Commits · 25ce16644f9a55e2f74ffb8a92b34d5f3b38c651 · tsoc / openmm

15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
```
Modified cudaLoadCudaFloatArray() call
Minor optimizations
```
  25ce1664
26 Jan, 2011 1 commit
- Fix to chirla check kernel · dcf76e73
  Mark Friedrichs authored Jan 26, 2011
  
  dcf76e73
25 Jan, 2011 1 commit
- Fixed problem w/ setting of bond offsets · b089a3a1
  Mark Friedrichs authored Jan 25, 2011
  
  b089a3a1
20 Jan, 2011 1 commit
- Warp/non-warp calls were reversed in kCalculateAmoebaCudaKirkwood · 132a94bc
  Mark Friedrichs authored Jan 20, 2011
  
  132a94bc
07 Jan, 2011 1 commit
- Renamed OpenMMAmoeba,h to AmoebaOpenMM for consistency w/ other plugin · b90e80ff
  Mark Friedrichs authored Jan 07, 2011
  
  b90e80ff
05 Jan, 2011 1 commit
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
```
Added diagnostics for handling reorder of atoms
```
  4d763c4d
13 Dec, 2010 1 commit
- Debye constant was set for kcal/A units; updated to kJ/nm units · ce0cc4e0
  Mark Friedrichs authored Dec 13, 2010
```
Bug in Urey-Bradley force calculation fixed
```
  ce0cc4e0
18 Nov, 2010 1 commit
- Added checkChiral for chiral systems (Reference/Cuda) · 09fb3811
  Mark Friedrichs authored Nov 18, 2010
```
Added support for missing axis types (Cuda only)
Removed rotationMatrix
```
  09fb3811
10 Nov, 2010 1 commit
- Added Urey-Bradley term · 3405e1cb
  Mark Friedrichs authored Nov 10, 2010
  
  3405e1cb
26 Oct, 2010 1 commit
- Mods for wrapper code; added yAxis parameter to multipole force-field · 0cae89d3
  Mark Friedrichs authored Oct 26, 2010
  
  0cae89d3
13 Oct, 2010 1 commit
- Mods for Windows compile · 7752cbf1
  Mark Friedrichs authored Oct 13, 2010
```
Renamed files to be consistent w/ other file names
```
  7752cbf1
09 Oct, 2010 1 commit
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
06 Oct, 2010 2 commits
- Fix for direct PME · b20978e1
  Mark Friedrichs authored Oct 06, 2010
  
  b20978e1
- Mods for direct PME · a9054686
  Mark Friedrichs authored Oct 06, 2010
  
  a9054686
30 Sep, 2010 1 commit
- Reduced memory use · 3b45e509
  Peter Eastman authored Sep 30, 2010
  
  3b45e509
29 Sep, 2010 1 commit
- Cleanup for Windows compile · f224fe20
  Mark Friedrichs authored Sep 29, 2010
  
  f224fe20
28 Sep, 2010 1 commit
- Fixed PmeDirectElectrostatic energy · ad1b1ad1
  Mark Friedrichs authored Sep 28, 2010
  
  ad1b1ad1
27 Sep, 2010 1 commit
- Fixed scaling parameter bug · 1224ac17
  Mark Friedrichs authored Sep 27, 2010
  
  1224ac17
20 Sep, 2010 1 commit
- Reference TorsionTorsion and Reference/Cuda tests for TorsionTorsion · 8a57342c
  Mark Friedrichs authored Sep 20, 2010
  
  8a57342c
16 Sep, 2010 1 commit
- Continue PME · 1a3caae0
  Mark Friedrichs authored Sep 16, 2010
  
  1a3caae0
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 1 commit
- 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

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
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 1 commit
- Mods to quiet gcc (Ubuntu 4.3.3-5ubuntu4) · accc4ccd
  Mark Friedrichs authored Aug 04, 2010
  
  accc4ccd
29 Jul, 2010 1 commit
- Improved accuracy of OutOfPlaneBend force · 80d8311e
  Mark Friedrichs authored Jul 29, 2010
  
  80d8311e
28 Jul, 2010 1 commit
- Fixed compilation errors on Linux · e37555bb
  Peter Eastman authored Jul 28, 2010
  
  e37555bb