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  1. 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
  3. 15 May, 2015 4 commits
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  23. 22 Apr, 2015 5 commits