- 16 Oct, 2013 1 commit
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peastman authored
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- 15 Oct, 2013 5 commits
- 14 Oct, 2013 5 commits
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peastman authored
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peastman authored
correct minor bug in GBn screening parameter determination.
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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']) -
peastman authored
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- 12 Oct, 2013 1 commit
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peastman authored
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- 11 Oct, 2013 4 commits
- 10 Oct, 2013 4 commits
- 09 Oct, 2013 2 commits
- 08 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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peastman authored
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peastman authored
Lots of code cleanup related to constraints in the reference platform
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peastman authored
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peastman authored
Added option to omit PILE thermostat from RPMD
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peastman authored
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- 07 Oct, 2013 2 commits
- 02 Oct, 2013 8 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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peastman authored
dmstests
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peastman authored
Fix to PR #152
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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 2 commits