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  1. Apr 25, 2017
  2. Apr 21, 2017
  3. Mar 28, 2017
  4. Mar 13, 2017
  5. Mar 05, 2017
  6. Sep 13, 2016
    • Sandro's avatar
      Added ERMSD implementation · 360b98c1
      Sandro authored
      Notice that as of now it is not fully integrated in the plumed
      reference/ module. However, it is possible to compute
      ERMSD from a given structure and to use it as a CV
      360b98c1
  7. Jan 08, 2016
  8. Jan 07, 2016
  9. Jan 02, 2016
  10. Dec 31, 2015
  11. Jun 07, 2015
  12. Apr 26, 2015
    • Gareth Tribello's avatar
      Added regtest for multirmsd · dad09a02
      Gareth Tribello authored
      Changes were also needed as this feature was broken as a consequence
      of changes in no-buffer branch.  Change to dynamic list deletes
      a check that is active when you compile with -DNDEBUG that is not really needed
      dad09a02
  13. Apr 19, 2015
  14. Apr 13, 2015
    • Giovanni Bussi's avatar
      Improved MOLFILE · e2bf7aea
      Giovanni Bussi authored
      Allows to specify residues with chain id as letter, e.g.
      phi-A102
      
      No letter implies first chain
      
      Fix #133
      e2bf7aea
  15. Aug 27, 2014
  16. Aug 09, 2014
    • Gareth Tribello's avatar
      A few small fixes · ec85edbd
      Gareth Tribello authored
      There were some problems with the documentation generation in SPRINT
      that are now fixed.  Some routines in MultiReferenceBase were not in
      a very sensible place.  I also changed PDB so that you can add stuff
      to the remarks.
      ec85edbd
  17. Jun 25, 2014
  18. May 01, 2014
  19. Oct 09, 2013
  20. Aug 31, 2013
  21. Apr 19, 2013
    • Gareth Tribello's avatar
      Made it so that in ARG can be read from a pdb file · 01237117
      Gareth Tribello authored
      This involved splitting the code for reading an argument list from the code
      for interpretting it, adding a function for reading the ARG argument from the pdb and
      interpretting things like ARG=d1.* to ActionWithArgument and adding a routine
      to PDB which allows you to replace the old ARG=d1.* with the newly interpretted
      ARG=d1.x,d1.y,d1.z
      01237117
  22. Apr 17, 2013
  23. Apr 16, 2013
  24. Jan 16, 2013
  25. Jan 03, 2013
  26. Nov 23, 2012
    • Giovanni Bussi's avatar
      Source tree reorganization · 07d51f5a
      Giovanni Bussi authored
      All the source code have been moved into subdirectories of src/
      Some of these subdirectories are treated in a special manner:
      src/wrapper contains the wrappers for MD codes
      src/main contains the main.cpp file
      src/config contains files generated without compilation,
        just based on configuration info
      src/lib is the place where executables and libraries are put
        at the end
      src/cltools contains the command line tools
      src/tools contains plumed tools (reusable classes)
      src/basic contains PlumedMain, Action hierarchy and other basic stuff
      src/multicolvar contains MultiColvar stuff
      src/imd is the interactive MD (still not totally portable).
      
      Notice that, to allow easy inclusion of .h files from other modules,
      I link all the directories in src/ into module directory. In this
      way it is possible e.g. to write #include "config/PlumedConfig.h"
      
      See src/README and src/basic/Makefile to understand how inter-module
      dependencies are set
      07d51f5a
  27. Nov 16, 2012
  28. Nov 13, 2012
  29. Sep 02, 2012
  30. Jul 23, 2012
  31. Jul 20, 2012
  32. Jul 19, 2012
    • Giovanni Bussi's avatar
      License related stuff · d22394b4
      Giovanni Bussi authored
      I added a PEOPLE file containing list of authors and a script
      (src/header.sh) which applies the Licence to all the source files.
      
      It can be applies multiple times (it automatically deletes the present header
      and replace it with the new one). Thus, to change the header, edit header.sh
      and execute it.
      d22394b4
  33. Jul 12, 2012
    • Gareth Tribello's avatar
      improved pdb parser and changed BACKBONE keyword to RESIDUES. · 0b818201
      Gareth Tribello authored
      Also got rid of the stuff on beta sheet between chains as I wasn't
      sure how to make it work
      0b818201
    • Gareth Tribello's avatar
      Created alpharmsd collective variable. Input for this variable is done · 206830e3
      Gareth Tribello authored
      in terms of the residues for the chains for which one wishes to calculate the distances
      from the alpha helical secondary structure.  For these reasons I had to adjust the PDB
      parser so that it reads in atom symbol, resdiue and chainID data.  I then I have an
      ActionSetup class (MolInfo) that can read and store the data on the various chains inside the
      pdb file.  I have that you can calculate the distances from the secondary structure using either
      DRMSD (like plumed 1.0) or using Davide's RMSD class.  This required a very small change to Davide's
      RMSD class.
      206830e3
  34. Jun 26, 2012
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