Commits · 2584685c6ae87498dd4237df23c615e6ba349b5e · tsoc / openmm

17 Sep, 2010 1 commit
- Amoeba Reference tests · 2584685c
  Mark Friedrichs authored Sep 17, 2010
  
  2584685c
16 Sep, 2010 2 commits
- Turn off debug · a535f996
  Mark Friedrichs authored Sep 16, 2010
  
  a535f996
- Continue PME · 1a3caae0
  Mark Friedrichs authored Sep 16, 2010
  
  1a3caae0
15 Sep, 2010 2 commits
- Added debugging code · e3196201
  Mark Friedrichs authored Sep 15, 2010
  
  e3196201
- Bug fixes to PME reciprocal space calculation · 227aa72a
  Peter Eastman authored Sep 15, 2010
  
  227aa72a
14 Sep, 2010 4 commits
- Continue PME · 42d5b80a
  Mark Friedrichs authored Sep 14, 2010
  
  42d5b80a
- Correctly record fields from PME · 770f7abc
  Peter Eastman authored Sep 14, 2010
  
  770f7abc
- Fixed error in launch bounds · bd4fb844
  Peter Eastman authored Sep 14, 2010
  
  bd4fb844
- Setting update frequency to 0 disables MonteCarloBarostat · 7f367d00
  Peter Eastman authored Sep 14, 2010
  
  7f367d00
13 Sep, 2010 2 commits
- Direct space PME · 2ef05285
  Mark Friedrichs authored Sep 13, 2010
  
  2ef05285
- AmoebaCudaPmeMutualInducedField · c22f00cf
  Mark Friedrichs authored Sep 13, 2010
  
  c22f00cf
10 Sep, 2010 5 commits
- Minor optimizations to PME · 3763b76b
  Peter Eastman authored Sep 10, 2010
  
  3763b76b
- Wrote routines for PME reciprocal space part of the induced dipole calculation · 564fe013
  Peter Eastman authored Sep 10, 2010
  
  564fe013
- Added AmoebaReferenceOutOfPlaneBend · 0b604f5f
  Mark Friedrichs authored Sep 10, 2010
  
  0b604f5f
- Bug fixes to PME reciprocal space calculation · 68fd08c3
  Peter Eastman authored Sep 10, 2010
  
  68fd08c3
- ReferenceAmoebaStretchBendForce · b1712e10
  Mark Friedrichs authored Sep 10, 2010
  
  b1712e10
09 Sep, 2010 1 commit
- Continuing implementation of PME reciprocal space calculation · cf99c386
  Peter Eastman authored Sep 09, 2010
  
  cf99c386
08 Sep, 2010 5 commits
- Continuing implementation of PME reciprocal space calculation · 7b3072df
  Peter Eastman authored Sep 08, 2010
  
  7b3072df
- Continuing implementation of PME reciprocal space calculation · ddf4e3b4
  Peter Eastman authored Sep 08, 2010
  
  ddf4e3b4
- AmoebaReferencePiTorsionForce and ReferenceAmoebaTorsionForce · d91ae250
  Mark Friedrichs authored Sep 08, 2010
  
  d91ae250
- Code for AmoebaReferenceHarmonicInPlaneAngleForce · 967968ad
  Mark Friedrichs authored Sep 08, 2010
  
  967968ad
- Initial Amnoeba reference code · 4868314a
  Mark Friedrichs authored Sep 08, 2010
  
  4868314a
07 Sep, 2010 1 commit
- Continuing implementation of PME reciprocal space calculation · 49173b75
  Peter Eastman authored Sep 07, 2010
  
  49173b75
03 Sep, 2010 4 commits
- Beginning to implement PME reciprocal space calculation · fb62fecb
  Peter Eastman authored Sep 03, 2010
  
  fb62fecb
- PME real space and self terms for fixed E-field · cf335495
  Mark Friedrichs authored Sep 03, 2010
  
  cf335495
- Simplified PME code, eliminating an unnecessary kernel. · acb46362
  Peter Eastman authored Sep 03, 2010
  
  acb46362
- Fixed bug on OS X where CMake variables did not get initialized correctly · dae88c48
  Peter Eastman authored Sep 03, 2010
  
  dae88c48
02 Sep, 2010 1 commit
- Fixed a bug that caused a crash on Fermi. · 42cbcb89
  Peter Eastman authored Sep 02, 2010
  
  42cbcb89
01 Sep, 2010 1 commit
- Cuda platform was updating velocities incorrectly on the first time step · 9f4bd981
  Peter Eastman authored Sep 01, 2010
  
  9f4bd981
31 Aug, 2010 1 commit
- Use double precision when available to increase integration accuracy · 7c1846a8
  Peter Eastman authored Aug 31, 2010
  
  7c1846a8
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
27 Aug, 2010 1 commit

Initial RealSpaceEwald code for AmoebaMultipoleForce · 3bcfe998

Mark Friedrichs authored Aug 27, 2010

Removal SASA code
Versioning introduced in AmoebaTinkerParameterFile
Decomposition of PME forces included in prm files

3bcfe998

26 Aug, 2010 1 commit
- Removed some debugging code that accidentally got left in · f981842a
  Peter Eastman authored Aug 26, 2010
  
  f981842a
25 Aug, 2010 1 commit
- Allow the neighbor list arrays to grow if the initial sizes are too small · a5e4de14
  Peter Eastman authored Aug 25, 2010
  
  a5e4de14
24 Aug, 2010 1 commit

Removed SASAForce -- not currently used · d3f0d1f7

Mark Friedrichs authored Aug 24, 2010

Added checks for nonbonded methods
Removed unused functionality from GK force
Moved non-accessor methods from Force classes to ForceImpl classes

d3f0d1f7

23 Aug, 2010 1 commit
- Finished changes to reduce memory use for large systems · 839f9a81
  Peter Eastman authored Aug 23, 2010
  
  839f9a81
20 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · a8fe9cea
  Peter Eastman authored Aug 20, 2010
  
  a8fe9cea
19 Aug, 2010 2 commits
- Fixed a bug in identifying molecule groups · b0d2357c
  Peter Eastman authored Aug 19, 2010
  
  b0d2357c
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
18 Aug, 2010 1 commit
- Allow setting of initial temeperature from command line · 0f8da117
  Mark Friedrichs authored Aug 18, 2010
  
  0f8da117