Commits · d0426ba9d6b04481f13945cc9f2b1f2eb51166ba · tsoc / openmm

20 Jun, 2012 1 commit

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d

Mark Friedrichs authored Jun 20, 2012

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

8eb6850d

15 Jun, 2012 1 commit
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
26 Apr, 2012 1 commit
- round() not recognized on Windows · ff7931dc
  Mark Friedrichs authored Apr 26, 2012
  
  ff7931dc
23 Apr, 2012 1 commit
- Added tapering function to AMOEBA vdw function; fixed issue w/ zeroing of vdw forces. · 4e480ff6
  Mark Friedrichs authored Apr 23, 2012
  
  4e480ff6
15 Apr, 2012 1 commit
- Bug fix for cases where box is not cubic · d407854c
  Mark Friedrichs authored Apr 15, 2012
  
  d407854c
11 Apr, 2012 1 commit
- Minor optimization · f5ccdb60
  Mark Friedrichs authored Apr 11, 2012
  
  f5ccdb60
05 Apr, 2012 1 commit
- successive over-relaxation factor changed from 0.70 to 0.55 (latest TINKER valueO · cda5830c
  Mark Friedrichs authored Apr 05, 2012
```
fixed problem w/ storage of PME induced dipoles
```
  cda5830c
02 Apr, 2012 1 commit
- Force grid(0,0,0) element to 0 · 084b5c97
  Mark Friedrichs authored Apr 02, 2012
  
  084b5c97
30 Mar, 2012 1 commit
- Sign flipped on energy term · c8764170
  Mark Friedrichs authored Mar 30, 2012
  
  c8764170
06 Mar, 2012 1 commit
- Always update data structs used by local forces · 980280cb
  Mark Friedrichs authored Mar 06, 2012
  
  980280cb
07 Feb, 2012 1 commit
- Removed debug code · de404267
  Mark Friedrichs authored Feb 07, 2012
  
  de404267
27 Jan, 2012 1 commit
- Renamed math functions in Cuda kernels to single-precision equivalent [cos() -> cosf()] · 470c9b7f
  Mark Friedrichs authored Jan 27, 2012
  
  470c9b7f
06 Jan, 2012 1 commit
- Replaced exit() with exceptions · 36f6f9e6
  Mark Friedrichs authored Jan 06, 2012
  
  36f6f9e6
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
16 Nov, 2011 1 commit
- Max number of torsion-torsion grids increased to 12 · df76e34d
  Mark Friedrichs authored Nov 16, 2011
  
  df76e34d
05 Nov, 2011 2 commits
- Removed unused accessors · e7c3e2af
  Mark Friedrichs authored Nov 05, 2011
  
  e7c3e2af
- Remove commented out declarations · a3bbd5aa
  Mark Friedrichs authored Nov 05, 2011
  
  a3bbd5aa
03 Nov, 2011 1 commit
- Added volatile keywords to work correctly with CUDA 4.1 · ad2d5c0a
  Peter Eastman authored Nov 03, 2011
  
  ad2d5c0a
03 Oct, 2011 1 commit
- Turn off diagnostics · cff89c54
  Mark Friedrichs authored Oct 03, 2011
  
  cff89c54
30 Sep, 2011 1 commit
- Replaced calculation of Born radii using OBC algorithm w/ Grycuk algorithm · 25058a77
  Mark Friedrichs authored Sep 30, 2011
```
TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 
```
  25058a77
20 Sep, 2011 1 commit
- Added comments · 2c9eed9c
  Mark Friedrichs authored Sep 20, 2011
  
  2c9eed9c
27 Jul, 2011 2 commits
- Modified thread counts that were causing failures on lower end boards · 8ab02ff2
  Mark Friedrichs authored Jul 27, 2011
  
  8ab02ff2
- No substantive changes -- cleanup · 06089c9a
  Mark Friedrichs authored Jul 27, 2011
  
  06089c9a
22 Jul, 2011 1 commit
- Windows compiler did not like the following: std::max(std::max(gridSize.x,... · ee93de5b
  Mark Friedrichs authored Jul 22, 2011
```
Windows compiler did not like the following: std::max(std::max(gridSize.x, gridSize.y), gridSize.z);
```
  ee93de5b
14 Jul, 2011 1 commit
- maxTorqueBufferIndex was off by 1; affected small systems · b6790d94
  Mark Friedrichs authored Jul 14, 2011
  
  b6790d94
12 Jul, 2011 1 commit
- Removed CalcAmoebaForcesAndEnergyKernel and kClearBornSum · e7f2cc29
  Mark Friedrichs authored Jul 12, 2011
  
  e7f2cc29
07 Jul, 2011 1 commit
- Fix for initialization of BornSum array · 0ab00340
  Mark Friedrichs authored Jul 07, 2011
  
  0ab00340
01 Jul, 2011 1 commit

Removed amoebaGpu.psWorkUnit stream · 548efdfb

Mark Friedrichs authored Jul 01, 2011

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

548efdfb

28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
10 Jun, 2011 1 commit
- Bug fix for MI calculation · f01dc8d9
  Mark Friedrichs authored Jun 10, 2011
  
  f01dc8d9
22 Apr, 2011 1 commit
- Removed padding to eliminate shared bank conflicts · 648d38d9
  Mark Friedrichs authored Apr 22, 2011
  
  648d38d9
21 Apr, 2011 1 commit
- Modified thread count for several kernels · b54d7c63
  Mark Friedrichs authored Apr 21, 2011
  
  b54d7c63
20 Apr, 2011 1 commit
- Direct space optimizations · 8a331fb9
  Mark Friedrichs authored Apr 20, 2011
  
  8a331fb9
13 Apr, 2011 2 commits
- Minor optimizations · af4d503a
  Mark Friedrichs authored Apr 13, 2011
  
  af4d503a
- Remove __mul24 calls · d4559528
  Mark Friedrichs authored Apr 13, 2011
  
  d4559528
08 Apr, 2011 4 commits
- Debug guard around call to kReduceForces · 64b67556
  Mark Friedrichs authored Apr 08, 2011
  
  64b67556
- Added cudaMemcpy for initialization of induced dipoles · be73754b
  Mark Friedrichs authored Apr 08, 2011
  
  be73754b
- Removal of several arrays no longer needed · 6bad9d44
  Mark Friedrichs authored Apr 08, 2011
  
  6bad9d44
- Added support for polarization type='direct' option · b1dc92cc
  Mark Friedrichs authored Apr 08, 2011
```
WCA force now written directly to cuda.force4 array
```
  b1dc92cc