Commits · b1dc92cc53139e5aaa415d980001de8e3fc93ca4 · tsoc / openmm

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08 Apr, 2011 1 commit
- Added support for polarization type='direct' option · b1dc92cc
  Mark Friedrichs authored Apr 08, 2011
```
WCA force now written directly to cuda.force4 array
```
  b1dc92cc
07 Apr, 2011 4 commits
- Torques now mapped to forces only once per force calculation · 1aff5bcb
  Mark Friedrichs authored Apr 07, 2011
  
  1aff5bcb
- Added loop over particles for torque mapping · 101f206d
  Mark Friedrichs authored Apr 07, 2011
  
  101f206d
- Fix for isolated ions · 41abd9fb
  Mark Friedrichs authored Apr 07, 2011
  
  41abd9fb
- Removal of limitation for 'long-range in sequence' covalent bonds · 761d7e17
  Mark Friedrichs authored Apr 07, 2011
```
Reduced memory footprint
```
  761d7e17
31 Mar, 2011 3 commits
- Modify thread setting kCalculateAmoebaCudaMutualInducedField and kCalculateAmoebaCudaFixedEField · c4dae219
  Mark Friedrichs authored Mar 31, 2011
```
Add logging guards 
```
  c4dae219
- Removed logging output · e0741f7b
  Mark Friedrichs authored Mar 31, 2011
  
  e0741f7b
- Added #ifdef guard around output log · a2dc3e23
  Mark Friedrichs authored Mar 31, 2011
  
  a2dc3e23
30 Mar, 2011 1 commit
- Added message regarding issue w/ disulfide bonds · 1bdd330d
  Mark Friedrichs authored Mar 30, 2011
  
  1bdd330d
29 Mar, 2011 1 commit
- Turn off debugging code · 09ae36bd
  Mark Friedrichs authored Mar 29, 2011
  
  09ae36bd
27 Mar, 2011 2 commits
- Temp fix for Vdw w/ cutoff · 8d3d9af0
  Mark Friedrichs authored Mar 27, 2011
  
  8d3d9af0
- Remove nonbondElectrostaticThreadsPerBlock, energyOutputBuffers · dd218599
  Mark Friedrichs authored Mar 27, 2011
```
Set nonbondThreadsPerBlock to gpu->sim.nonbond_threads_per_block
```
  dd218599
25 Mar, 2011 1 commit

Fix for particles w/o multipole axis (e.g. ions) · 9298d000

Mark Friedrichs authored Mar 25, 2011

-This line, and th -se below, will be ignored--

M    amoebaCudaGpu.cpp
M    kCalculateAmoebaCudaMapTorques.cu
M    kCalculateAmoebaCudaRotateFrame.cu

9298d000

16 Feb, 2011 2 commits
- Refinement of Out-of-plane-bend angle calculation · bfb36258
  Mark Friedrichs authored Feb 16, 2011
  
  bfb36258
- OutOfPlaneBend force fix · b77ab693
  Mark Friedrichs authored Feb 16, 2011
  
  b77ab693
15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
```
Modified cudaLoadCudaFloatArray() call
Minor optimizations
```
  25ce1664
11 Feb, 2011 2 commits
- Fix for PME energy · 45cc7932
  Mark Friedrichs authored Feb 11, 2011
  
  45cc7932
- PME fixes · 0fe5c905
  Mark Friedrichs authored Feb 11, 2011
```
Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata
```
  0fe5c905
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
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 1 commit
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
```
Added diagnostics for handling reorder of atoms
```
  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
```
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
```
  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