Commits · b7088b74013784d6bad5d5a27923974bfacdaaea · tsoc / openmm

27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
16 Jul, 2015 1 commit
- Began overhaul of CUDA CustomIntegrator in preparation for supporting flow control · 59c809c0
  peastman authored Jul 16, 2015
  
  59c809c0
07 Jul, 2015 2 commits
- Created test case for force groups having different cutoffs · ab8d97b3
  Peter Eastman authored Jul 07, 2015
  
  ab8d97b3
- CMake fatal · c1e692b4
  Robert McGibbon authored Jul 07, 2015
  
  c1e692b4
06 Jul, 2015 1 commit
- Reverted an incorrect optimization · f515733e
  peastman authored Jul 06, 2015
  
  f515733e
22 Jun, 2015 1 commit
- Fixed compilation errors on Visual Studio 2013 · 1f9d09d6
  peastman authored Jun 22, 2015
  
  1f9d09d6
18 May, 2015 1 commit
- Switched back to using exact erf() for exclusions · ea79a456
  peastman authored May 18, 2015
  
  ea79a456
15 May, 2015 1 commit
- Switched over to new Windows pthreads library · 6cf75568
  peastman authored May 15, 2015
  
  6cf75568
14 May, 2015 1 commit
- Tabulated erfc() to improve accuracy of energies · 15465af0
  peastman authored May 14, 2015
  
  15465af0
11 May, 2015 1 commit
- Improved accuracy of correction for exclusions with PME · 2e3d7cf7
  peastman authored May 11, 2015
  
  2e3d7cf7
14 Apr, 2015 2 commits
- Optimization to CPU nonbonded forces · 05381ef1
  peastman authored Apr 14, 2015
  
  05381ef1
- Fixed some compilation errors · 1129599e
  peastman authored Apr 13, 2015
  
  1129599e
10 Apr, 2015 2 commits
- Optimizations to neighbor list construction · 95423468
  peastman authored Apr 10, 2015
  
  95423468
- Optimizations to CpuNonbondedForce · 3a415486
  peastman authored Apr 10, 2015
  
  3a415486
06 Mar, 2015 1 commit
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
24 Feb, 2015 1 commit
- Fixed problems running in PNaCl · aa7bd1cf
  peastman authored Feb 24, 2015
  
  aa7bd1cf
20 Feb, 2015 3 commits
- Elimininated obsolete SimTKOpenMMCommon files · 0671c7b0
  peastman authored Feb 20, 2015
  
  0671c7b0
- Deleted obsolete logging class · 1d3ffd7b
  peastman authored Feb 20, 2015
  
  1d3ffd7b
- Moved reference platform classes into OpenMM namespace · 9111cca0
  peastman authored Feb 20, 2015
  
  9111cca0
20 Jan, 2015 1 commit
- Check for nan positions was being done incorrectly · f75bf1bd
  peastman authored Jan 20, 2015
  
  f75bf1bd
15 Jan, 2015 1 commit
- Catch nan coordinates before they can produce a segfault · 7dc2ff9e
  peastman authored Jan 15, 2015
  
  7dc2ff9e
10 Jan, 2015 1 commit
- Change comments so that it does not reference generating seeds from the clock. · d422c306
  Jason Swails authored Jan 10, 2015
  
  d422c306
09 Jan, 2015 2 commits

Fix an include. · 118aab89
Jason Swails authored Jan 09, 2015

118aab89

Convert a random seed set to 0 into one based on the wall clock in more places. · 601a696f

Jason Swails authored Jan 09, 2015

This commit hits the CPU platform (I had previously thought it just used the
Reference generator) as well as the CustomIntegrator stream that is set
separately from the standard "integrator" stream attached to each platform for
CUDA and OpenCL platforms (it seemed to me that the Reference platform's
CustomIntegrator just used the integrator random stream).

601a696f

08 Jan, 2015 1 commit
- Adjusted the tolerance on a test that was failing on some computers · 38acdd6e
  Peter Eastman authored Jan 08, 2015
  
  38acdd6e
19 Dec, 2014 2 commits
- Use templates to improve performance when not using triclinic boxes · b3bab499
  peastman authored Dec 19, 2014
  
  b3bab499
- CPU PME works with triclinic boxes · f6aae604
  peastman authored Dec 18, 2014
  
  f6aae604
17 Dec, 2014 1 commit
- Continuing to implement triclinic boxes in CPU platform · 78e5f13a
  peastman authored Dec 16, 2014
  
  78e5f13a
16 Dec, 2014 1 commit
- CpuNeighborList correctly handles triclinic boxes · 4193a416
  peastman authored Dec 16, 2014
  
  4193a416
10 Dec, 2014 1 commit
- Began implementing triclinic boxes for CPU platform · 4b6f53e5
  peastman authored Dec 10, 2014
  
  4b6f53e5
09 Dec, 2014 1 commit
- Implemented PME for triclinic boxes in reference platform · 9c6011f8
  peastman authored Dec 09, 2014
  
  9c6011f8
26 Nov, 2014 3 commits
- Fixed line endings · a55b34ee
  peastman authored Nov 26, 2014
  
  a55b34ee
- Workaround for compiler bug in Visual Studio · 4b5f48ee
  peastman authored Nov 26, 2014
  
  4b5f48ee
- Prevent running tests on unsupported CPUs · 59484a6f
  peastman authored Nov 25, 2014
  
  59484a6f
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
07 Oct, 2014 5 commits
- More optimizations to CpuCustomGBForce · 4c8750ad
  peastman authored Oct 07, 2014
  
  4c8750ad
- Very minor optimization to CpuCustomGBForce · ea435536
  peastman authored Oct 07, 2014
  
  ea435536
- Parallelized CpuCustomGBForce · 6a4ac837
  peastman authored Oct 07, 2014
  
  6a4ac837
- Further optimizations to CustomGBForce · bb70341a
  peastman authored Oct 07, 2014
  
  bb70341a
- Eliminated some unnecessary memory allocation · 83a0b613
  peastman authored Oct 07, 2014
  
  83a0b613