Commits · 2855d12eed1b2fe199a6113882095391fd368a3e · tsoc / openmm

24 Jan, 2018 1 commit
- More robust against numerical error · 2855d12e
  Peter Eastman authored Jan 24, 2018
  
  2855d12e
23 Jan, 2018 2 commits
- Fixed problems related to RMSDForce · 9701ed09
  Peter Eastman authored Jan 23, 2018
  
  9701ed09
- OpenCL implementation of RMSDForce · 6e29cb3f
  peastman authored Jan 23, 2018
  
  6e29cb3f
03 Nov, 2017 1 commit
- Fixed a segfault · 0fc3a50a
  peastman authored Nov 03, 2017
  
  0fc3a50a
06 Sep, 2017 1 commit
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6
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
17 Jul, 2017 1 commit
- OpenCL implementation of LocalCoordinatesSite depending on arbitrary particles · 80c223a8
  peastman authored Jul 17, 2017
  
  80c223a8
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
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
14 Jun, 2017 1 commit
- Began creating OpenCL implementation of CustomCVForce · 48378da7
  peastman authored Jun 14, 2017
  
  48378da7
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
- CUDA implementation of tabulated functions for CustomIntegrator · 85c0f767
  Peter Eastman authored May 18, 2017
  
  85c0f767
- OpenCL implementation of tabulated functions for CustomIntegrator · e82ace44
  peastman authored May 18, 2017
  
  e82ace44
- 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
23 Feb, 2017 1 commit
- Fixed errors · 766f480f
  peastman authored Feb 22, 2017
  
  766f480f
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
14 Feb, 2017 1 commit
- Optimizations to updateParametersInContext() for OpenCL · 67091abf
  Peter Eastman authored Feb 14, 2017
  
  67091abf
08 Feb, 2017 2 commits
- Disable CPU PME when using dispersion PME on OpenCL · 625f6440
  Peter Eastman authored Feb 08, 2017
  
  625f6440
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
23 Jan, 2017 1 commit
- Fixed bug applying periodic boundary conditions to interaction groups · 77fc4c17
  Peter Eastman authored Jan 23, 2017
  
  77fc4c17
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
11 Jan, 2017 1 commit
- Fix for errors on Pascal GPUs · 5044c12d
  Peter Eastman authored Jan 11, 2017
  
  5044c12d
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
19 Dec, 2016 2 commits

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

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