Commits · b880b5d9cba8892443598b2d4f295e6009d8a0c9 · tsoc / openmm

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
02 Jun, 2010 1 commit
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
01 Jun, 2010 1 commit
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
21 May, 2010 1 commit
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
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
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
05 May, 2010 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
29 Apr, 2010 1 commit
- Eliminated more local memory bank conflicts · a0651b5b
  Peter Eastman authored Apr 29, 2010
  
  a0651b5b
28 Apr, 2010 2 commits
- Switched erfc table to use constant memory instead of texture cache · 3344bb7a
  Peter Eastman authored Apr 28, 2010
  
  3344bb7a
- Optimization to OpenCL platform: use tabulated values for erfc() · 40891bab
  Peter Eastman authored Apr 28, 2010
  
  40891bab
26 Apr, 2010 1 commit
- Optimizations to OpenCL platform · 3f2c29fb
  Peter Eastman authored Apr 26, 2010
  
  3f2c29fb
23 Apr, 2010 1 commit
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
22 Apr, 2010 1 commit
- Converted OpenCL platform to use improved Langevin integrator · fee019b0
  Peter Eastman authored Apr 22, 2010
  
  fee019b0
20 Apr, 2010 1 commit
- Fixed bugs in OpenCL CustomHbondForce · 14125aa9
  Peter Eastman authored Apr 20, 2010
  
  14125aa9
14 Apr, 2010 2 commits
- OpenCL version of CustomHbondForce now supports exclusions · e706d710
  Peter Eastman authored Apr 14, 2010
  
  e706d710
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
07 Apr, 2010 1 commit
- Fixed threading bug in PME · 066cfd60
  Peter Eastman authored Apr 07, 2010
  
  066cfd60
06 Apr, 2010 1 commit
- Bug fix · d6ad6438
  Peter Eastman authored Apr 06, 2010
  
  d6ad6438
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

26 Mar, 2010 1 commit
- Bug fix · 26721ca2
  Peter Eastman authored Mar 26, 2010
  
  26721ca2
10 Feb, 2010 1 commit
- BrownianIntegrator scales the friction coefficient by the mass · a34610da
  Peter Eastman authored Feb 10, 2010
  
  a34610da
02 Feb, 2010 1 commit
- Created OpenCL implementation of CustomTorsionForce · a072c113
  Peter Eastman authored Feb 02, 2010
  
  a072c113
30 Jan, 2010 1 commit
- Created OpenCL version of CustomAngleForce · 4af689c5
  Peter Eastman authored Jan 30, 2010
  
  4af689c5
26 Jan, 2010 1 commit
- Implemented PME for OpenCL platform · b1a22214
  Peter Eastman authored Jan 26, 2010
  
  b1a22214
12 Jan, 2010 2 commits
- Throw an exception if the user tries to use PME on OpenCL · 3f315a11
  Peter Eastman authored Jan 12, 2010
  
  3f315a11
- OpenCL kernels are now stored into a C++ class at build time rather than... · 6bbef600
  Peter Eastman authored Jan 12, 2010
```
OpenCL kernels are now stored into a C++ class at build time rather than installing them as text files.
```
  6bbef600
05 Jan, 2010 1 commit
- Fixed compilation warnings under Windows · 53539843
  Peter Eastman authored Jan 05, 2010
  
  53539843
04 Jan, 2010 1 commit
- Fixed bugs in OpenCL CustomGBForce · 8af0ac1c
  Peter Eastman authored Jan 04, 2010
  
  8af0ac1c
23 Dec, 2009 1 commit
- Fixed compilation errors under Windows · bd9b78ba
  Peter Eastman authored Dec 23, 2009
  
  bd9b78ba
19 Dec, 2009 1 commit
- Created non-Nvidia-specific kernels for CustomGBForce (not yet fully debugged) · 985da46e
  Peter Eastman authored Dec 19, 2009
  
  985da46e
11 Dec, 2009 1 commit

Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa

Peter Eastman authored Dec 11, 2009

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

042ab1aa

10 Dec, 2009 3 commits
- Optimizations to expression processing in CustomGBForce · 803b8678
  Peter Eastman authored Dec 10, 2009
  
  803b8678
- Fixed bugs in OpenCL implementation of CustomGBForce · f11a6aea
  Peter Eastman authored Dec 10, 2009
  
  f11a6aea
- Continuing OpenCL implementation of CustomGBForce · 09777f85
  Peter Eastman authored Dec 10, 2009
  
  09777f85
09 Dec, 2009 1 commit
- Continuing OpenCL implementation of CustomGBForce · 7eec4930
  Peter Eastman authored Dec 09, 2009
  
  7eec4930
08 Dec, 2009 1 commit
- Continuing OpenCL implementation of CustomGBForce · 9ed2c870
  Peter Eastman authored Dec 08, 2009
  
  9ed2c870