- 17 May, 2014 1 commit
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Lee-Ping authored
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- 16 May, 2014 1 commit
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Peter Eastman authored
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- 14 May, 2014 1 commit
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Peter Eastman authored
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- 12 May, 2014 1 commit
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Matthew Harrigan authored
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- 10 May, 2014 1 commit
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Kyle Beauchamp authored
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- 08 May, 2014 2 commits
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peastman authored
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Peter Eastman authored
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- 30 Apr, 2014 1 commit
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peastman authored
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- 24 Apr, 2014 1 commit
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peastman authored
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- 21 Apr, 2014 1 commit
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Jason Swails authored
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- 20 Apr, 2014 5 commits
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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 4 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
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- 16 Apr, 2014 5 commits
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Jason Swails authored
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Jason Swails authored
ERROR: Test that altering the mass of hydrogens works correctly. ---------------------------------------------------------------------- Traceback (most recent call last): File "/home/travis/build/SimTk/openmm/python/tests/TestCharmmFiles.py", line 91, in test_HydrogenMass topology = self.psf_v.topology File "/usr/local/lib/python2.7/dist-packages/simtk/openmm/app/charmmpsffile.py", line 777, in topology masselem = Element.getByMass(mass) NameError: global name 'Element' is not defined -
Jason Swails authored
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Jason Swails authored
pickleability.
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Jason Swails authored
- Add a docstring to element.Element.getByMass describing what it does - Add a new element virtualsite with atomic number 0 (and alias it to extrapoint and lonepair)
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- 15 Apr, 2014 6 commits
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Jason Swails authored
constructor _should_ be able to take all of files in the CHARMM parameter set distribution and correctly determine file type from just the name and/or filename extension.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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- 14 Apr, 2014 3 commits
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Jason Swails authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 12 Apr, 2014 3 commits
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Jason Swails authored
parameters to a ProteinStructure before calling createSystem.
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 10 Apr, 2014 2 commits
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Jason Swails authored
really used CMake in-depth before). Hopefully this fixes the Travis-CI build failures.
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Jason Swails authored
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