Commits · fa0886967765f3bdee38b2c08ddb246a6af4d0fa · tsoc / openmm

22 Sep, 2010 1 commit
- Fixed lots of bugs in AMOEBA PME reciprocal space calculation · fa088696
  Peter Eastman authored Sep 22, 2010
  
  fa088696
20 Sep, 2010 1 commit
- Reference TorsionTorsion and Reference/Cuda tests for TorsionTorsion · 8a57342c
  Mark Friedrichs authored Sep 20, 2010
  
  8a57342c
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 3 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
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 2 commits
- Wrote routines for PME reciprocal space part of the induced dipole calculation · 564fe013
  Peter Eastman authored Sep 10, 2010
  
  564fe013
- Bug fixes to PME reciprocal space calculation · 68fd08c3
  Peter Eastman authored Sep 10, 2010
  
  68fd08c3
09 Sep, 2010 1 commit
- Continuing implementation of PME reciprocal space calculation · cf99c386
  Peter Eastman authored Sep 09, 2010
  
  cf99c386
08 Sep, 2010 2 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
07 Sep, 2010 1 commit
- Continuing implementation of PME reciprocal space calculation · 49173b75
  Peter Eastman authored Sep 07, 2010
  
  49173b75
03 Sep, 2010 2 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
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

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

13 Aug, 2010 1 commit

Fixed memory bug in torque/force mapping; · 0c4f73d7

Mark Friedrichs authored Aug 13, 2010

An exception is now thrown if the multipole axis type is not Bisector or Z-then-X
Redid velocity initialization in test code

0c4f73d7

12 Aug, 2010 2 commits
- Removed sigma4/epsilon4 from Vdw to make consistent w/ latest version of Tinker · 767ea1bd
  Mark Friedrichs authored Aug 12, 2010
  
  767ea1bd
- Moved diagnostic check for nans · d8c88e74
  Mark Friedrichs authored Aug 12, 2010
  
  d8c88e74
11 Aug, 2010 2 commits
- Increased block sizes on Fermi · c4008bb2
  Peter Eastman authored Aug 11, 2010
  
  c4008bb2
- Increased block sizes on Fermi · 2bce659f
  Peter Eastman authored Aug 11, 2010
  
  2bce659f
09 Aug, 2010 4 commits
- More AMOEBA optimizations · 62e80df4
  Peter Eastman authored Aug 09, 2010
  
  62e80df4
- Fixed compilation error · e225905a
  Peter Eastman authored Aug 09, 2010
  
  e225905a
- Optimizations to KirkwoodEDiff kernel · f11d445b
  Peter Eastman authored Aug 09, 2010
  
  f11d445b
- Optimizations to Kirkwood kernel · 21ab511a
  Peter Eastman authored Aug 09, 2010
  
  21ab511a
06 Aug, 2010 2 commits
- Fixed problem w/ cavity force · a80b8a02
  Mark Friedrichs authored Aug 06, 2010
  
  a80b8a02
- sharedMemoryPerBlock now obtained from gpuContext · eb2c0d30
  Mark Friedrichs authored Aug 06, 2010
  
  eb2c0d30
05 Aug, 2010 2 commits
- sharedMemoryPerBlock was not set correctly for 480 · e69c8c66
  Mark Friedrichs authored Aug 05, 2010
  
  e69c8c66
- Cleanup of AmoebaTinkerParameterFile · ac8cb97f
  Mark Friedrichs authored Aug 05, 2010
  
  ac8cb97f
04 Aug, 2010 2 commits
- Mods to quiet gcc (Ubuntu 4.3.3-5ubuntu4) · accc4ccd
  Mark Friedrichs authored Aug 04, 2010
  
  accc4ccd
- Fixed errors running on compute 1.1 devices · 0aca702a
  Peter Eastman authored Aug 04, 2010
  
  0aca702a
31 Jul, 2010 1 commit
- Optimizations to Amoeba electrostatics kernel · 354f7b67
  Peter Eastman authored Jul 31, 2010
  
  354f7b67
30 Jul, 2010 1 commit
- Further optimizations · c2361935
  Peter Eastman authored Jul 30, 2010
  
  c2361935
29 Jul, 2010 2 commits
- Further optimizations · 72bd8a83
  Peter Eastman authored Jul 29, 2010
  
  72bd8a83
- Improved accuracy of OutOfPlaneBend force · 80d8311e
  Mark Friedrichs authored Jul 29, 2010
  
  80d8311e