1. 26 Jan, 2017 1 commit
  2. 13 Jan, 2017 1 commit
  3. 04 Aug, 2016 1 commit
  4. 09 May, 2016 1 commit
  5. 19 Jan, 2016 1 commit
  6. 05 Nov, 2015 1 commit
  7. 04 Nov, 2015 1 commit
  8. 03 Nov, 2015 1 commit
    • Robert McGibbon's avatar
      Improve docstrings · 98d053d4
      Robert McGibbon authored
      Swigged python docstrings now include documented return values and type
      information or their arguments. They are generated in numpydoc format.
      Furthermore, all of the Python app layer docstrings have been changed
      to numpydoc format. The filterPythonFiles.py script which helps to
      generate the Doxygen Python API docs has been updated to reflect these
      changes.
      98d053d4
  9. 27 Aug, 2015 1 commit
  10. 27 May, 2015 1 commit
    • Jason Swails's avatar
      support gen-pairs=no in Gromacs · deb6d66c
      Jason Swails authored
      This was actually fully supported already, since it parsed pairtypes and
      assigned the exception parameters correctly from there. All this does is throw
      an exception when pair parameters are not defined and gen-pairs=no.
      deb6d66c
  11. 26 May, 2015 1 commit
  12. 18 May, 2015 1 commit
    • Jason Swails's avatar
      Fix Gromacs #define replacement and add support for Gromacs 5 · a1483ec5
      Jason Swails authored
      Gromacs uses the preprocessor to replace previously #define'd tokens in strings.
      This is used, for instance, to override certain parameters without having to
      introduce new file types.  This is how Gromacs implemented ff99SB-ILDN (i.e., by
      simply replacing the chi torsion for isoleucine, leucine, aspartate, and
      asparagine with a define token).  So OpenMM *was* missing some in-line
      parameters that were defined.
      
      The immediate consequence I see is that whenever someone tried to run
      ff99SB-ILDN with OpenMM, what they were *really* getting was ff99SB. Not sure
      where else, if anywhere, this kind of thing was happening.
      a1483ec5
  13. 09 Feb, 2015 1 commit
  14. 26 Dec, 2014 1 commit
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  18. 26 Oct, 2013 1 commit
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  20. 26 Sep, 2013 2 commits
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  31. 19 Jan, 2013 1 commit