- 18 Dec, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 11 Dec, 2009 3 commits
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Peter Eastman authored
Use a consistent (and more accurate) value for electric constant everywhere. Also cleaned up handling of constants and units in various places.
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Peter Eastman authored
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Peter Eastman authored
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- 25 Nov, 2009 4 commits
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Christopher Bruns authored
Incorporate Normal Mode Langevin openmm code from Chris Sweet as a plugin. (compiles on windows, but no actual testing done)
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Peter Eastman authored
Added a version of Platform::getPlatform() that looks up platforms by name. Added a Context constructor that allows platform-specific properties to be specified.
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Peter Eastman authored
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Peter Eastman authored
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- 24 Nov, 2009 1 commit
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Peter Eastman authored
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- 19 Nov, 2009 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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- 18 Nov, 2009 4 commits
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Mark Friedrichs authored
Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu and hence OpenMMFreeEnergyCuda lib
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Peter Eastman authored
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Peter Eastman authored
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Mark Friedrichs authored
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- 17 Nov, 2009 1 commit
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Peter Eastman authored
Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.
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- 11 Nov, 2009 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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- 10 Nov, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 04 Nov, 2009 1 commit
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Mark Friedrichs authored
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- 03 Nov, 2009 2 commits
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Mark Friedrichs authored
Free energy plugin added Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint Also unit tests for GB/VI currently fail
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Peter Eastman authored
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- 28 Oct, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 23 Oct, 2009 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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- 13 Oct, 2009 1 commit
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Rossen Apostolov authored
Comparison of the forces in the Ewald/PME reference tests is disabled by default. If set, they are compared to the double precision output from Gromacs.
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- 07 Oct, 2009 1 commit
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Rossen Apostolov authored
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- 04 Oct, 2009 1 commit
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Rossen Apostolov authored
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- 30 Sep, 2009 1 commit
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Peter Eastman authored
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- 22 Sep, 2009 1 commit
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Peter Eastman authored
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- 21 Sep, 2009 3 commits
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Rossen Apostolov authored
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Rossen Apostolov authored
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Rossen Apostolov authored
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- 19 Sep, 2009 1 commit
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Peter Eastman authored
Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform
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