Commits · f061235066590beb8373cc7e3a0133b0cecc9605 · tsoc / openmm

22 Jul, 2012 1 commit

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering;... · f0612350

Mark Friedrichs authored Jul 22, 2012

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering; non-default AmoebaVdw rules for calculating combinded epsilon 
value changed to agree w/ TINKER

f0612350

20 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: starting on AmoebaMultipoleForce · d0426ba9
  Peter Eastman authored Jul 20, 2012
  
  d0426ba9
12 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: AmoebaVdwForce · a99a2d0e
  Peter Eastman authored Jul 12, 2012
  
  a99a2d0e
11 Jul, 2012 1 commit

Continuing converting AMOEBA to the new CUDA platform:... · edbe6a87

Peter Eastman authored Jul 11, 2012

Continuing converting AMOEBA to the new CUDA platform: AmoebaOutOfPlaneBendForce, AmoebaStretchBendForce, AmoebaTorsionTorsionForce

edbe6a87

10 Jul, 2012 1 commit

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce,... · f5980599

Peter Eastman authored Jul 10, 2012

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce, AmoebaHarmonicAngleForce, AmoebaHarmonicInPlaneAngleForce, AmoebaPiTorsionForce

f5980599

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 2 commits
- Turn off logging · 03cc3523
  Mark Friedrichs authored Jun 15, 2012
  
  03cc3523
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
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
26 Mar, 2012 1 commit
- An attempt at making references between plugins get resolved correctly on OS X · ca9cf05f
  Peter Eastman authored Mar 26, 2012
  
  ca9cf05f
14 Mar, 2012 1 commit
- Added missing return values · e62a6de6
  Peter Eastman authored Mar 14, 2012
  
  e62a6de6
06 Mar, 2012 1 commit
- Always update data structs used by local forces · 980280cb
  Mark Friedrichs authored Mar 06, 2012
  
  980280cb
22 Feb, 2012 1 commit
- Set default tolerance for mutual induced dipoles to 1.0e-2 -- the value recommended by Jay · 91eeb088
  Mark Friedrichs authored Feb 22, 2012
  
  91eeb088
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
07 Feb, 2012 1 commit
- Removed debug code · de404267
  Mark Friedrichs authored Feb 07, 2012
  
  de404267
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
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
26 Jan, 2012 1 commit
- Tony's changes to error handling in the CUDA platform so it throws exceptions... · 55081e21
  Peter Eastman authored Jan 26, 2012
```
Tony's changes to error handling in the CUDA platform so it throws exceptions instead of calling exit()
```
  55081e21
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
18 Nov, 2011 1 commit
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
17 Nov, 2011 1 commit

Check if aewald has been set; if not, then call... · 085a43be

Mark Friedrichs authored Nov 17, 2011

Check if aewald has been set; if not, then call NonbondedForceImpl::calcPMEParameters() to set aewald and grid dimensions

085a43be

16 Nov, 2011 3 commits
- Fix for initialization · 1a21cf08
  Mark Friedrichs authored Nov 16, 2011
  
  1a21cf08
- Added missing initializations · bdf9d9d1
  Mark Friedrichs authored Nov 16, 2011
  
  bdf9d9d1
- Max number of torsion-torsion grids increased to 12 · df76e34d
  Mark Friedrichs authored Nov 16, 2011
  
  df76e34d
12 Nov, 2011 1 commit
- Fix for Amoeba test cases not compiling in debug mode · dcd9f1ce
  Mark Friedrichs authored Nov 12, 2011
  
  dcd9f1ce
05 Nov, 2011 4 commits
- Removed unused accessor calls · b54f589b
  Mark Friedrichs authored Nov 05, 2011
  
  b54f589b
- Removed unused accessors · e7c3e2af
  Mark Friedrichs authored Nov 05, 2011
  
  e7c3e2af
- Remove commented out declarations · a3bbd5aa
  Mark Friedrichs authored Nov 05, 2011
  
  a3bbd5aa
- Removed unused accessors; set missing initializations in AmoebaVdwForce · 0a55d72f
  Mark Friedrichs authored Nov 05, 2011
  
  0a55d72f
03 Nov, 2011 1 commit
- Added volatile keywords to work correctly with CUDA 4.1 · ad2d5c0a
  Peter Eastman authored Nov 03, 2011
  
  ad2d5c0a
06 Oct, 2011 1 commit
- Added a missing #include that caused compilation to fail · b475e127
  Peter Eastman authored Oct 06, 2011
  
  b475e127