Commits · 0827ad5063bc7e59d1f2526e714f0ac6c46d2d01 · tsoc / openmm

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
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
14 Apr, 2017 1 commit
- Use simpler form of harmonic torsion restraint that respects boundary conditions · 7b2086c0
  jchodera authored Apr 14, 2017
  
  7b2086c0
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
15 Mar, 2017 2 commits
- Add more warning to documentation · 6c571b43
  jchodera authored Mar 14, 2017
  
  6c571b43
- Change problematic example for CustomTorsionForce · 40974a96
  jchodera authored Mar 14, 2017
  
  40974a96
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
04 Jan, 2017 1 commit
- Support copy() and deepcopy() for TabulatedFunctions · 7c86e874
  peastman authored Jan 04, 2017
  
  7c86e874
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

18 Oct, 2016 1 commit
- Fix API docs · ef4e38b9
  John Chodera (MSKCC) authored Oct 17, 2016
  
  ef4e38b9
17 Oct, 2016 2 commits
- Update theory and API docs with correct dihedral range. · 8ae2ee1b
  jchodera authored Oct 17, 2016
  
  8ae2ee1b
- Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify... · 0a1895d3
  jchodera authored Oct 17, 2016
```
Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify units and domain of torsion
```
  0a1895d3
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