Commits · 9bdab7b6bbd8fc7733387a0f3f5c74cfc220cf60 · tsoc / openmm

06 Sep, 2017 1 commit
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6
01 Sep, 2017 1 commit
- Change to work correctly on volta · 970cffa2
  peastman authored Sep 01, 2017
  
  970cffa2
24 Aug, 2017 1 commit
- Bug fix to finding identical molecules · f5da3b69
  peastman authored Aug 24, 2017
  
  f5da3b69
18 Jul, 2017 1 commit
- CUDA implementation of LocalCoordinatesSite depending on arbitrary particles · b2222de3
  Peter Eastman authored Jul 18, 2017
  
  b2222de3
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
19 Jun, 2017 2 commits
- Improved performance of computing sums with CustomIntegrator · ffddfb86
  Peter Eastman authored Jun 19, 2017
  
  ffddfb86
- Sum energy on the GPU · 711c3a5a
  Peter Eastman authored Jun 19, 2017
  
  711c3a5a
16 Jun, 2017 1 commit
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
26 May, 2017 1 commit
- OpenCL and CUDA CustomIntegrator avoid duplicate computations · 6a0e1bd5
  Peter Eastman authored May 26, 2017
  
  6a0e1bd5
24 May, 2017 1 commit
- Bug fix to custom integrator · 897fb788
  Peter Eastman authored May 24, 2017
  
  897fb788
18 May, 2017 3 commits
- Preliminary support for Volta GPUs · b83d49ac
  Peter Eastman authored May 18, 2017
  
  b83d49ac
- CUDA implementation of tabulated functions for CustomIntegrator · 85c0f767
  Peter Eastman authored May 18, 2017
  
  85c0f767
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
09 May, 2017 1 commit
- Fixed bug in CustomManyParticleForce. · e84f5b71
  Peter Eastman authored May 09, 2017
  
  e84f5b71
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
24 Apr, 2017 1 commit
- Bug fixes to CustomHbondForce · a64a5b21
  Peter Eastman authored Apr 24, 2017
  
  a64a5b21
14 Apr, 2017 1 commit
- Fixed bug accessing parameters for CustomHbondForce · 4c17f597
  Peter Eastman authored Apr 14, 2017
  
  4c17f597
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
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
26 Jan, 2017 1 commit
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
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
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
10 Jan, 2017 1 commit
- Fixed bug in building neighbor list · cfa7ab82
  Peter Eastman authored Jan 10, 2017
  
  cfa7ab82
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
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