- 19 Dec, 2016 2 commits
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Andy Simmonett authored
o Added C12 shift term, to match GMX. o Added tests to compare energies and forces directly to GMX, with and without exclusions. o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
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Andy Simmonett authored
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- 27 Jun, 2016 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 20 Feb, 2015 4 commits
- 09 Dec, 2014 1 commit
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peastman authored
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- 02 Dec, 2014 1 commit
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peastman authored
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- 27 Apr, 2014 1 commit
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Sam Mikes authored
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- 11 Oct, 2013 1 commit
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peastman authored
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- 10 Oct, 2013 1 commit
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peastman authored
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- 15 Aug, 2013 1 commit
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peastman authored
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- 14 Aug, 2013 1 commit
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peastman authored
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- 08 Jul, 2013 1 commit
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peastman authored
Platform specific header files get installed. This allows plugins to be built with just an OpenMM installation, not a full source tree.
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- 04 May, 2013 1 commit
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Peter Eastman authored
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- 22 Mar, 2013 1 commit
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Peter Eastman authored
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- 16 Mar, 2012 1 commit
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Peter Eastman authored
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
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- 14 Feb, 2012 1 commit
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Peter Eastman authored
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- 17 Mar, 2011 1 commit
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Peter Eastman authored
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- 04 Jan, 2011 1 commit
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Peter Eastman authored
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- 03 Jan, 2011 1 commit
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Peter Eastman authored
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- 21 Jul, 2010 1 commit
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Peter Eastman authored
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- 01 Apr, 2010 1 commit
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Peter Eastman authored
All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions). Also started OpenCL implementation of CustomHbondForce.
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- 30 Mar, 2010 1 commit
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Peter Eastman authored
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- 10 Feb, 2010 1 commit
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Peter Eastman authored
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- 05 Feb, 2010 1 commit
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Mark Friedrichs authored
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- 19 Nov, 2009 1 commit
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Peter Eastman authored
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- 18 Nov, 2009 1 commit
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Peter Eastman authored
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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 1 commit
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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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