Commits · 4b5b08af956b422a011e9d384e7bd451747fad9d · tsoc / openmm

11 Sep, 2014 2 commits
- Switched to a slightly faster (and more accurate) approximation for erfc() · 4b5b08af
  peastman authored Sep 11, 2014
  
  4b5b08af
- Fixed a compilation error in double precision mode · d7620eff
  peastman authored Sep 11, 2014
  
  d7620eff
10 Sep, 2014 3 commits
- Merge pull request #611 from peastman/master · 591556f1
  peastman authored Sep 10, 2014
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Prevent nan in CPU platform when two excluded particles are exactly on top of each other
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  591556f1
- Prevent nan in CPU platform when two excluded particles are exactly on top of each other · 4c19a401
  peastman authored Sep 10, 2014
  
  4c19a401
- Merge pull request #609 from peastman/nb · 80be998e
  peastman authored Sep 09, 2014
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Rewrote the neighbor list generation kernel to be simpler and (slightly) faster
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  80be998e
09 Sep, 2014 7 commits
- Cleaned up obsolete code · 68984320
  peastman authored Sep 09, 2014
  
  68984320
- Fixed bug on Intel GPUs · 3031c4da
  peastman authored Sep 09, 2014
  
  3031c4da
- Improved performance of building neighbor list on AMD GPUs · ae466134
  peastman authored Sep 09, 2014
  
  ae466134
- Bug fixes · f9fbe12a
  peastman authored Sep 09, 2014
  
  f9fbe12a
- Ported the new version of findBlocksWithInteractions() to OpenCL (not yet debugged) · 70bd61a6
  peastman authored Sep 09, 2014
  
  70bd61a6
- Merge pull request #608 from peastman/master · f9e24fea
  peastman authored Sep 08, 2014
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Fixed bug in CustomManyParticleForce that caused crash
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  f9e24fea
- Fixed bug in CustomManyParticleForce that caused crash · 904a9c10
  peastman authored Sep 08, 2014
  
  904a9c10
08 Sep, 2014 3 commits
- Merge pull request #607 from peastman/master · a27f396f
  peastman authored Sep 08, 2014
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Bug fix to addExtraParticles()
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  a27f396f
- Bug fix to addExtraParticles() · d8be3efd
  peastman authored Sep 08, 2014
  
  d8be3efd
- Rewrote findBlocksWithInteractions() in a way that is both faster and simpler. · bfeb8ac7
  peastman authored Sep 08, 2014
  
  bfeb8ac7
05 Sep, 2014 5 commits
- Merge pull request #605 from peastman/master · 8616b69c
  peastman authored Sep 05, 2014
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Added a missing return statement
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  8616b69c
- Added a missing return statement · 4c815965
  peastman authored Sep 05, 2014
  
  4c815965
- Merge pull request #604 from peastman/many · 604881dc
  peastman authored Sep 05, 2014
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Created CustomManyParticleForce
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  604881dc
- Added serialization support for CustomManyParticleForce · 1515e2bc
  peastman authored Sep 05, 2014
  
  1515e2bc
- Fixed error using type filters in UniqueCentralParticle mode · 2ad1f6db
  peastman authored Sep 05, 2014
  
  2ad1f6db
04 Sep, 2014 3 commits
- Made test cases more robust · c7f629ac
  peastman authored Sep 04, 2014
  
  c7f629ac
- Fixed errors compiling kernels in double precision mode · 6a38039f
  peastman authored Sep 04, 2014
  
  6a38039f
- Bug fixes to OpenCL version of CustomManyParticleForce · 9f77efc2
  Peter Eastman authored Sep 04, 2014
  
  9f77efc2
03 Sep, 2014 6 commits
- Bug fix · 9cd18aeb
  peastman authored Sep 03, 2014
  
  9cd18aeb
- Fixed a potential segfault · aa970221
  peastman authored Sep 03, 2014
  
  aa970221
- Fixed errors on Windows · c66766a8
  peastman authored Sep 03, 2014
  
  c66766a8
- Created OpenCL version of CustomManyParticleForce (not yet fully debugged) · 6f7dee30
  peastman authored Sep 03, 2014
  
  6f7dee30
- Added documentation for CustomManyParticleForce · 1a699100
  peastman authored Sep 03, 2014
  
  1a699100
- Merge pull request #603 from peastman/scripts · f2eb95d0
  peastman authored Sep 02, 2014
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Added scripts for generating force field XML files
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  f2eb95d0
02 Sep, 2014 5 commits
- Added scripts for generating force field XML files · 2781f518
  peastman authored Sep 02, 2014
  
  2781f518
- ForceField allows defining CustomManyParticleForces in XML files · 9a50e488
  peastman authored Sep 02, 2014
  
  9a50e488
- Merge pull request #594 from swails/charmm-cleanup · 5376e6f2
  peastman authored Sep 02, 2014
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Clean up some methods that serve no purpose in OpenMM.
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  5376e6f2
- Merge pull request #598 from swails/improve_warnings · 10d3930b
  peastman authored Sep 02, 2014
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Improve warning messages coming from the CHARMM parsers.
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  10d3930b
- Merge pull request #600 from kmdalton/master · e2c272d0
  peastman authored Sep 02, 2014
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small typo in checkpointreporter.py true --> True
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  e2c272d0
30 Aug, 2014 1 commit
- Bug fixes to CUDA version of CustomManyParticleForce · b11c8061
  peastman authored Aug 29, 2014
  
  b11c8061
29 Aug, 2014 4 commits
- Bug fixes to CustomManyParticleForce · 3134fbb9
  peastman authored Aug 29, 2014
  
  3134fbb9
- Implemented UniqueCentralParticle mode in CUDA version of CustomManyParticleForce · c2d461f5
  peastman authored Aug 29, 2014
  
  c2d461f5
- Minor optimization to CUDA version of CustomManyParticleForce · a306aa58
  peastman authored Aug 29, 2014
  
  a306aa58
- CustomManyParticleForce offers two different "permutation modes". Implemented... · f5acdd7a
  peastman authored Aug 28, 2014
```
CustomManyParticleForce offers two different "permutation modes".  Implemented it for Reference and CPU platforms.
```
  f5acdd7a
26 Aug, 2014 1 commit

small typo in checkpointreporter.py true --> True · e6b89797

Kevin Dalton authored Aug 26, 2014

 Changes to be committed:
	modified:   checkpointreporter.py

there is a small typo in checkpointreporter.py in openmm. line 81 has:
self._own_handle = true
instead of True.

e6b89797