Commits · 2a313e48854d8e6522506dc629d2873e38c1afda · tsoc / openmm

20 Jul, 2010 1 commit
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
07 Jul, 2010 1 commit
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
01 Jul, 2010 1 commit
- Fixed a bus error caused by trying to clean up things that were never initialized · dbd2927c
  Peter Eastman authored Jul 01, 2010
  
  dbd2927c
29 Jun, 2010 1 commit
- Added static to __device__ declarations to allow compilation w/ CUDA 3.1 · 2833fb44
  Mark Friedrichs authored Jun 29, 2010
  
  2833fb44
21 Jun, 2010 3 commits
- Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside... · 7bf52862
  Peter Eastman authored Jun 21, 2010
```
Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box
```
  7bf52862
- Bug fix · 870fff2a
  Peter Eastman authored Jun 21, 2010
  
  870fff2a
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
16 Jun, 2010 1 commit
- Modified the algorithm for adjusting the step size of MonteCarloBarostat (see bug 1213) · 41fa177a
  Peter Eastman authored Jun 16, 2010
  
  41fa177a
12 Jun, 2010 1 commit
- Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that... · edafaced
  John Chodera authored Jun 12, 2010
```
Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that occurs in tests.  Tests now pass.
```
  edafaced
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 1 commit
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
07 Jun, 2010 1 commit
- Fixed compilation error on Windows · 803af89b
  Peter Eastman authored Jun 07, 2010
  
  803af89b
04 Jun, 2010 1 commit
- Added Window's dll exports for methods used by Amoeba · 3f2acaf0
  Mark Friedrichs authored Jun 04, 2010
  
  3f2acaf0
03 Jun, 2010 1 commit
- Made Ewald test cases run slightly faster · 4fd3493a
  Peter Eastman authored Jun 03, 2010
  
  4fd3493a
02 Jun, 2010 2 commits
- Optimization to nonbonded forces: replaced divides by multiplies when applying... · 6b25abb3
  Peter Eastman authored Jun 02, 2010
```
Optimization to nonbonded forces: replaced divides by multiplies when applying periodic boundary conditions
```
  6b25abb3
- Added test cases to verify that CustomTorsionForce returns the angle in the right range · d84d9098
  Peter Eastman authored Jun 02, 2010
  
  d84d9098
01 Jun, 2010 3 commits
- Removed files that were accidentally checked in · e4187c0f
  Peter Eastman authored Jun 01, 2010
  
  e4187c0f
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
- Fixed compilation error under Linux · 9e83ef09
  Peter Eastman authored Jun 01, 2010
  
  9e83ef09
29 May, 2010 1 commit
- Minor change to FindCUDA.cmake needed so it could be used with the NML plugin · 5f2e5b2e
  Peter Eastman authored May 29, 2010
  
  5f2e5b2e
21 May, 2010 6 commits
- Prevent custom forces from trying to use more shared memory than is available · 117436ed
  Peter Eastman authored May 21, 2010
  
  117436ed
- Added a missing initializer to CudaApplyMonteCarloBarostatKernel · 2d681361
  Peter Eastman authored May 21, 2010
  
  2d681361
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
- Fix to inadvertent checkin · 4130dac8
  Mark Friedrichs authored May 21, 2010
  
  4130dac8
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
15 May, 2010 1 commit
- Created CUDA implementation of MonteCarloBarostat · 607f2b6a
  Peter Eastman authored May 15, 2010
  
  607f2b6a
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
07 May, 2010 3 commits
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
- Commnet out TestCudaUsingParameterFile · 149c6ec6
  Mark Friedrichs authored May 07, 2010
  
  149c6ec6
- GB/VI grid integration test · e539969d
  Mark Friedrichs authored May 07, 2010
```
Allow parameter specification of platforms to be compared
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  e539969d
06 May, 2010 2 commits
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 47171144
  Mark Friedrichs authored May 06, 2010
  
  47171144
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 6aa03ec8
  Mark Friedrichs authored May 06, 2010
  
  6aa03ec8
05 May, 2010 2 commits
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression · 5196c351
  Mark Friedrichs authored May 05, 2010
  
  5196c351
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression: · 1ae5a332
  Mark Friedrichs authored May 05, 2010
  
  1ae5a332
23 Apr, 2010 2 commits
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
- Removed ALREADY_MODIFIED_PATH variable in gpu sniffer link stanza, which I am... · 906a35f2
  Christopher Bruns authored Apr 23, 2010
```
Removed ALREADY_MODIFIED_PATH variable in gpu sniffer link stanza, which I am pretty sure would not have worked as desired.
```
  906a35f2