Commits · 15b9fb4894415614514f89e5194e3ee39e8b0ecd · tsoc / openmm

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03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
22 Jun, 2017 1 commit
- Optimized computing long range correction for CustomNonbondedForce · 751f9c1f
  peastman authored Jun 22, 2017
  
  751f9c1f
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
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
07 Jun, 2017 1 commit
- Created API for CustomCVForce · 74b4d450
  peastman authored Jun 07, 2017
  
  74b4d450
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 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
05 May, 2017 1 commit
- Fixed error in create3DNaturalSpline() · 222688d5
  peastman authored May 05, 2017
  
  222688d5
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
10 Feb, 2017 1 commit
- Fixed memory leaks when minimizer fails · df6bbb23
  peastman authored Feb 10, 2017
  
  df6bbb23
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
26 Jan, 2017 2 commits
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
24 Jan, 2017 1 commit
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f
06 Jan, 2017 1 commit
- Added more error checking to constraints · adb3cda7
  peastman authored Jan 05, 2017
  
  adb3cda7
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

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

27 Sep, 2016 1 commit
- CustomIntegrator checks for writing to an unknown variable · b44ff2fd
  Peter Eastman authored Sep 27, 2016
  
  b44ff2fd
26 Sep, 2016 1 commit
- CompoundIntegrator::stateChanged() calls through to component integrators · 222460ef
  peastman authored Sep 26, 2016
  
  222460ef
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
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
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
29 Jun, 2016 1 commit
- Added check for illegal particle index · de44acd9
  peastman authored Jun 29, 2016
  
  de44acd9
20 Jun, 2016 1 commit
- Fixed compilation errors on Windows · b518ad19
  peastman authored Jun 20, 2016
  
  b518ad19
25 May, 2016 1 commit
- Continuing to implement OpenCL version of GayBerneForce · f1ca1e6d
  Peter Eastman authored May 25, 2016
  
  f1ca1e6d
29 Apr, 2016 1 commit
- Finished reference implementation of GayBerneForce · 505824d6
  peastman authored Apr 29, 2016
  
  505824d6
22 Apr, 2016 1 commit
- Improved minimization with strict constraint tolerance · cce10705
  peastman authored Apr 22, 2016
  
  cce10705
21 Apr, 2016 2 commits
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
- Changed mechanism for setting barostat temperature · 50fe7be0
  Peter Eastman authored Apr 21, 2016
  
  50fe7be0
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1