- 30 Jan, 2014 1 commit
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peastman authored
[WIP] Travis CI yml
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- 29 Jan, 2014 1 commit
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Patrick Grinaway authored
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- 28 Jan, 2014 12 commits
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peastman authored
Static build
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peastman authored
Improve usability of salt concentration in Amber custom GB forces
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Yutong Zhao authored
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Yutong Zhao authored
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peastman authored
Fix bug in _is_string
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Yutong Zhao authored
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Jason Swails authored
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Jason Swails authored
Fix case when OBC2 GB model is used and the salt concentration is non-zero. When the salt concentration is non-zero, the customgbforces implementation has to be used (since the native kernel does not support salt concentrations). However, since the native kernel runs ~2x faster on CUDA (and most likely far more efficiently on CPU and Reference, most likely), it is worth continuing to use the native kernel when possible.
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Jason Swails authored
implicitSolventKappa is provided it will be used. Otherwise, implicitSolventSaltConc will be used to compute kappa from the solvent dielectric constant and simulation temperature. In order to provide a target temperature, an optional 'temperature' parameter had to be added to the function call. The docstring makes it clear that temperature is only used for the salt concentration -> debye length conversion.
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Jason Swails authored
to 4 -- this would be a SyntaxError in Python3).
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Jason Swails authored
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Yutong Zhao authored
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- 27 Jan, 2014 1 commit
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Yutong Zhao authored
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- 24 Jan, 2014 2 commits
- 23 Jan, 2014 2 commits
- 22 Jan, 2014 14 commits
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peastman authored
Fixed a compilation error
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peastman authored
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peastman authored
Parallelized the initialization of positions and forces in the CPU platform
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peastman authored
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peastman authored
Parallelized the computation of torsions with CPU platform
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peastman authored
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peastman authored
Fixed errors in wrapper generation when using Visual Studio 2010
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peastman authored
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Patrick Grinaway authored
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Patrick Grinaway authored
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Patrick Grinaway authored
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Patrick Grinaway authored
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Patrick Grinaway authored
added ls /OpenMM/include to see what is happening with that
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Patrick Grinaway authored
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- 21 Jan, 2014 3 commits
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Patrick Grinaway authored
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Patrick Grinaway authored
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- 17 Jan, 2014 4 commits