Commits · 5228a07e1a63c986e193bf87c369b2e4e2687f44 · tsoc / openmm

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 2 commits

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

Fixed unit conversion bug in Monte Carlo barostat where pV work was being... · 35c7dcfe

John Chodera authored Jun 12, 2010

Fixed unit conversion bug in Monte Carlo barostat where pV work was being divided by a factor of AVOGADRO*1e-25 (kJ/mol)/(bar nm^3), rather than multiplied by it.
Checking this bug in since Peter Eastman is on vacation; he should double-check the fix upon return.

35c7dcfe

10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 3 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Added Platform::getOpenMMVersion(). · a8a36d75
  Peter Eastman authored Jun 09, 2010
  
  a8a36d75
- 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 2 commits
- Added -DOPENMMCUDA_BUILDING_SHARED_LIBRARY to NVCC flags · bfed4705
  Mark Friedrichs authored Jun 04, 2010
  
  bfed4705
- Added Window's dll exports for methods used by Amoeba · 3f2acaf0
  Mark Friedrichs authored Jun 04, 2010
  
  3f2acaf0
03 Jun, 2010 2 commits
- Fix for output directory name generated for Window's builds · 6c4f16f9
  Mark Friedrichs authored Jun 03, 2010
  
  6c4f16f9
- Made Ewald test cases run slightly faster · 4fd3493a
  Peter Eastman authored Jun 03, 2010
  
  4fd3493a
02 Jun, 2010 4 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
- Updated User Manual for 2.0 · cd75dee3
  Peter Eastman authored Jun 02, 2010
  
  cd75dee3
- 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 5 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
- Updated for recent changes to CMake scripts · 274842f3
  Peter Eastman authored Jun 01, 2010
  
  274842f3
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 2 commits
- Minor API additions needed for the Normal Mode Langevin plugin · 95aa79b7
  Peter Eastman authored May 26, 2010
  
  95aa79b7
- 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
24 May, 2010 1 commit
- Updated the theory section of the users guide for new features in OpenMM · 2b6e2898
  Peter Eastman authored May 24, 2010
  
  2b6e2898
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 9 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
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
- Added MonteCarloBarostat to OpenMM.h · 7672a22e
  Peter Eastman authored May 21, 2010
  
  7672a22e
- Removed test · bba5e3cd
  Mark Friedrichs authored May 21, 2010
  
  bba5e3cd
- 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