- 27 Jun, 2016 1 commit
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Peter Eastman authored
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- 19 Jun, 2016 1 commit
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Justin MacCallum authored
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- 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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- 26 May, 2016 3 commits
- 25 May, 2016 1 commit
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Peter Eastman authored
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- 20 May, 2016 1 commit
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peastman authored
Fixed edge case with 2D and 3D continuous functions
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- 19 May, 2016 1 commit
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Peter Eastman authored
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- 16 May, 2016 1 commit
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peastman authored
Fixed bug in PME with triclinic boxes
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- 13 May, 2016 1 commit
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Peter Eastman authored
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- 11 May, 2016 5 commits
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Peter Eastman authored
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peastman authored
Fix error check for GBneck parameters
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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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- 10 May, 2016 1 commit
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peastman authored
Fixed error using CMAP with GRO files on Python 3
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- 09 May, 2016 1 commit
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peastman authored
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- 05 May, 2016 4 commits
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peastman authored
CPU platform shares neighbor list between forces
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peastman authored
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peastman authored
Changing box vectors does not change positions
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Peter Eastman authored
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- 25 Apr, 2016 5 commits
- 22 Apr, 2016 2 commits
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peastman authored
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Peter Eastman authored
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- 21 Apr, 2016 6 commits
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Peter Eastman authored
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Peter Eastman authored
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peastman authored
Changed mechanism for setting barostat temperature
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Peter Eastman authored
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peastman authored
Periodic boundary conditions for AMOEBA bonded forces
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Peter Eastman authored
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- 20 Apr, 2016 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 19 Apr, 2016 2 commits
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peastman authored
Fixed error in Continuous3DFunction on CUDA and OpenCL
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Peter Eastman authored
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- 18 Apr, 2016 1 commit
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peastman authored
Optimized reference implementation of continuous tabulated functions
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