Commits · 34a604b8f3ef3c0b3036d0882d829bd14360fa3b · tsoc / openmm

13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
09 Oct, 2014 1 commit
- Further optimizations to NonbondedForce · 3d1b2186
  peastman authored Oct 09, 2014
  
  3d1b2186
11 Sep, 2014 2 commits
- Reversed a change that didn't help · 3e47d824
  peastman authored Sep 11, 2014
  
  3e47d824
- Switched to a slightly faster (and more accurate) approximation for erfc() · 4b5b08af
  peastman authored Sep 11, 2014
  
  4b5b08af
09 Sep, 2014 1 commit
- Cleaned up obsolete code · 68984320
  peastman authored Sep 09, 2014
  
  68984320
08 Sep, 2014 1 commit
- Rewrote findBlocksWithInteractions() in a way that is both faster and simpler. · bfeb8ac7
  peastman authored Sep 08, 2014
  
  bfeb8ac7
30 Aug, 2014 1 commit
- Bug fixes to CUDA version of CustomManyParticleForce · b11c8061
  peastman authored Aug 29, 2014
  
  b11c8061
29 Aug, 2014 3 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
22 Aug, 2014 1 commit
- Optimizations to CUDA version of CustomManyParticleForce · 150d943a
  peastman authored Aug 22, 2014
  
  150d943a
21 Aug, 2014 1 commit
- CUDA version of CustomManyParticleForce uses neighbor list · bddaf4e7
  peastman authored Aug 21, 2014
  
  bddaf4e7
20 Aug, 2014 1 commit
- Wrote code to build neighbor list for CUDA version of CustomManyParticleForce · e3b631f6
  peastman authored Aug 20, 2014
  
  e3b631f6
19 Aug, 2014 3 commits
- Implemented exclusions for CUDA version of CustomManyParticleForce · 786e1ee7
  peastman authored Aug 19, 2014
  
  786e1ee7
- Implemented type filters for CUDA version of CustomManyParticleForce · 65b56ee1
  peastman authored Aug 19, 2014
  
  65b56ee1
- Continuing to work on CUDA implementation of CustomManyParticleForce · 785592f4
  peastman authored Aug 19, 2014
  
  785592f4
18 Aug, 2014 1 commit
- Beginning of CUDA implementation of CustomManyParticleForce · 890963b9
  peastman authored Aug 18, 2014
  
  890963b9
12 Aug, 2014 1 commit
- Avoid integer overflow when dealing with very large systems · edd91641
  peastman authored Aug 12, 2014
  
  edd91641
15 Jul, 2014 1 commit
- Fixed bug when running on a CPU device · c9c5997b
  peastman authored Jul 15, 2014
  
  c9c5997b
27 Jun, 2014 1 commit
- Fixed a rare memory corruption error when roundoff causes tile indices to be wrong · ece75910
  peastman authored Jun 27, 2014
  
  ece75910
24 Apr, 2014 1 commit
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
07 Jan, 2014 1 commit
- Very minor optimization · 06db7ac4
  peastman authored Jan 07, 2014
  
  06db7ac4
27 Aug, 2013 1 commit
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
16 Aug, 2013 1 commit
- Fixed numeric problems using PME with Drude particles · 26c51a0c
  peastman authored Aug 16, 2013
  
  26c51a0c
15 Aug, 2013 1 commit
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
13 Aug, 2013 1 commit
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
07 Aug, 2013 2 commits
- Bug fixes and an optimization to CustomNonbondedForce with interaction groups · aba74fd8
  peastman authored Aug 07, 2013
  
  aba74fd8
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
30 Jul, 2013 1 commit
- Eliminated some #defines to improve the efficiency of PTX caching · 50eb44c5
  peastman authored Jul 30, 2013
  
  50eb44c5
16 Jul, 2013 1 commit
- Improved integration accuracy on devices that don't support double precision · 6d7f0273
  peastman authored Jul 16, 2013
  
  6d7f0273
05 Jul, 2013 3 commits
- More bug fixes to handling of random numbers by CustomIntegrator · 9c04fe2b
  peastman authored Jul 05, 2013
  
  9c04fe2b
- Further cleanup to handling of random numbers by CustomIntegrator · 905ed7b1
  peastman authored Jul 05, 2013
  
  905ed7b1
- Fixed bugs in handling of random numbers in CustomIntegrator (see bug 1883). · cc279e94
  peastman authored Jul 05, 2013
  
  cc279e94
28 Jun, 2013 1 commit
- CPU FFT selects grid dimensions that can be handled efficiently. Also lots of minor cleanup. · 9e74c183
  peastman authored Jun 28, 2013
  
  9e74c183
25 Jun, 2013 1 commit
- Improved accuracy of SETTLE in mixed precision · 634a2139
  peastman authored Jun 25, 2013
  
  634a2139
21 Jun, 2013 1 commit
- Connected CPU based PME to CUDA platform · 932a61b6
  peastman authored Jun 21, 2013
  
  932a61b6
04 Jun, 2013 1 commit

Converted the array containing atom block indices for the neighbor list from... · 2ff0b0ae

peastman authored Jun 04, 2013

Converted the array containing atom block indices for the neighbor list from ushort2 to int.  This removes the hard limit of 2 million atoms.

2ff0b0ae

31 May, 2013 1 commit
- Currently in the middle of implementing new version but not finished yet. · 85bf8e99
  Lee-Ping authored May 31, 2013
  
  85bf8e99
29 May, 2013 2 commits
- add support for long long shuffles · 370c8403
  Yutong Zhao authored May 29, 2013
  
  370c8403
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01