Commits · 74efa95f8079bf66d527d73b9d2064b99fdcaa7d · tsoc / openmm · GitLab

22 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomGBForce · 74efa95f
  peastman authored Jul 22, 2016
  
  74efa95f
13 Jul, 2016 1 commit
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
12 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
11 Jul, 2016 1 commit
- Use CompiledExpressionSet for reference CustomGBForce · 0b1f03db
  peastman authored Jul 11, 2016
  
  0b1f03db
08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
07 Jul, 2016 2 commits
- Implemented parameter derivatives in OpenCL platform · d0d8fe98
  peastman authored Jul 07, 2016
  
  d0d8fe98
- Implemented parameter derivatives in CPU platform · 77fe86e4
  peastman authored Jul 07, 2016
  
  77fe86e4
06 Jul, 2016 2 commits
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
27 Jun, 2016 2 commits
- Fixed compilation error on Windows · 133bb74b
  Peter Eastman authored Jun 27, 2016
  
  133bb74b
- Fixed energy error for Drude particle at same location as its parent atom · 9b9002c7
  Peter Eastman authored Jun 27, 2016
  
  9b9002c7
06 Jun, 2016 1 commit
- Fixed error with PME when particles are exactly on top of each other · 04165dc1
  peastman authored Jun 06, 2016
  
  04165dc1
03 Jun, 2016 1 commit
- Fixed incorrect checkpointing of reference random number generator · 813275a0
  peastman authored Jun 03, 2016
  
  813275a0
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
19 May, 2016 1 commit
- Fixed edge case with 2D and 3D continuous functions · ae5c9a1d
  Peter Eastman authored May 19, 2016
  
  ae5c9a1d
13 May, 2016 1 commit
- Fixed bug in PME with triclinic boxes · e1181999
  Peter Eastman authored May 13, 2016
  
  e1181999
11 May, 2016 1 commit
- Fixed bug in PME with triclinic boxes · fcbee6a5
  Peter Eastman authored May 11, 2016
  
  fcbee6a5
05 May, 2016 2 commits
- CPU platform shares neighbor list between forces · 57812e24
  peastman authored May 05, 2016
  
  57812e24
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
25 Apr, 2016 1 commit
- Optimized CPU implementation of CustomIntegrator · bf32de7a
  peastman authored Apr 25, 2016
  
  bf32de7a
22 Apr, 2016 1 commit
- Minor code cleanup · cc4caaba
  Peter Eastman authored Apr 22, 2016
  
  cc4caaba
21 Apr, 2016 2 commits
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
- Changed mechanism for setting barostat temperature · 50fe7be0
  Peter Eastman authored Apr 21, 2016
  
  50fe7be0
20 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for AMOEBA bonded forces · 94fbbe9c
  Peter Eastman authored Apr 20, 2016
  
  94fbbe9c
19 Apr, 2016 1 commit
- Fixed error in Continuous3DFunction on CUDA and OpenCL · f091f8b7
  Peter Eastman authored Apr 19, 2016
  
  f091f8b7
18 Apr, 2016 1 commit
- Optimized reference implementation of continuous tabulated functions · fc0689ac
  peastman authored Apr 18, 2016
  
  fc0689ac
12 Apr, 2016 2 commits
- OpenCL and CUDA implementation of periodic boundary conditions for bonded forces · 00c22e34
  Peter Eastman authored Apr 12, 2016
  
  00c22e34
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
04 Apr, 2016 1 commit
- In mixed or double mode, don't select devices that don't support double · 43586789
  peastman authored Apr 04, 2016
  
  43586789
30 Mar, 2016 1 commit
- Fixed an error in the earlier fix for tabulated functions with interaction groups · 2653817d
  Peter Eastman authored Mar 30, 2016
  
  2653817d
29 Mar, 2016 1 commit
- Added property to request deterministic forces · cddeb60f
  Peter Eastman authored Mar 28, 2016
  
  cddeb60f
28 Mar, 2016 1 commit
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
17 Mar, 2016 1 commit
- Renamed enums that caused Fortran compiler errors · 1647f1e9
  peastman authored Mar 17, 2016
  
  1647f1e9
26 Feb, 2016 2 commits
- Fixed a bug in CPU neighbor list with triclinic boxes · a4f7077b
  peastman authored Feb 26, 2016
  
  a4f7077b
- Part of the Ewald energy was being returned even when that force group wasn't requested · 34b7e213
  Peter Eastman authored Feb 26, 2016
  
  34b7e213
10 Feb, 2016 1 commit
- Fixed errors in CustomManyParticleForce · a7ce5784
  peastman authored Jan 22, 2016
  
  a7ce5784
05 Feb, 2016 1 commit
- Fixed another error in CustomIntegrator · c13a8697
  Peter Eastman authored Feb 05, 2016
  
  c13a8697
04 Feb, 2016 3 commits
- Fixed error in computing global variables · 5e6862fd
  Peter Eastman authored Feb 04, 2016
  
  5e6862fd
- Fixed compilation error in double precision mode · e726c909
  Peter Eastman authored Feb 04, 2016
  
  e726c909
- Parallelized the code for downloading positions · 8d293880
  Peter Eastman authored Feb 04, 2016
  
  8d293880