Commits · f8dcb7280059edac7a08695b87694d33b11895cb · tsoc / openmm

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10 Oct, 2018 1 commit
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
21 Sep, 2018 1 commit
- Fix bug in CUDA LJPME energy without Coulomb terms · abe4385f
  Andy Simmonett authored Sep 21, 2018
  
  abe4385f
23 Jul, 2018 1 commit
- Optimized CustomCVForce.updateParametersInContext() · fc79cc94
  peastman authored Jul 23, 2018
  
  fc79cc94
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
11 Jul, 2018 1 commit
- Global parameters for NonbondedForce are explicitly defined · dbeb0c22
  peastman authored Jul 11, 2018
  
  dbeb0c22
20 Jun, 2018 1 commit
- Reference implementation of parameter offsets for NonbondedForce · 1dd61bab
  peastman authored Jun 20, 2018
  
  1dd61bab
06 Jun, 2018 1 commit
- Bug fixes · de42858f
  peastman authored Jun 06, 2018
  
  de42858f
29 May, 2018 2 commits
- Fixed errors · 95dc4dc1
  Peter Eastman authored May 29, 2018
  
  95dc4dc1
- Support multiple NonbondedForces in one System · 122c84d2
  peastman authored May 29, 2018
  
  122c84d2
09 May, 2018 1 commit
- Bug fixes to vector expressions · fdc59e96
  Peter Eastman authored May 09, 2018
  
  fdc59e96
02 May, 2018 1 commit
- OpenCL implementation of vector functions for CustomIntegrator · ff238051
  peastman authored May 02, 2018
  
  ff238051
27 Apr, 2018 1 commit
- Reference implementation of vector functions for CustomIntegrator · ad285083
  peastman authored Apr 27, 2018
  
  ad285083
10 Mar, 2018 1 commit
- CustomNonbondedForce with interaction groups uses neighbor list in OpenCL · fb0cc5e7
  peastman authored Mar 09, 2018
  
  fb0cc5e7
07 Feb, 2018 1 commit
- Fixed compilation error on Windows · 4cc77852
  peastman authored Feb 06, 2018
  
  4cc77852
23 Jan, 2018 2 commits
- Added tests · f08c1426
  peastman authored Jan 23, 2018
  
  f08c1426
- OpenCL implementation of RMSDForce · 6e29cb3f
  peastman authored Jan 23, 2018
  
  6e29cb3f
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
12 Jan, 2018 1 commit
- LocalEnergyMinimizer switches to CPU if forces are getting clipped · 07d005fa
  peastman authored Jan 12, 2018
  
  07d005fa
11 Sep, 2017 1 commit
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
06 Sep, 2017 1 commit
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
28 Jun, 2017 1 commit
- Fixed bug in CustomGBForce · b2e9b5ac
  Peter Eastman authored Jun 28, 2017
  
  b2e9b5ac
16 Jun, 2017 1 commit
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
24 May, 2017 1 commit
- Bug fix to custom integrator · 897fb788
  Peter Eastman authored May 24, 2017
  
  897fb788
18 May, 2017 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
14 Apr, 2017 1 commit
- Fixed bug accessing parameters for CustomHbondForce · 4c17f597
  Peter Eastman authored Apr 14, 2017
  
  4c17f597
04 Apr, 2017 1 commit
- Fix test failure on Jenkins · 7ea6a665
  Peter Eastman authored Apr 04, 2017
  
  7ea6a665
23 Feb, 2017 1 commit
- Fixed overly strict tolerance in test case · 72d0fd40
  peastman authored Feb 23, 2017
  
  72d0fd40
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