Commits · 228083e3201d9b44b40ae34718f169372dafb7d4 · tsoc / openmm

20 Dec, 2016 1 commit
- Fixed bug in CustomIntegrator · 12046dc5
  peastman authored Dec 20, 2016
  
  12046dc5
17 Dec, 2016 1 commit
- Fixed bug merging steps in CustomIntegrator · 74dba059
  peastman authored Dec 16, 2016
  
  74dba059
01 Dec, 2016 1 commit
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
30 Nov, 2016 1 commit
- 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
13 Oct, 2016 1 commit
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
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
08 Aug, 2016 1 commit
- Fixed segfault related to parameter derivatives · 3c65f15b
  peastman authored Aug 08, 2016
  
  3c65f15b
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
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
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
12 Apr, 2016 1 commit
- OpenCL and CUDA implementation of periodic boundary conditions for bonded forces · 00c22e34
  Peter Eastman authored Apr 12, 2016
  
  00c22e34
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 1 commit
- Part of the Ewald energy was being returned even when that force group wasn't requested · 34b7e213
  Peter Eastman authored Feb 26, 2016
  
  34b7e213
05 Feb, 2016 1 commit
- Fixed another error in CustomIntegrator · c13a8697
  Peter Eastman authored Feb 05, 2016
  
  c13a8697
04 Feb, 2016 2 commits
- Fixed error in computing global variables · 5e6862fd
  Peter Eastman authored Feb 04, 2016
  
  5e6862fd
- Parallelized the code for downloading positions · 8d293880
  Peter Eastman authored Feb 04, 2016
  
  8d293880
21 Jan, 2016 1 commit
- Created property for disabling the PME stream · 3a0fa3b2
  Peter Eastman authored Jan 20, 2016
  
  3a0fa3b2
19 Jan, 2016 1 commit
- Removed calls to cufftSetCompatibilityMode() · cb6a3298
  Peter Eastman authored Jan 19, 2016
  
  cb6a3298
14 Dec, 2015 1 commit
- Bug fixes · 80d41381
  Peter Eastman authored Dec 14, 2015
  
  80d41381
11 Dec, 2015 1 commit
- Fixed error in energy computation · 86b2af14
  peastman authored Dec 11, 2015
  
  86b2af14
05 Nov, 2015 1 commit
- Fixed a race condition in energy computation · 5cb6ad03
  Peter Eastman authored Nov 05, 2015
  
  5cb6ad03
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
02 Oct, 2015 1 commit
- Further improved energy accuracy in mixed precision mode · 1f2b65da
  Peter Eastman authored Oct 02, 2015
  
  1f2b65da
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
18 Sep, 2015 1 commit
- Began CUDA implementation of periodicdistance() function for CustomExternalForce · 0b77ab91
  peastman authored Sep 18, 2015
  
  0b77ab91