Commits · cf36f2e6e4ce154d0d1a317f56bfc29fd44a9a56 · tsoc / openmm

17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
08 Jul, 2010 1 commit
- Fixed bug that caused some interactions to be incorrectly excluded from Born sum · 1b56ffd8
  Peter Eastman authored Jul 08, 2010
  
  1b56ffd8
07 Jul, 2010 4 commits
- Workaround for bug in Nvidia's handling of constant memory · 1e37d91b
  Peter Eastman authored Jul 07, 2010
  
  1e37d91b
- Fixed bug in identifying exclusions · e3142025
  Peter Eastman authored Jul 07, 2010
  
  e3142025
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
- Fixed bug in identifying exclusions · b41d77a9
  Peter Eastman authored Jul 07, 2010
  
  b41d77a9
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
30 Jun, 2010 1 commit
- Updated cl.hpp to latest version. · c872be8e
  Christopher Bruns authored Jun 30, 2010
```
Modified OpenCL include search path for Linux.
```
  c872be8e
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
22 Jun, 2010 1 commit
- Fixed error reported by Valgrind. · 7e2f9504
  Peter Eastman authored Jun 22, 2010
  
  7e2f9504
21 Jun, 2010 4 commits
- Added missing chain rule terms to CustomGBForce · a28c8cf6
  Peter Eastman authored Jun 21, 2010
  
  a28c8cf6
- 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 2 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
07 Jun, 2010 4 commits
- Minor optimization to evaluating custom expressions · 454f9c52
  Peter Eastman authored Jun 07, 2010
  
  454f9c52
- Fixed bug introduced by previous checkin · c799ea08
  Peter Eastman authored Jun 07, 2010
  
  c799ea08
- Minor optimizations to OpenCL · bd7cce70
  Peter Eastman authored Jun 07, 2010
  
  bd7cce70
- 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 3 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
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
01 Jun, 2010 4 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 a problem with numerical precision that sometimes prevented SHAKE clusters being recognized · 94a151b1
  Peter Eastman authored Jun 01, 2010
  
  94a151b1
- 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
26 May, 2010 1 commit
- Fixed a field that was not getting initialized · 00eec5ea
  Peter Eastman authored May 26, 2010
  
  00eec5ea
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 2 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