1. 08 Jul, 2015 1 commit
  2. 05 Jul, 2015 1 commit
  3. 01 Jul, 2015 2 commits
  4. 30 Jun, 2015 1 commit
  5. 29 Jun, 2015 3 commits
  6. 26 Jun, 2015 1 commit
  7. 23 Jun, 2015 4 commits
  8. 19 Jun, 2015 5 commits
  9. 12 Jun, 2015 1 commit
  10. 05 Jun, 2015 1 commit
  11. 04 Jun, 2015 2 commits
  12. 03 Jun, 2015 1 commit
  13. 30 May, 2015 1 commit
  14. 27 May, 2015 3 commits
    • peastman's avatar
      GBn now uses Discrete2DFunctions · dafd0f97
      peastman authored
      dafd0f97
    • 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
    • Jason Swails's avatar
      Eliminate scipy RuntimeWarning when reading NetCDF restart files · 8908f33b
      Jason Swails authored
      Due to a bug that was uncovered in mdtraj with scipy's NetCDF implementation
      regarding mmapping, scipy started issuing the following warning if any NetCDF
      variable objects had references remaining after closing the file:
      
      /.../lib/python2.7/site-packages/scipy/io/netcdf.py:287:
      RuntimeWarning: Cannot close a netcdf_file opened with mmap=True, when
      netcdf_variables or arrays referring to its data still exist. All data arrays
      obtained from such files refer directly to data on disk, and must be copied
      before the file can be cleanly closed. (See netcdf_file docstring for more
      information on mmap.)
      
      We were already copying data to avoid segfaults on some scipy versions, but
      there were still references to variables that went out of scope shortly after
      the NetCDF file was closed.  Simply deleting these references gets rid of the
      warning.
      8908f33b
  15. 26 May, 2015 3 commits
  16. 19 May, 2015 1 commit
  17. 18 May, 2015 2 commits
    • Jason Swails's avatar
      Add a test for the previous commit. · 3e84be61
      Jason Swails authored
      3e84be61
    • 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
  18. 14 May, 2015 1 commit
  19. 13 May, 2015 1 commit
  20. 12 May, 2015 1 commit
  21. 06 May, 2015 1 commit
  22. 05 May, 2015 1 commit
  23. 04 May, 2015 2 commits