- 28 Apr, 2014 7 commits
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peastman authored
VS2013 compile errors
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smikes authored
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smikes authored
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https://github.com/smikes/openmmsmikes authored
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- 27 Apr, 2014 7 commits
- 25 Apr, 2014 1 commit
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peastman authored
Fixing some sphinx doc typos
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- 24 Apr, 2014 7 commits
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peastman authored
Created a new type of virtual site
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peastman authored
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peastman authored
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peastman authored
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Kyle Beauchamp authored
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Kyle Beauchamp authored
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Kyle Beauchamp authored
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- 23 Apr, 2014 1 commit
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peastman authored
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- 21 Apr, 2014 3 commits
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peastman authored
Add support for native CHARMM files
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peastman authored
Magic bytes at the beginning of the checkpoint
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Jason Swails authored
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- 20 Apr, 2014 7 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Jason Swails authored
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Jason Swails authored
the file name (not the path) for "top" and "par" to determine file type. Often enough, these files are stored in a "toppar" directory, so all of them will be interpreted as RTF files.
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Jason Swails authored
correction maps in their calculations.
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Jason Swails authored
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Jason Swails authored
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- 19 Apr, 2014 2 commits
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Jason Swails authored
patched up by me).
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Jason Swails authored
boxVectors directly (which is how you would do it if you set up a PDB with a CRYST1 record, for instance).
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- 18 Apr, 2014 5 commits
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Jason Swails authored
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Jason Swails authored
My test with a periodic system now works, but the interface to adding box vectors should be improved.
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Jason Swails authored
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Jason Swails authored
Traceback (most recent call last): File "/path/to/python/tests/TestCharmmFiles.py", line 91, in test_HydrogenMass topology = self.psf_v.topology File "/path/to/lib/python2.7/site-packages/simtk/openmm/app/charmmpsffile.py", line 782, in topology topology.addAtom(atom.name, elem, residue) UnboundLocalError: local variable 'elem' referenced before assignment -
Jason Swails authored
simulateCharmm.py to use the latest force fields. This is what CHARMM does for their own tutorials, so this is fine.
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