +Notice that if a word followed by a column is added at the beginning of the line (e.g. pippo:), PLUMED automatically removes it and adds an equivalent label (LABEL=pippo). Thus, a completely equivalent result can be obtained with the following shortcut: \verbatim @@ -83,16 +82,16 @@ PRINT ARG=d1 FILE=colvar STRIDE=10 Also notice that all the actions can be labeled, and that many actions besides normal collective variables can define one or more value, which can be then referred using the corresponding label. -Actions can be referred also with POSIX regular expressions (see \ref Regex). For this you need to compile plumed with the appropriate flag. +Actions can be referred also with POSIX regular expressions (see \ref Regex). For this you need to compile PLUMED with the appropriate flag. \section Units A note on units -By default the plumed inputs and outputs quantities in the following units: +By default the PLUMED inputs and outputs quantities in the following units: - Energy - kJ/mol - Length - nanometers - Time - picoseconds -Unlike plumed 1.0 the units used are independent of the MD engine you are using. If you want to change these units you can do this using the +Unlike PLUMED 1 the units used are independent of the MD engine you are using. If you want to change these units you can do this using the \subpage UNITS keyword. Those are the essentials but there are a few other tricks that we didn't know where else to put in the manual so we stuck them here. @@ -100,7 +99,7 @@ Those are the essentials but there are a few other tricks that we didn't know wh \section comments Comments If you are an organised sort of person who likes to remember what the hell you were trying to do when you ran a -particular simulation you might find it useful to put comments in your input file. In plumed you can do this as +particular simulation you might find it useful to put comments in your input file. In PLUMED you can do this as comments can be added using a # sign. On any given line everything after the # sign is ignored so erm... yes add lines of comments or trailing comments to your hearts content as shown below (using Shakespeare is optional): @@ -111,13 +110,13 @@ UPPER_WALLS ARG=d1 AT=3.0 KAPPA=3.0 LABEL=Snout # In this same interlude it doth \endverbatim (see \ref DISTANCE and \ref UPPER_WALLS) -An alternative to including comments in this way is to use line starting ENDPLUMED. Everything in the plumed input after this +An alternative to including comments in this way is to use line starting ENDPLUMED. Everything in the PLUMED input after this keyword will be ignored. \section ContinuationLines Continuation lines If your input lines get very long then editing them using vi and other such text editors becomes a massive pain in the arse. -We at plumed are aware of this fact and thus have provided a way of doing line continuations so as to make your life that much +We at PLUMED are aware of this fact and thus have provided a way of doing line continuations so as to make your life that much easier - aren't we kind? Well no not really, we have to use this code too. Anyway, you can do continuations by using the "..." syntax as this makes this: @@ -139,9 +138,9 @@ DISTANCE ... ... DISTANCE \endverbatim -\section includes Including other files in the plumed input +\section includes Including other files in the PLUMED input -If, for some reason, you want to spread your plumed input over a number of files you can use \subpage INCLUDE as shown below: +If, for some reason, you want to spread your PLUMED input over a number of files you can use \subpage INCLUDE as shown below: \verbatim INCLUDE FILE=filename @@ -178,10 +177,10 @@ RESTRAINT ARG=dist \section load Loading shared libraries -You can introduce new functionality into plumed by placing it directly into the src directory and recompiling the -plumed libraries. Alternatively, if you want to keep your code independent from the rest of plumed (perhaps +You can introduce new functionality into PLUMED by placing it directly into the src directory and recompiling the +PLUMED libraries. Alternatively, if you want to keep your code independent from the rest of PLUMED (perhaps so you can release it independely - we won't be offended), then you can create your own dynamic library. To use this -in conjuction with plumed you can then load it at runtime by using the \subpage LOAD keyword as shown below: +in conjuction with PLUMED you can then load it at runtime by using the \subpage LOAD keyword as shown below: \verbatim LOAD FILE=library.so diff --git a/user-doc/Modules.txt b/user-doc/Modules.txt index be756e2ff7a1922a10520cdbe64ce753d0cdbba5..0b6d9c5604a1e772babd27a07b29b4f82e2e4228 100644 --- a/user-doc/Modules.txt +++ b/user-doc/Modules.txt @@ -2,11 +2,11 @@ @page mymodules Modules -Plumed 2.0 is written and maintained by five core developers none of whom work full +PLUMED 2 is written and maintained by five core developers none of whom work full time on the maintanence and upkeep of the code. From our point of view it is thus desirable to keep the core of the code small. In addition, we are very