- 15 Oct, 2016 2 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 10 Oct, 2016 1 commit
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Peter Eastman authored
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- 07 Oct, 2016 1 commit
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John Chodera (MSKCC) authored
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- 30 Sep, 2016 1 commit
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peastman authored
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- 22 Sep, 2016 1 commit
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peastman authored
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- 08 Sep, 2016 2 commits
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James W. Barnett authored
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James W. Barnett authored
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- 17 Aug, 2016 1 commit
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peastman authored
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- 10 Aug, 2016 1 commit
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peastman authored
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- 04 Aug, 2016 1 commit
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peastman authored
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- 12 Jul, 2016 2 commits
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Peter Eastman authored
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peastman authored
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- 05 Jul, 2016 2 commits
- 29 Jun, 2016 2 commits
- 27 Jun, 2016 1 commit
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Peter Eastman authored
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- 22 Jun, 2016 2 commits
- 21 Jun, 2016 2 commits
- 19 Jun, 2016 1 commit
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Justin MacCallum authored
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- 15 Jun, 2016 1 commit
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peastman authored
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- 08 Jun, 2016 1 commit
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Jason Swails authored
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- 31 May, 2016 2 commits
- 29 May, 2016 1 commit
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Justin MacCallum authored
The previous version of this code would compute the values of d0 and m0 for every iteration. This was unnecessary as these values are fixed at the start of the calculation by the radii of the particles involved. This resulted in unnecessary computation and memory access that dramatically slowed simulations using the GBn or GBn2 solvation models. The new version pre-computes the values based on the radii that are present in the system. Linear interpolation is used, which is consistent with Amber. The previous version of OpenMM used cubic, which gives slightly different results.
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- 11 May, 2016 3 commits
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Jason Swails authored
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Jason Swails authored
this PR
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Jason Swails authored
This doesn't lead to incorrect results, but it does erroneously flag some radii as being illegal when they aren't (making it impossible to run some suggested systems). The parameters need to be compared to the table limits *before* subtracting off the offset, whereas it's currently being done after.
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- 09 May, 2016 1 commit
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peastman authored
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- 29 Apr, 2016 1 commit
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peastman authored
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- 13 Apr, 2016 1 commit
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peastman authored
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- 07 Apr, 2016 1 commit
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peastman authored
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- 06 Apr, 2016 1 commit
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peastman authored
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- 05 Apr, 2016 2 commits
- 02 Apr, 2016 1 commit
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Jason Swails authored
See https://simtk.org/forums/viewtopic.php?f=161&t=6512&p=16820#p16820 for more information
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- 24 Mar, 2016 1 commit
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peastman authored
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