- 23 Oct, 2014 4 commits
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Peter Eastman authored
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peastman authored
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Peter Eastman authored
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Peter Eastman authored
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- 22 Oct, 2014 3 commits
- 15 Oct, 2014 1 commit
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Peter Eastman authored
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- 13 Oct, 2014 1 commit
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peastman authored
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- 06 Oct, 2014 4 commits
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Jason Swails authored
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Jason Swails authored
it. Not only that, I got this FutureWarning: /opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/simtk/unit/quantity.py:170: FutureWarning: comparison to `None` will result in an elementwise object comparison in the future. if value == None:
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Jason Swails authored
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Jason Swails authored
sqrt of the variance), and average, returning a Quantity with the proper units. This should be reasonably efficient, as it takes advantage of numpy-accelerated methods if they're present.
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- 03 Oct, 2014 1 commit
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peastman authored
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- 01 Oct, 2014 6 commits
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kyleabeauchamp authored
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kyleabeauchamp authored
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kyleabeauchamp authored
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kyleabeauchamp authored
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kyleabeauchamp authored
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Kyle Beauchamp authored
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- 23 Sep, 2014 1 commit
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Robert McGibbon authored
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- 18 Sep, 2014 1 commit
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peastman authored
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- 17 Sep, 2014 2 commits
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Jason Swails authored
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Jason Swails authored
parameter set.
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- 08 Sep, 2014 1 commit
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peastman authored
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- 02 Sep, 2014 1 commit
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peastman authored
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- 29 Aug, 2014 1 commit
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peastman authored
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- 26 Aug, 2014 2 commits
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Kevin Dalton authored
Changes to be committed: modified: checkpointreporter.py there is a small typo in checkpointreporter.py in openmm. line 81 has: self._own_handle = true instead of True.
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peastman authored
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- 22 Aug, 2014 1 commit
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Jason Swails authored
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- 20 Aug, 2014 1 commit
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Jason Swails authored
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- 16 Aug, 2014 1 commit
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Jason Swails authored
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- 10 Aug, 2014 1 commit
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Jason Swails authored
terms of supporting PSF files that don't really conform to the "standard" way that CHARMM prints them. The downside is that it relies on ! comment tags which I think are comments for CHARMM. However, the use of !NATOM and !NBOND and other tags seem to be _much_ more conserved than the general format of the PSF file across different dialects of PSFs. So the current approach should be more flexible.
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- 09 Aug, 2014 1 commit
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Jason Swails authored
the same format as the rest of the CHARMM stream files I've seen.
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- 07 Aug, 2014 1 commit
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peastman authored
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- 01 Aug, 2014 1 commit
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peastman authored
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- 23 Jul, 2014 1 commit
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peastman authored
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- 21 Jul, 2014 3 commits
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Jason Swails authored
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peastman authored
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Jason Swails authored
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