Commits · b5d4b51757f69e7c0deda4101bfdc928bef8894f · tsoc / openmm

03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
14 Apr, 2017 1 commit
- Fixed bug accessing parameters for CustomHbondForce · 4c17f597
  Peter Eastman authored Apr 14, 2017
  
  4c17f597
03 Mar, 2017 1 commit
- Use C++11 style loops · ab8f1021
  peastman authored Mar 02, 2017
  
  ab8f1021
15 Feb, 2017 2 commits
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
- Optimizations to updateParametersInContext() for CUDA · 2a1e9acf
  Peter Eastman authored Feb 15, 2017
  
  2a1e9acf
08 Feb, 2017 2 commits
- Disable CPU PME when using dispersion PME · 09d22418
  Peter Eastman authored Feb 08, 2017
  
  09d22418
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
07 Feb, 2017 1 commit
- Bug fixes · edfcdec3
  Peter Eastman authored Feb 07, 2017
  
  edfcdec3
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
01 Feb, 2017 1 commit
- Bug fix to CUDA dispersion PME · d326d15d
  Peter Eastman authored Feb 01, 2017
  
  d326d15d
28 Jan, 2017 1 commit
- Fixed bug computing B-spline moduli · e94e4d0a
  Peter Eastman authored Jan 27, 2017
  
  e94e4d0a
25 Jan, 2017 1 commit
- Reduced duplication in the code for Coulomb and LJ PME · f7a102fb
  Peter Eastman authored Jan 25, 2017
  
  f7a102fb
24 Jan, 2017 1 commit
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f
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
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