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  1. May 11, 2017
  2. Apr 21, 2017
  3. Mar 05, 2017
  4. Jan 26, 2017
  5. Jan 20, 2017
  6. Dec 14, 2016
  7. Sep 16, 2016
  8. Aug 03, 2016
  9. Mar 14, 2016
  10. Feb 24, 2016
  11. Jan 08, 2016
  12. Jan 05, 2016
    • Giovanni Bussi's avatar
      Added units for masses and charges · 7d48a57c
      Giovanni Bussi authored
      I added the possibility to personalize charge and mass units
      in the same way as length, energy, and time units were treated so far.
      
      Notice that since two new cmd() strings have been added to set
      units from an MD code, it is necessary to increase the API version
      to 4.
      
      I also added the appropriate developer documentation.
      
      Fixes #179
      7d48a57c
  13. Nov 07, 2015
  14. Aug 04, 2015
  15. Jul 19, 2015
  16. Jul 01, 2015
  17. Jun 11, 2015
  18. Apr 22, 2015
  19. Apr 09, 2015
  20. Mar 05, 2015
  21. Feb 11, 2015
    • Giovanni Bussi's avatar
      Added mass and charge file · 2dffd498
      Giovanni Bussi authored
      I added a new action DUMPMASSCHARGE and a new flag for driver --mc
      
      Fix #112
      
      Notice that I did it differently wrt what I wrote in the issue.
      Namely, I write mass and charges with an action (DUMPMASSCHARGE)
      and I make the driver capable of reading them (with --mc)
      2dffd498
  22. Oct 27, 2014
    • Giovanni Bussi's avatar
      Properly append suffix to xtc/trr files. · 5b5b6520
      Giovanni Bussi authored
      Since now plumed can write xtc/trr files, in a multi replica
      framework I think it makes more sense to add the replica suffix before
      the extension. That is, with DUMPATOMS FILE=test.xtc, we get
      files such as test.0.xtc and not test.xtc.0
      
      The same happens for trajectories read from the driver.
      
      Notice that this was already true for .gz files, and now applies
      for .xtc and .trr files. All other extensions are still ignored
      for backward compatibility.
      5b5b6520
    • Giovanni Bussi's avatar
      Implemented xdrfile in Driver · bd6d7af8
      Giovanni Bussi authored
      Now driver can read using --ixtc and --itrr with the xdrfile library.
      This is an alternative to molfile, and provides better support
      for cells of arbitrary shape.
      bd6d7af8
  23. Sep 29, 2014
    • Giovanni Bussi's avatar
      Added PLMD::molfile namespace · 5b8a2f08
      Giovanni Bussi authored
      Now all the types and functions declared in the
      local version of molfile plugins are properly wrapped
      in a namespace.
      
      Possibly fixes #110
      5b8a2f08
  24. Aug 29, 2014
  25. Aug 27, 2014
  26. Jun 25, 2014
  27. Jun 18, 2014
  28. Jun 08, 2014
    • Gareth Tribello's avatar
      Fixes to the manual · ed6b9f99
      Gareth Tribello authored
      Changes to the code are there so that I can reference the atoms
      page in the descriptions of keywords that read atom numbers.  I also
      changed the input to multicolvar functions.  I stopped using the ARG
      keyword in these actions and used DATA instead because you are refering
      to the data calculated in a multicolvar as opposed to a scalar quantity
      calculated by a particular action.
      ed6b9f99
  29. Feb 14, 2014
    • Giovanni Bussi's avatar
      Fixes #82 · 67c64d59
      Giovanni Bussi authored
      Sorry for this - on linux/intel it was compiling properly
      67c64d59
  30. Feb 13, 2014
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