Commits · b26b74c082f9f86bf8d9a451da603dbd581c6259 · tsoc / openmm

20 Mar, 2019 1 commit
- Improved performance of interaction groups on CPU · b26b74c0
  Peter Eastman authored Mar 19, 2019
  
  b26b74c0
05 Mar, 2019 1 commit
- Optimized building constraint matrix · f24a84f8
  peastman authored Mar 05, 2019
  
  f24a84f8
22 Feb, 2019 1 commit
- Fixed bug in vector operations in CustomIntegrator on CUDA · ddcd2f66
  Peter Eastman authored Feb 22, 2019
  
  ddcd2f66
11 Feb, 2019 1 commit
- Bug fix · 588e5540
  Peter Eastman authored Feb 11, 2019
  
  588e5540
09 Feb, 2019 1 commit
- Fixed inconsistency in computing Ewald self energy · e9a2857a
  Peter Eastman authored Feb 08, 2019
  
  e9a2857a
23 Jan, 2019 1 commit
- Fixed error using tabulated functions with a CustomGBForce · 596be80f
  Peter Eastman authored Jan 23, 2019
  
  596be80f
22 Jan, 2019 2 commits
- Use regular doubles instead of long double. · 885b63c3
  Yutong Zhao authored Jan 22, 2019
  
  885b63c3
- Properly define GBSAOBC alpha beta gamma constants to be doubles. · e8126dd7
  Yutong Zhao authored Jan 22, 2019
  
  e8126dd7
08 Jan, 2019 1 commit
- Fixed bug involving nested cross products · c2015d51
  peastman authored Jan 08, 2019
  
  c2015d51
18 Dec, 2018 1 commit
- Eliminated use of a deprecated shuffle function · 245ca208
  Peter Eastman authored Dec 18, 2018
  
  245ca208
30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
11 Nov, 2018 1 commit
- Fixed potential uninitialized memory error setting up PME stream · 0e821614
  Peter Eastman authored Nov 11, 2018
  
  0e821614
07 Nov, 2018 1 commit
- Initial support for PPC · cdfc47e4
  peastman authored Nov 07, 2018
  
  cdfc47e4
30 Oct, 2018 1 commit
- Use separate events for different stream synchronizations · f03d9ae2
  Peter Eastman authored Oct 30, 2018
  
  f03d9ae2
26 Oct, 2018 1 commit
- Possible(?) fix for PME energy error · de4c93f8
  Peter Eastman authored Oct 26, 2018
  
  de4c93f8
24 Oct, 2018 1 commit
- Fixed a case of uninitialized memory · 6bebfc4a
  Peter Eastman authored Oct 24, 2018
  
  6bebfc4a
10 Oct, 2018 1 commit
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
06 Oct, 2018 1 commit
- Fix OpenCL posq setup with zero charges · 63ea7033
  Andy Simmonett authored Oct 06, 2018
  
  63ea7033
04 Oct, 2018 1 commit
- Fix uninitialized variable when Coulomb terms are missing · 1f2697a1
  Andy Simmonett authored Oct 04, 2018
  
  1f2697a1
28 Sep, 2018 2 commits
- Bug fix · ac236c1b
  peastman authored Sep 28, 2018
  
  ac236c1b
- Improved performance on AMD GPUs · 138ae180
  peastman authored Sep 28, 2018
  
  138ae180
23 Sep, 2018 1 commit
- Fixed bugs in particle parameter offsets · b4c0bf3e
  peastman authored Sep 23, 2018
  
  b4c0bf3e
21 Sep, 2018 2 commits
- Fix OpenCL LJPME energy bug · c1025b3f
  Andy Simmonett authored Sep 21, 2018
  
  c1025b3f
- Fix bug in CUDA LJPME energy without Coulomb terms · abe4385f
  Andy Simmonett authored Sep 21, 2018
  
  abe4385f
07 Sep, 2018 1 commit
- Fixed CUDA compilation error on Windows · e11ba77d
  Peter Eastman authored Sep 07, 2018
  
  e11ba77d
10 Aug, 2018 1 commit
- Avoid unnecessary uploads of global parameters · 595059ce
  Peter Eastman authored Aug 10, 2018
  
  595059ce
25 Jul, 2018 1 commit
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
23 Jul, 2018 2 commits
- Optimization to custom forces on CPU · 89f52648
  peastman authored Jul 23, 2018
  
  89f52648
- Optimized CustomCVForce.updateParametersInContext() · fc79cc94
  peastman authored Jul 23, 2018
  
  fc79cc94
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
13 Jul, 2018 2 commits
- Optimizations to PME in OpenCL · 73760081
  Peter Eastman authored Jul 13, 2018
  
  73760081
- Bug fixes and code simplification · 36b9db84
  Peter Eastman authored Jul 13, 2018
  
  36b9db84
12 Jul, 2018 1 commit
- Optimizations to PME in CUDA · 1b12ede8
  Peter Eastman authored Jul 12, 2018
  
  1b12ede8
10 Jul, 2018 1 commit
- Bug fix · cb537d57
  Peter Eastman authored Jul 10, 2018
  
  cb537d57
03 Jul, 2018 3 commits
- Code cleanup to CUDA platform · b441c4a7
  Peter Eastman authored Jul 03, 2018
  
  b441c4a7
- Code cleanup to OpenCL platform · ea4873f0
  peastman authored Jul 03, 2018
  
  ea4873f0
- Code cleanup to reference and CPU platforms · 9f37b18b
  peastman authored Jul 03, 2018
  
  9f37b18b
28 Jun, 2018 1 commit
- Bug fix · d86dd9d1
  Peter Eastman authored Jun 28, 2018
  
  d86dd9d1
26 Jun, 2018 2 commits
- Bug fix · 41230a89
  Peter Eastman authored Jun 26, 2018
  
  41230a89
- CUDA implementation of parameter offsets for NonbondedForce · 7c6f0b4b
  Peter Eastman authored Jun 26, 2018
  
  7c6f0b4b