Commits · df5654efa729d4fffa977ec7477faef0eb1f3b1e · tsoc / openmm · GitLab

28 Jul, 2010 1 commit
- Timo's changes to more accurately select the fastest device · df5654ef
  Peter Eastman authored Jul 28, 2010
  
  df5654ef
23 Jul, 2010 1 commit
- Optimization for ATI: replaced if's with predication · 98b09e6f
  Peter Eastman authored Jul 23, 2010
  
  98b09e6f
21 Jul, 2010 2 commits
- Replaced a few more divisions by RECIP() · b8c624fa
  Peter Eastman authored Jul 21, 2010
  
  b8c624fa
- Minor optimization: replaced a few divisions by RECIP() calls · 43d61cd1
  Peter Eastman authored Jul 21, 2010
  
  43d61cd1
20 Jul, 2010 1 commit
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
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
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
21 Jun, 2010 3 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
- 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
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
- 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
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
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
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