- 03 Jul, 2017 1 commit
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peastman authored
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- 28 Jun, 2017 3 commits
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peastman authored
Fixed bug in CustomGBForce
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Peter Eastman authored
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peastman authored
Created CustomCVForce
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- 22 Jun, 2017 7 commits
- 19 Jun, 2017 5 commits
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Peter Eastman authored
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Peter Eastman authored
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Peter Eastman authored
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peastman authored
Fix a typo that was preventing an error from being raised
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Mohamad Mohebifar authored
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- 16 Jun, 2017 3 commits
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Peter Eastman authored
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Peter Eastman authored
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Peter Eastman authored
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- 15 Jun, 2017 1 commit
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peastman authored
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- 14 Jun, 2017 2 commits
- 08 Jun, 2017 1 commit
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peastman authored
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- 07 Jun, 2017 1 commit
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peastman authored
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- 30 May, 2017 1 commit
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peastman authored
CustomIntegrator avoids unnecessary force/energy computations
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- 26 May, 2017 3 commits
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peastman authored
[WIP] Fix failures on appveyor
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Peter Eastman authored
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Peter Eastman authored
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- 25 May, 2017 3 commits
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peastman authored
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peastman authored
Flexible constraints
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Jason Swails authored
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- 24 May, 2017 5 commits
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peastman authored
Bug fix to custom integrator
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Peter Eastman authored
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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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- 22 May, 2017 1 commit
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peastman authored
PDBxFile records bonds
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- 21 May, 2017 1 commit
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John Chodera authored
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- 19 May, 2017 2 commits