- 16 Oct, 2013 1 commit
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Jason Swails authored
present, defaulting to 1.2 (SCEE) and 2.0 (SCNB) if they're not present. If values for scee and scnb are provided to readAmberSystem they will override any values in the topology file, but a warning will be printed (since ignoring the scaling parameters in the topology file really changes the force field).
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- 15 Oct, 2013 1 commit
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peastman authored
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- 14 Oct, 2013 2 commits
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Jason Swails authored
instead of gb is intentional.
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Jason Swails authored
was: if symbl[0] == ('c' or 'C'): ...do stuff... This logic will match only 'c' as ('c' or 'C') evaluates to 'c' while ('c' and 'C') evaluates to 'C': >>> 'c' or 'C' 'c' >>> 'C' == ('c' or 'C') False The correct logic is either if symbl[0].upper() == 'C': ...do stuff... or if symbl[0] in ('C', 'c'): ...do stuff... (Alternatives can be [ if symbl[0] in 'cC' ] or [ if symbl[0].lower() == 'c'])
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- 08 Oct, 2013 1 commit
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peastman authored
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- 02 Oct, 2013 6 commits
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peastman authored
Python records where OpenMM is installed, so it doesn't need to be specified with environment variables at runtime
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
Added unittest and 1 system tests. Includes 1 bugfix to resolving a circular import and 1 bugfix where dms wasn't creating the topology correctly when the water was specified in different chains
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- 01 Oct, 2013 5 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 30 Sep, 2013 4 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 29 Sep, 2013 1 commit
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Robert McGibbon authored
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- 27 Sep, 2013 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 26 Sep, 2013 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 17 Sep, 2013 3 commits
- 13 Sep, 2013 2 commits
- 12 Sep, 2013 1 commit
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peastman authored
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- 11 Sep, 2013 1 commit
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peastman authored
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- 09 Sep, 2013 2 commits
- 05 Sep, 2013 1 commit
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peastman authored
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- 04 Sep, 2013 1 commit
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peastman authored
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- 03 Sep, 2013 1 commit
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peastman authored
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- 29 Aug, 2013 1 commit
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peastman authored
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- 27 Aug, 2013 2 commits