Commits · 7b66ba190c430756a95ff22ca1c40d9c3b75a8c0 · tsoc / openmm

19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
17 Dec, 2016 1 commit
- Fixed bug merging steps in CustomIntegrator · 74dba059
  peastman authored Dec 16, 2016
  
  74dba059
02 Dec, 2016 1 commit
- Fixed error building neighbor list with triclinic boxes · 5e535679
  Peter Eastman authored Dec 02, 2016
  
  5e535679
01 Dec, 2016 2 commits
- Fixed error compiling kernel · ea3c4747
  Peter Eastman authored Dec 01, 2016
  
  ea3c4747
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
30 Nov, 2016 2 commits
- Disable fine-grained pair list · b7d91a8e
  Peter Eastman authored Nov 30, 2016
  
  b7d91a8e
- Fixes to CustomIntegrator · 403e4744
  Peter Eastman authored Nov 29, 2016
  
  403e4744
07 Nov, 2016 1 commit
- Fixed bug in switching functions with CustomNonbondedForce · c300870a
  Peter Eastman authored Nov 07, 2016
  
  c300870a
18 Oct, 2016 1 commit
- 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
26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
22 Sep, 2016 1 commit
- Improvements to fine grained pair list · 9650d66e
  Peter Eastman authored Sep 22, 2016
  
  9650d66e
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 1 commit
- 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
09 Aug, 2016 1 commit
- 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 1 commit
- 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 1 commit
- CUDA and OpenCL implementation of parameter derivatives for CustomCentroidBondForce · b90354c9
  Peter Eastman authored Jul 29, 2016
  
  b90354c9
27 Jul, 2016 3 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
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 1 commit
- 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
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 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
22 Apr, 2016 1 commit
- Minor code cleanup · cc4caaba
  Peter Eastman authored Apr 22, 2016
  
  cc4caaba