Commits · b089a3a1fe57db34543a4204269532a8cc74ead8 · tsoc / openmm

25 Jan, 2011 1 commit
- Fixed problem w/ setting of bond offsets · b089a3a1
  Mark Friedrichs authored Jan 25, 2011
  
  b089a3a1
21 Jan, 2011 1 commit
- Fix for torsion torsion initialization · 475f52cb
  Mark Friedrichs authored Jan 21, 2011
  
  475f52cb
20 Jan, 2011 1 commit
- Warp/non-warp calls were reversed in kCalculateAmoebaCudaKirkwood · 132a94bc
  Mark Friedrichs authored Jan 20, 2011
  
  132a94bc
18 Jan, 2011 1 commit
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
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 2 commits
- Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be... · 4c87fcab
  Mark Friedrichs authored Jan 05, 2011
```
Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be consistent w/ outlay other plugins, ...
```
  4c87fcab
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
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Added diagnostics for handling reorder of atoms
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  4d763c4d
14 Dec, 2010 1 commit
- Added missing N2ByWarp calls · bacc1eff
  Mark Friedrichs authored Dec 14, 2010
  
  bacc1eff
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
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Bug in Urey-Bradley force calculation fixed
```
  ce0cc4e0
10 Dec, 2010 1 commit
- Fixed bug in Vdw w/o cutoffs if bOutputBufferPerWarp is set · 1b5ee8f9
  Mark Friedrichs authored Dec 10, 2010
  
  1b5ee8f9
19 Nov, 2010 1 commit
- Decouple multipole & vdw cutoff · 0d78f22f
  Mark Friedrichs authored Nov 19, 2010
  
  0d78f22f
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 2 commits
- Mods to reduce calculation of ixns within blocks for Vdw · 50a15fb0
  Mark Friedrichs authored Oct 13, 2010
  
  50a15fb0
- Mods for Windows compile · 7752cbf1
  Mark Friedrichs authored Oct 13, 2010
```
Renamed files to be consistent w/ other file names
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  7752cbf1
09 Oct, 2010 1 commit
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 3 commits
- Optimizations to PME · 408469c3
  Peter Eastman authored Oct 07, 2010
  
  408469c3
- Optimizations to PME · 35c974f6
  Peter Eastman authored Oct 07, 2010
  
  35c974f6
- Optimizations to PME direct space computation · 92a338cf
  Peter Eastman authored Oct 07, 2010
  
  92a338cf
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
04 Oct, 2010 2 commits
- Eliminated redundant computation of fixed multipole PME · a60e9cf1
  Peter Eastman authored Oct 04, 2010
  
  a60e9cf1
- Optimizations to PME · 773dd0f0
  Peter Eastman authored Oct 04, 2010
  
  773dd0f0
01 Oct, 2010 2 commits
- Created CudaForceInfo subclasses for all the Amoeba forces · 95f1884c
  Peter Eastman authored Oct 01, 2010
  
  95f1884c
- PME mods · 6b0ad778
  Mark Friedrichs authored Oct 01, 2010
  
  6b0ad778
30 Sep, 2010 1 commit
- Reduced memory use · 3b45e509
  Peter Eastman authored Sep 30, 2010
  
  3b45e509
29 Sep, 2010 2 commits
- Cleanup for Windows compile · f224fe20
  Mark Friedrichs authored Sep 29, 2010
  
  f224fe20
- Removed unnecessary clearing array · 73b55e33
  Peter Eastman authored Sep 29, 2010
  
  73b55e33
28 Sep, 2010 2 commits
- Fixing bugs in AMOEBA PME reciprocal space calculation · 5698a1fc
  Peter Eastman authored Sep 28, 2010
  
  5698a1fc
- Fixed PmeDirectElectrostatic energy · ad1b1ad1
  Mark Friedrichs authored Sep 28, 2010
  
  ad1b1ad1
27 Sep, 2010 2 commits
- Fixed scaling parameter bug · 1224ac17
  Mark Friedrichs authored Sep 27, 2010
  
  1224ac17
- Fixing bugs in AMOEBA PME reciprocal space calculation · 2a03c44f
  Peter Eastman authored Sep 27, 2010
  
  2a03c44f
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 1 commit
- Continue PME · 42d5b80a
  Mark Friedrichs authored Sep 14, 2010
  
  42d5b80a