- 23 Jan, 2018 1 commit
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Peter Eastman authored
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- 12 Dec, 2017 1 commit
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peastman authored
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- 04 Dec, 2017 1 commit
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Andrea Rizzi authored
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- 01 Dec, 2017 1 commit
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Levi Naden authored
The pickle round trip for the Bond object does not preserve the `type` and `order` parameters in Python 2.7. Near as I can tell, its because the parent `namedtuple` already has a __getstate__ method, so the default of returning the `__dict__` is never given, so `__setstate__` is not called (as default). This leads to pickle restoring the state, but never invoking the `__new__` statement, resulting in `type` and `order` being lost. This PR fixes this problem in python 2.7, without breaking python 3.x versions. Related mdtraj/mdtraj#1308
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- 30 Nov, 2017 3 commits
- 29 Nov, 2017 1 commit
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peastman authored
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- 28 Nov, 2017 1 commit
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peastman authored
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- 22 Nov, 2017 2 commits
- 20 Nov, 2017 1 commit
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peastman authored
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- 19 Nov, 2017 1 commit
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John Chodera authored
Remove optimization to ForceField LennardJonesGenerator that was causing issues with CHARMM conversion
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- 14 Nov, 2017 1 commit
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peastman authored
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- 10 Nov, 2017 1 commit
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Peter Eastman authored
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- 07 Oct, 2017 1 commit
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peastman authored
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- 26 Sep, 2017 3 commits
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João Rodrigues authored
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João Rodrigues authored
Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
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João Rodrigues authored
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- 25 Sep, 2017 2 commits
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João Rodrigues authored
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João Rodrigues authored
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- 24 Sep, 2017 1 commit
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João Rodrigues authored
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- 11 Sep, 2017 1 commit
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peastman authored
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- 08 Sep, 2017 1 commit
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peastman authored
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- 06 Sep, 2017 1 commit
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peastman authored
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- 25 Aug, 2017 1 commit
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peastman authored
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- 15 Aug, 2017 1 commit
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John Chodera authored
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- 09 Aug, 2017 1 commit
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peastman authored
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- 08 Aug, 2017 1 commit
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peastman authored
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- 01 Aug, 2017 1 commit
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peastman authored
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- 18 Jul, 2017 1 commit
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peastman authored
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- 14 Jul, 2017 1 commit
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peastman authored
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- 19 Jun, 2017 2 commits
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Peter Eastman authored
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Mohamad Mohebifar authored
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- 16 Jun, 2017 1 commit
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Peter Eastman authored
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- 25 May, 2017 1 commit
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Jason Swails authored
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- 24 May, 2017 3 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
There are times when it is helpful to have the energy terms actually added to the System even if that degree of freedom is constrained. Other parsers (notably the Amber parsers) already support this keyword, so add that support to ForceField as well This also replaces some string-based element detection algorithms with whatever the PDB parser does (by comparing directly to atom.element)
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- 19 May, 2017 1 commit
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peastman authored
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