Commits · 42e695c73c091e59307fddbf13fb65b720de2b24 · tsoc / openmm

18 Nov, 2016 2 commits

Updated tests, to compare to Gromacs · 42e695c7

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.

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
17 Mar, 2016 1 commit
- Renamed enums that caused Fortran compiler errors · 1647f1e9
  peastman authored Mar 17, 2016
  
  1647f1e9
16 Feb, 2016 1 commit
- Began writing reference implementation of Gay-Berne force · cd74b977
  peastman authored Feb 16, 2016
  
  cd74b977
11 Feb, 2016 1 commit
- Created API for Gay-Berne force · 7db6258a
  peastman authored Feb 11, 2016
  
  7db6258a
28 Jan, 2016 1 commit
- Marked usesPeriodicBoundaryConditions() as const · bda3552f
  peastman authored Jan 28, 2016
  
  bda3552f
15 Jan, 2016 1 commit
- Loading a checkpoint marks that positions have been set · 2f5bb780
  Peter Eastman authored Jan 14, 2016
  
  2f5bb780
23 Nov, 2015 1 commit
- Fixed bug in getState() when enforcing periodic boundary conditions · 6463111f
  peastman authored Nov 23, 2015
  
  6463111f
19 Nov, 2015 1 commit
- Deleted GBVIForce · 14e78600
  Peter Eastman authored Nov 19, 2015
  
  14e78600
04 Nov, 2015 2 commits
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
- Continuing to implement CompoundIntegrator · af95a534
  Peter Eastman authored Nov 04, 2015
  
  af95a534
03 Nov, 2015 1 commit
- Added Context::getParameters() · cf9795e8
  Peter Eastman authored Nov 02, 2015
  
  cf9795e8
01 Nov, 2015 1 commit
- getState enforcePeriodicBox with triclinic unit cells · 1a513a66
  Robert McGibbon authored Nov 01, 2015
  
  1a513a66
31 Oct, 2015 1 commit
- Validation of interaction groups now occurs during kernel initialization. · 1d7b9307
  John Chodera (MSKCC) authored Oct 31, 2015
  
  1d7b9307
29 Oct, 2015 1 commit
- Check for index validity when setting interaction groups · 38e6be18
  Robert McGibbon authored Oct 28, 2015
  
  38e6be18
23 Sep, 2015 1 commit
- Added error checking for illegal variable names · 213fbc03
  Peter Eastman authored Sep 23, 2015
  
  213fbc03
21 Sep, 2015 1 commit
- Fixed CustomExternalForce::usesPeriodicBoundaryConditions() · 9e1145ac
  peastman authored Sep 21, 2015
  
  9e1145ac
10 Sep, 2015 1 commit
- Created OPENMM_DEFAULT_PLATFORM environment variable · 3fa88060
  peastman authored Sep 10, 2015
  
  3fa88060
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
01 Sep, 2015 1 commit
- Created reference implementation of CustomCentroidBondForce · 56d95193
  peastman authored Sep 01, 2015
  
  56d95193
31 Aug, 2015 1 commit
- Created API for CustomCentroidBondForce · f1603534
  peastman authored Aug 31, 2015
  
  f1603534
29 Jul, 2015 1 commit
- Optimizations to custom integrator · c744444a
  peastman authored Jul 29, 2015
  
  c744444a
16 Jul, 2015 1 commit
- Began overhaul of CUDA CustomIntegrator in preparation for supporting flow control · 59c809c0
  peastman authored Jul 16, 2015
  
  59c809c0