Commits · 0fe5c9058d715c305af009d67aeb2f2014d620f4 · tsoc / openmm

11 Feb, 2011 1 commit

PME fixes · 0fe5c905

Mark Friedrichs authored Feb 11, 2011

Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata

0fe5c905

26 Jan, 2011 3 commits
- Signs on torque for ZBisect inverted · e772c611
  Mark Friedrichs authored Jan 26, 2011
  
  e772c611
- Sign reversed on WcaDispersionForce forces; removed logging from MultipoleForce · 80a1d9e0
  Mark Friedrichs authored Jan 26, 2011
  
  80a1d9e0
- Fix to chirla check kernel · dcf76e73
  Mark Friedrichs authored Jan 26, 2011
  
  dcf76e73
25 Jan, 2011 2 commits
- Fixed problem w/ setting of bond offsets · b089a3a1
  Mark Friedrichs authored Jan 25, 2011
  
  b089a3a1
- Sign on torques was reversed for z-then-x · a82b4e4a
  Mark Friedrichs authored Jan 25, 2011
  
  a82b4e4a
21 Jan, 2011 1 commit
- Fix for torsion torsion initialization · 475f52cb
  Mark Friedrichs authored Jan 21, 2011
  
  475f52cb
20 Jan, 2011 2 commits
- Mods to output of forces · 0d1d98ce
  Mark Friedrichs authored Jan 20, 2011
  
  0d1d98ce
- 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
```
Added diagnostics for handling reorder of atoms
```
  4d763c4d
04 Jan, 2011 1 commit
- Updated Amoeba plugin based on refactoring of reference platform · 93900ab2
  Peter Eastman authored Jan 04, 2011
  
  93900ab2
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
```
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
02 Dec, 2010 1 commit
- Added torque mapping code (untested) · 72a8bb80
  Mark Friedrichs authored Dec 02, 2010
  
  72a8bb80
20 Nov, 2010 1 commit
- Adding z-bisect, 3-fold and z-only · 8b005aac
  Mark Friedrichs authored Nov 20, 2010
  
  8b005aac
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 3 commits
- Mods for Urey-Bradley · cbfff447
  Mark Friedrichs authored Nov 10, 2010
  
  cbfff447
- Reference code for Urey-Bradley · d1b954c7
  Mark Friedrichs authored Nov 10, 2010
  
  d1b954c7
- 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
18 Oct, 2010 1 commit
- Code to map torques onto forces · a33839b0
  Mark Friedrichs authored Oct 18, 2010
  
  a33839b0
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
```
  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 2 commits
- Reduced memory use · 3b45e509
  Peter Eastman authored Sep 30, 2010
  
  3b45e509
- Edited electrostatic calculation in AmoebaReferenceMultipoleForce · 2136b00f
  Mark Friedrichs authored Sep 30, 2010
  
  2136b00f