Commits · eeb3e32c8b4629929948988e92828791f2be8444 · tsoc / openmm

15 Jul, 2011 2 commits
- Upgraded to newer version of cl.hpp · eeb3e32c
  Peter Eastman authored Jul 15, 2011
  
  eeb3e32c
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
14 Jul, 2011 2 commits
- Minor mod for torsion-torsion · 98771719
  Mark Friedrichs authored Jul 14, 2011
  
  98771719
- maxTorqueBufferIndex was off by 1; affected small systems · b6790d94
  Mark Friedrichs authored Jul 14, 2011
  
  b6790d94
12 Jul, 2011 2 commits
- Removed CalcAmoebaForcesAndEnergyKernel and kClearBornSum · e7f2cc29
  Mark Friedrichs authored Jul 12, 2011
  
  e7f2cc29
- Adding back in CalcAmoebaForcesAndEnergyKernel · ec8774a0
  Mark Friedrichs authored Jul 12, 2011
  
  ec8774a0
08 Jul, 2011 5 commits
- Updated version number to 3.1 · 5705b8db
  Peter Eastman authored Jul 08, 2011
  
  5705b8db
- Fix for overwriting of CudaCalcForcesAndEnergyKernel w/ AmoebaCalcForcesAndEnergyKernel · e2f90027
  Mark Friedrichs authored Jul 08, 2011
  
  e2f90027
- Fix for corrupted files · 3dafb4c3
  Mark Friedrichs authored Jul 08, 2011
  
  3dafb4c3
- Update for getState() · bb42a5dd
  Mark Friedrichs authored Jul 08, 2011
  
  bb42a5dd
- Mods to allow CudaAmoeba units tests to run w/o setting plugin directory · aff7f7bd
  Mark Friedrichs authored Jul 08, 2011
  
  aff7f7bd
07 Jul, 2011 4 commits
- Switched back to always using the bundled cl.hpp, since the previous code... · f9d0115f
  Peter Eastman authored Jul 07, 2011
```
Switched back to always using the bundled cl.hpp, since the previous code didn't work on some OpenCL implementations
```
  f9d0115f
- Added lots of test cases for multi-GPU computation · aea33abb
  Peter Eastman authored Jul 07, 2011
  
  aea33abb
- Optimized CCMA · d98bd6b0
  Peter Eastman authored Jul 07, 2011
  
  d98bd6b0
- Fix for initialization of BornSum array · 0ab00340
  Mark Friedrichs authored Jul 07, 2011
  
  0ab00340
06 Jul, 2011 4 commits
- GBVIForce::BornRadiusScalingMethod -> BornRadiusScalingMethod · c2c1e51d
  Mark Friedrichs authored Jul 06, 2011
  
  c2c1e51d
- Mods for return of max Born radius · 3e7433c7
  Mark Friedrichs authored Jul 06, 2011
  
  3e7433c7
- Mods for GBVIForce interface methods to switching function for Born radii calculation · c73587b9
  Mark Friedrichs authored Jul 06, 2011
  
  c73587b9
- Fixed documentation for GBVIForce · 881d5570
  Mark Friedrichs authored Jul 06, 2011
  
  881d5570
05 Jul, 2011 3 commits
- Added missing include file · 4cd1446f
  Mark Friedrichs authored Jul 05, 2011
  
  4cd1446f
- Fixed error when using Nvidia GPU on Apple's OpenCL · ac6ab5b7
  Peter Eastman authored Jul 05, 2011
  
  ac6ab5b7
- Implemented faster version of charge spreading on GPUs that support 64 bit atomics · ec3ee586
  Peter Eastman authored Jul 05, 2011
  
  ec3ee586
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

29 Jun, 2011 1 commit
- Give a proper error message if the user tries to create a context with no particles · cd93e5e0
  Peter Eastman authored Jun 29, 2011
  
  cd93e5e0
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
27 Jun, 2011 1 commit
- Added Integrator::stateChanged() · 44bfd168
  Peter Eastman authored Jun 27, 2011
  
  44bfd168
24 Jun, 2011 3 commits
- Added missing Born radii switching derivative · c1bdee13
  Mark Friedrichs authored Jun 24, 2011
  
  c1bdee13
- Added test for GBVIForce w/ Born radii switching · 643ea90e
  Mark Friedrichs authored Jun 24, 2011
  
  643ea90e
- Added Born radii switching for GBVI · 6c15e603
  Mark Friedrichs authored Jun 24, 2011
  
  6c15e603
17 Jun, 2011 10 commits
- Continuing reference implementation of RPMD · 47e03b07
  Peter Eastman authored Jun 17, 2011
  
  47e03b07
- Added the enforcePeriodicBox flag to the C and Fortran wrappers · 2b1b486c
  Peter Eastman authored Jun 17, 2011
  
  2b1b486c
- Added the enforcePeriodicBox flag to the Python wrapper · 9f700f0d
  Peter Eastman authored Jun 17, 2011
  
  9f700f0d
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5
- Update to files corrupted in r2814 · 8ca6650f
  Mark Friedrichs authored Jun 17, 2011
  
  8ca6650f
- Update to files corrupted in r2814 · 150134f3
  Mark Friedrichs authored Jun 17, 2011
  
  150134f3
- Update to files corrupted in r2814 · 9c4717f1
  Mark Friedrichs authored Jun 17, 2011
  
  9c4717f1
- Update to files corruptedd in r2814 · d2365200
  Mark Friedrichs authored Jun 17, 2011
  
  d2365200
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
13 Jun, 2011 1 commit
- Fixed bug where angles at 180 degrees would sometimes produce nans · 38839771
  Peter Eastman authored Jun 13, 2011
  
  38839771