Commits · 8469621fae417559589ab0ef69bb9017459895c0 · tsoc / openmm

21 Feb, 2017 2 commits
- More test changes, to appease appveyor. · c0850062
  Andy Simmonett authored Feb 21, 2017
  
  c0850062
- Small fixes to LJPME testing. · 551c5b03
  Andy Simmonett authored Feb 21, 2017
  
  551c5b03
20 Feb, 2017 2 commits
- Loosened tolerance for force checks slighly, for single precision CUDA test. · 203e5407
  Andy Simmonett authored Feb 19, 2017
  
  203e5407
- New DMF test, with GROMACS reference inputs, to test the correctness of replacement 1-4 parameters. · c08b19ee
  Andy Simmonett authored Feb 19, 2017
  
  c08b19ee
08 Feb, 2017 1 commit
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
26 Jan, 2017 1 commit
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
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
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

01 Dec, 2016 1 commit
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
18 Nov, 2016 2 commits

Updated tests, to compare to Gromacs · 42e695c7

Andy Simmonett authored Aug 15, 2016

42e695c7

Initial reference implementation of LJPME. · a919ab44
Andy Simmonett authored Aug 11, 2016

a919ab44

07 Nov, 2016 1 commit
- Fixed bug in switching functions with CustomNonbondedForce · c300870a
  Peter Eastman authored Nov 07, 2016
  
  c300870a
26 Sep, 2016 2 commits
- Fixed mistake in test case · 1de311c9
  Peter Eastman authored Sep 26, 2016
  
  1de311c9
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
23 Sep, 2016 1 commit
- Throw an exception if a barostat is used with a non-periodic system · dd140429
  peastman authored Sep 23, 2016
  
  dd140429
02 Sep, 2016 1 commit
- Fixed a test that was failing on CPU OpenCL · 2c910db5
  peastman authored Sep 02, 2016
  
  2c910db5
15 Aug, 2016 1 commit
- Empty interaction group should produce no interactions · 8a9a5026
  peastman authored Aug 15, 2016
  
  8a9a5026
10 Aug, 2016 1 commit
- Optimization to CustomGBForce on CPU · 1c416f54
  peastman authored Aug 10, 2016
  
  1c416f54
29 Jul, 2016 1 commit
- Bug fixes to OpenCL on CPU · 823b9a75
  peastman authored Jul 29, 2016
  
  823b9a75
26 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomIntegrator · dbdf1c68
  peastman authored Jul 26, 2016
  
  dbdf1c68
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
22 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomGBForce · 74efa95f
  peastman authored Jul 22, 2016
  
  74efa95f
12 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
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
- Continuing to implement OpenCL version of GayBerneForce · f1ca1e6d
  Peter Eastman authored May 25, 2016
  
  f1ca1e6d
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
02 May, 2016 1 commit
- Created CPU implementation of GayBerneForce · 6c1d5eb1
  peastman authored May 02, 2016
  
  6c1d5eb1
29 Apr, 2016 2 commits
- Implemented switching function for GayBerneForce · e45f1f28
  peastman authored Apr 29, 2016
  
  e45f1f28
- Finished reference implementation of GayBerneForce · 505824d6
  peastman authored Apr 29, 2016
  
  505824d6
21 Apr, 2016 1 commit
- Changed mechanism for setting barostat temperature · 50fe7be0
  Peter Eastman authored Apr 21, 2016
  
  50fe7be0
19 Apr, 2016 1 commit
- Fixed error in Continuous3DFunction on CUDA and OpenCL · f091f8b7
  Peter Eastman authored Apr 19, 2016
  
  f091f8b7
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
28 Mar, 2016 1 commit
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
21 Mar, 2016 1 commit
- Continuing reference implementation of Gay-Berne force · 4452d437
  peastman authored Mar 21, 2016
  
  4452d437
19 Feb, 2016 1 commit
- Continuing reference implementation of Gay-Berne force · 4d3b7319
  peastman authored Feb 19, 2016
  
  4d3b7319