Commits · 65b56ee18c530bf0f41b425855ce562587156c10 · tsoc / openmm

19 Aug, 2014 2 commits
- 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
30 Jul, 2014 1 commit
- Fix crash with empty interaction groups · 92d5b696
  peastman authored Jul 30, 2014
  
  92d5b696
15 Jul, 2014 1 commit
- Fixed bug when running on a CPU device · c9c5997b
  peastman authored Jul 15, 2014
  
  c9c5997b
06 May, 2014 1 commit
- Fixed bug using multiple devices with PME · f1991b3c
  peastman authored May 06, 2014
  
  f1991b3c
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
27 Jan, 2014 1 commit

Tabulated function parameters are hardcoded in the kernel instead of being... · 0a1a011d

peastman authored Jan 27, 2014

Tabulated function parameters are hardcoded in the kernel instead of being stored in an array.  This makes the code simpler and may help performance slightly.

0a1a011d

25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 2 commits
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449
- Converted CUDA and OpenCL platforms to process tabulated functions with the TabulatedFunction API · 81f26683
  peastman authored Jan 23, 2014
  
  81f26683
11 Jan, 2014 1 commit
- Same bug fix as the previous commit, but for CUDA · 1e857c31
  peastman authored Jan 10, 2014
  
  1e857c31
06 Jan, 2014 1 commit
- Improved logic for selecting a platform to better deal with exceptions in context initialization · d91e3f19
  peastman authored Jan 06, 2014
  
  d91e3f19
03 Sep, 2013 1 commit
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
15 Aug, 2013 1 commit
- Fixed bug under certain compilers · 56323ff2
  peastman authored Aug 15, 2013
  
  56323ff2
13 Aug, 2013 1 commit
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
08 Aug, 2013 1 commit
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
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
19 Jul, 2013 1 commit
- Fixed a bug in CustomIntegrator related to atom reordering · 603683e2
  peastman authored Jul 19, 2013
  
  603683e2
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

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
27 Jun, 2013 2 commits
- OpenCL platform can use the CPU based PME · f2548616
  peastman authored Jun 27, 2013
  
  f2548616
- Created platform property for specifying whether to use the CPU based PME · d942ac2f
  peastman authored Jun 27, 2013
  
  d942ac2f
24 Jun, 2013 1 commit
- Moved CPU based PME to a separate plugin · 5e0b0e3a
  peastman authored Jun 24, 2013
  
  5e0b0e3a
21 Jun, 2013 1 commit
- Connected CPU based PME to CUDA platform · 932a61b6
  peastman authored Jun 21, 2013
  
  932a61b6
01 Jun, 2013 2 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
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 1 commit
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01
28 May, 2013 1 commit

Integrators control when atom reordering gets done, instead of having it... · 18f78c1e

peastman authored May 28, 2013

Integrators control when atom reordering gets done, instead of having it happen automatically when forces are evaluated.  This simplifies some code, and also improves unintuitive behavior with CustomIntegrator.

18f78c1e

22 May, 2013 1 commit
- Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871) · f44890a4
  peastman authored May 22, 2013
  
  f44890a4
06 May, 2013 2 commits
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
- Implemented Lennard-Jones switching function for CUDA and OpenCL · 9385f81f
  Peter Eastman authored May 06, 2013
  
  9385f81f
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
23 Apr, 2013 1 commit
- fixes another argument that was off by 1 · f472d424
  Yutong Zhao authored Apr 23, 2013
  
  f472d424
22 Apr, 2013 1 commit
- Optimizations to CustomIntegrator to prevent unnecessary extra force evaluations · 8eba00a7
  Peter Eastman authored Apr 22, 2013
  
  8eba00a7