keen that -users who contribute functionality to plumed get the plaudits that they deserve. -For these reasons many of plumed's more advanced functionalities are provided in +users who contribute functionality to PLUMED get the plaudits that they deserve. +For these reasons many of PLUMED's more advanced functionalities are provided in modules that users can download. To download a module you simply change to the <c> plumed2/mymodules </c> directory and issue the following command: @@ -14,19 +14,19 @@ modules that users can download. To download a module you simply change to the ./plumed-get-module.sh <name of module> \endverbatim -The following optional modules can be added to plumed 2: +The following optional modules can be added to PLUMED 2: @MODULES@ \section addmodule Adding a module -If you have a plumed module that you would like us to advertise on the website +If you have a PLUMED module that you would like us to advertise on the website you should copy the directory structure from <c> plumed2/template-module </c> as well as all the files inside that directory and place your source and regtest files in appropriate directories. You are responsible for finding a suitable web repository to host the code that you have developed (we use http://www.assembla.com -for plumed). You do not need to give us write access to your repository as ensuring that -your code keeps working with any new release of plumed is YOUR responsibility. +for PLUMED). You do not need to give us write access to your repository as ensuring that +your code keeps working with any new release of PLUMED is YOUR responsibility. Once you are ready to release your code simply send any email to one of the developers with a txt file that contains the following information in the following format: diff --git a/user-doc/Tutorials.txt b/user-doc/Tutorials.txt index bf89ef42be97e6edfc8ba936f7bc2cc838a9ab62..a3d30f4353039fdc5a31cc32e2b25f6fc0acaaa9 100644 --- a/user-doc/Tutorials.txt +++ b/user-doc/Tutorials.txt @@ -2,7 +2,7 @@ @page tutorials How-tos -The following pages describe how to perform a variety of tasks using plumed 2.0 +The following pages describe how to perform a variety of tasks using PLUMED 2 @TUTORIALS@ diff --git a/user-doc/WhatsNew.txt b/user-doc/WhatsNew.txt index 5f175eb2527c022eb667c3a43930767f2a0f099c..9836803f383e996313bacb48bd0389e5b9d8c3f4 100644 --- a/user-doc/WhatsNew.txt +++ b/user-doc/WhatsNew.txt @@ -7,16 +7,16 @@ error checking. Units are treated consistently, so that the plumed.dat file can be ported from on MD code to another. -- Plumed is now compiled as a library, independently of the MD code. +- PLUMED is now compiled as a library, independently of the MD code. This simplifies the patching procedure. Moreover, on systems where - this is possible, plumed library will be loaded runtime. This will - allow updating plumed without recompiling or relinking the MD code. + this is possible, PLUMED library will be loaded runtime. This will + allow updating PLUMED without recompiling or relinking the MD code. - Interfacing with MD codes is simpler. Hopefully, in the future, these interface will be maitained by the developers of the MD codes - independently from plumed developers. This will allow more MD codes - to be compatible with plumed. + independently from PLUMED developers. This will allow more MD codes + to be compatible with PLUMED. - It is now possible to develop and release collective variables, - free energy methods and other addons independently from plumed + free energy methods and other addons independently from PLUMED developers. This will allow more collective variables and free energy methods to be available. - Correction to the virial is computed so that constant pressure simulations @@ -31,14 +31,14 @@ - And many others... Caveats: -- Plumed 2 input file (plumed.dat) has a syntax which is not - compatible with Plumed 1. +- PLUMED 2 input file (plumed.dat) has a syntax which is not + compatible with PLUMED 1. Transition should be easy, but cannot be done just using the new version with the old input file. -- Plumed 2 is written in C++, thus requires a C++ compiler -- Plumed 2 may not include all the features that were available - in plumed 1. +- PLUMED 2 is written in C++, thus requires a C++ compiler +- PLUMED 2 may not include all the features that were available + in PLUMED 1. -A tutorial explaining how to move from plumed 1 to plumed 2 is available (see \ref moving). +A tutorial explaining how to move from PLUMED 1 to PLUMED 2 is available (see \ref moving). */ diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib index 0454cd912b6242c06fa5d6f0b889136b65c0a6b9..84be6870badde5df087a62aed50b15f9a1b78f0e 100644 --- a/user-doc/bibliography.bib +++ b/user-doc/bibliography.bib @@ -16,6 +16,14 @@ @string{as = {Applied Statistics}} +@article{plumed2, + author={Gareth A. Tribello and Massimiliano Bonomi and Davide Branduardi and Carlo Camilloni and Giovanni Bussi}, + title={PLUMED 2: New feathers for an old bird}, + journal={Comput.~Phys.~Commun.}, + note={DOI:10.1016/j.cpc.2013.09.018} + year=2013 +} + @webpage{grometa}