- 19 Jun, 2017 1 commit
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Peter Eastman 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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- 05 May, 2017 2 commits
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Jason Swails authored
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Jason Swails authored
createSystem for both Amber and CHARMM files.
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- 04 May, 2017 3 commits
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
take everything out to a function, RBTorsion and CustomTorsion now use ordering=charmm as their default
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- 28 Apr, 2017 3 commits
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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- 27 Apr, 2017 2 commits
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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- 26 Apr, 2017 2 commits
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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- 25 Apr, 2017 1 commit
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peastman authored
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- 20 Apr, 2017 5 commits
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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Rafal P. Wiewiora authored
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- 18 Apr, 2017 1 commit
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peastman authored
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- 17 Apr, 2017 2 commits
- 14 Apr, 2017 2 commits
- 11 Apr, 2017 2 commits
- 10 Apr, 2017 1 commit
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Stephen Constable authored
Updated description of unit test that was added.
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- 07 Apr, 2017 3 commits
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Stephen Constable authored
I’m not sure how to trigger the unit testing suite, but this code should test the changes I’ve made.
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Stephen Constable authored
This was changed to help debug my development. I have now returned it to the original behavior.
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Stephen Constable authored
This should fix CI build errors in parent repository.
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- 05 Apr, 2017 2 commits
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Stephen Constable authored
The old _is_gro_coord function inexplicably used split() even though gro files fixed field (nb: the parsing was still done correctly). Now it uses fixed field substrings.
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Stephen Constable authored
I have made things more technically correct: GROMACS processes pairs and exclusions separately. Also added proper support for fudgeLJ term. Also added improved gro file parsing (technically it’s a fixed-field format but this works too).
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- 01 Apr, 2017 2 commits
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Lee-Ping Wang authored
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Lee-Ping Wang authored
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