Commits · a919ab447b201f0918d79c6665d7d3ed166830f3 · tsoc / openmm

18 Nov, 2016 1 commit
- Initial reference implementation of LJPME. · a919ab44
  Andy Simmonett authored Aug 11, 2016
  
  a919ab44
07 Nov, 2016 1 commit
- Fixed bug in switching functions with CustomNonbondedForce · c300870a
  Peter Eastman authored Nov 07, 2016
  
  c300870a
18 Oct, 2016 2 commits
- Fixed bug in OpenCL as well · 2c47f7b2
  Peter Eastman authored Oct 18, 2016
  
  2c47f7b2
- Fixed bug computing neighbor list · 556dddb6
  Peter Eastman authored Oct 18, 2016
  
  556dddb6
13 Oct, 2016 3 commits
- Fixed bug computing energies without forces · 1ded9a60
  Peter Eastman authored Oct 13, 2016
  
  1ded9a60
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
- Remove warning about runtime compiler on CUDA 8.0 · fd91f608
  Peter Eastman authored Oct 13, 2016
  
  fd91f608
11 Oct, 2016 1 commit
- Fixed bug in reference implementation of VariableLangevinIntegrator · 38f8ffb5
  Peter Eastman authored Oct 11, 2016
  
  38f8ffb5
26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
23 Sep, 2016 1 commit
- Throw an exception if a barostat is used with a non-periodic system · dd140429
  peastman authored Sep 23, 2016
  
  dd140429
22 Sep, 2016 3 commits
- Improvements to fine grained pair list · 9650d66e
  Peter Eastman authored Sep 22, 2016
  
  9650d66e
- Fixed incorrect bound · a3f22ab9
  Peter Eastman authored Sep 22, 2016
  
  a3f22ab9
- Fixed a potential nan · f75c5ee6
  Peter Eastman authored Sep 22, 2016
  
  f75c5ee6
14 Sep, 2016 1 commit
- Beginning of implementing fine grained pair list · 5fa4345f
  Peter Eastman authored Sep 14, 2016
  
  5fa4345f
12 Sep, 2016 1 commit
- Minor optimizations · 5ab3c394
  Peter Eastman authored Sep 12, 2016
  
  5ab3c394
06 Sep, 2016 2 commits
- Bug fix · ddcbe161
  Peter Eastman authored Sep 06, 2016
  
  ddcbe161
- Improved GB performance in mixed precision · bb7cba08
  Peter Eastman authored Sep 06, 2016
  
  bb7cba08
02 Sep, 2016 2 commits
- Minor code cleanup · 43c8e814
  peastman authored Sep 02, 2016
  
  43c8e814
- If temp directory does not exist, use runtime compiler · bdc8f29e
  Peter Eastman authored Sep 02, 2016
  
  bdc8f29e
19 Aug, 2016 2 commits
- Further optimizations to neighbor list · b07cf776
  Peter Eastman authored Aug 19, 2016
  
  b07cf776
- Minor optimizations · d927ff49
  Peter Eastman authored Aug 19, 2016
  
  d927ff49
15 Aug, 2016 1 commit
- Empty interaction group should produce no interactions · 8a9a5026
  peastman authored Aug 15, 2016
  
  8a9a5026
11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5
10 Aug, 2016 2 commits
- Optimization to CustomGBForce on CPU · 1c416f54
  peastman authored Aug 10, 2016
  
  1c416f54
- Fixed bugs related to CustomGBForce · 77c00e41
  peastman authored Aug 10, 2016
  
  77c00e41
09 Aug, 2016 2 commits
- Fixed compilation errors on Windows · b683cd81
  peastman authored Aug 09, 2016
  
  b683cd81
- Fixed compilation error in mixed precision mode · ddd7307d
  Peter Eastman authored Aug 09, 2016
  
  ddd7307d
08 Aug, 2016 1 commit
- Fixed segfault related to parameter derivatives · 3c65f15b
  peastman authored Aug 08, 2016
  
  3c65f15b
05 Aug, 2016 2 commits
- Fixed compilation error with OpenCL on CPU · 2f024f11
  peastman authored Aug 05, 2016
  
  2f024f11
- Prefer nvcc over runtime compiler · 978e3a08
  Peter Eastman authored Aug 05, 2016
  
  978e3a08
02 Aug, 2016 1 commit
- Finished CUDA version of GayBerneForce · 01440b46
  Peter Eastman authored Aug 02, 2016
  
  01440b46
01 Aug, 2016 1 commit
- Began CUDA version of GayBerneForce · 222b3bb4
  peastman authored Aug 01, 2016
  
  222b3bb4
29 Jul, 2016 3 commits
- Fixed segfault · 7851bad8
  Peter Eastman authored Jul 29, 2016
  
  7851bad8
- Bug fixes to OpenCL on CPU · 823b9a75
  peastman authored Jul 29, 2016
  
  823b9a75
- CUDA and OpenCL implementation of parameter derivatives for CustomCentroidBondForce · b90354c9
  Peter Eastman authored Jul 29, 2016
  
  b90354c9
27 Jul, 2016 4 commits
- Continuing CUDA implementation of parameter derivatives · ccb2000d
  Peter Eastman authored Jul 27, 2016
  
  ccb2000d
- Continuing CUDA implementation of parameter derivatives · 4949017b
  Peter Eastman authored Jul 27, 2016
  
  4949017b
- Began CUDA implementation of parameter derivatives · eae8def5
  Peter Eastman authored Jul 27, 2016
  
  eae8def5
- Bug fixes to parameter derivatives for OpenCL CustomGBForce · e47cf907
  peastman authored Jul 27, 2016
  
  e47cf907
26 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomIntegrator · dbdf1c68
  peastman authored Jul 26, 2016
  
  dbdf1c68