- 11 Dec, 2009 1 commit
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Peter Eastman authored
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- 25 Nov, 2009 2 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
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- 24 Nov, 2009 1 commit
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Peter Eastman authored
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- 19 Nov, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 18 Nov, 2009 2 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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- 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 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 10 Nov, 2009 1 commit
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Peter Eastman authored
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- 03 Nov, 2009 1 commit
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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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- 28 Oct, 2009 1 commit
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Peter Eastman authored
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- 23 Oct, 2009 1 commit
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Peter Eastman authored
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- 10 Sep, 2009 1 commit
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Peter Eastman authored
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- 19 Aug, 2009 2 commits
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Michael Sherman authored
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Mark Friedrichs authored
The differences in the Ewald energies between the Reference and Cuda platforms were traced to roundoff error in the computation of the Vdw and Coulomb ixns for the short-range energy contribution (verified using double precision in the sum); the vdw and Coulomb terms are now accumulated separately and then added to the total energy
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- 18 Aug, 2009 1 commit
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Peter Eastman authored
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- 15 Aug, 2009 1 commit
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Mark Friedrichs authored
In Ewald SR portion of code, the LJ contribution to dEdR was missing a factor of (inverseR*inverseR)
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- 14 Aug, 2009 1 commit
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Peter Eastman authored
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- 11 Aug, 2009 1 commit
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Peter Eastman authored
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- 08 Aug, 2009 1 commit
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Peter Eastman authored
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- 07 Aug, 2009 1 commit
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Kai Kohlhoff authored
All energies existing in Preview Release 3 now run on the GPU, new Ewald energy terms still use Reference implementation
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- 06 Aug, 2009 1 commit
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Pall Szilard authored
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- 31 Jul, 2009 1 commit
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Mark Friedrichs authored
Forced computation of dot product used in computing angles to be done in double precision; acos() is very steep for angles near pi and single precison was giving disagreement w/ corresponding Gromacs values (discrepancies of the order of ~1.0)
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- 30 Jul, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 29 Jul, 2009 1 commit
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Peter Eastman authored
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- 17 Jul, 2009 2 commits
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Peter Eastman authored
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Rossen Apostolov authored
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- 16 Jul, 2009 1 commit
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Peter Eastman authored
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- 14 Jul, 2009 1 commit
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Peter Eastman authored
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- 10 Jul, 2009 2 commits
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Peter Eastman authored
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Michael Sherman authored
Fixed some MSVC conversion warnings and moved method-local inclusion of pme.h up to start of LJ file -- it wouldn't compile when included locally due to attempt to match extern binding with anonymous struct type.
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- 08 Jul, 2009 1 commit
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Peter Eastman authored
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- 07 Jul, 2009 4 commits
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Rossen Apostolov authored
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Rossen Apostolov authored
No commit message
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Rossen Apostolov authored
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Rossen Apostolov authored
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