Commits · 1b1ea94fbfb5a600ce0623e0b3e31b1ff84b98fc · tsoc / openmm

22 Apr, 2015 1 commit
- Fixed bug in CustomIntegrator · 4cf66cab
  Peter Eastman authored Apr 22, 2015
  
  4cf66cab
17 Mar, 2015 1 commit
- CUDA and OpenCL implementations of CMAPTorsionForce::updateParametersInContext() · 6dc2f9a8
  peastman authored Mar 16, 2015
  
  6dc2f9a8
16 Mar, 2015 1 commit
- Added updateParametersInContext() to CMAPTorsionForce, and implemented in reference platform · 474bbf7a
  peastman authored Mar 16, 2015
  
  474bbf7a
06 Mar, 2015 1 commit
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
13 Feb, 2015 1 commit
- Created plugin for CUDA runtime compiler · 7e29671a
  Peter Eastman authored Feb 13, 2015
  
  7e29671a
21 Oct, 2014 1 commit
- Workaround for driver bugs that affect GTX 980 · 8e2fc4ea
  Peter Eastman authored Oct 21, 2014
  
  8e2fc4ea
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
08 Oct, 2014 1 commit
- CUDA platform does PME on a separate stream · 832e7f04
  peastman authored Oct 08, 2014
  
  832e7f04
29 Aug, 2014 1 commit
- 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 2 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
18 Aug, 2014 1 commit
- Beginning of CUDA implementation of CustomManyParticleForce · 890963b9
  peastman authored Aug 18, 2014
  
  890963b9
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

11 Jan, 2014 1 commit
- Same bug fix as the previous commit, but for CUDA · 1e857c31
  peastman authored Jan 10, 2014
  
  1e857c31
07 Aug, 2013 1 commit
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
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

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
03 May, 2013 2 commits
- Implemented long range correction for CustomNonbondedForce in OpenCL · 814aae45
  Peter Eastman authored May 03, 2013
  
  814aae45
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
22 Apr, 2013 1 commit
- Optimizations to CustomIntegrator to prevent unnecessary extra force evaluations · 8eba00a7
  Peter Eastman authored Apr 22, 2013
  
  8eba00a7
15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
14 Jan, 2013 1 commit
- Eliminated unnecessary copy of the PME grid · 71d89f7f
  Peter Eastman authored Jan 14, 2013
  
  71d89f7f
30 Oct, 2012 2 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- Fixed bug where MonteCarloBarostat would cause molecules to be reordered (see bug 1753) · bcd378a5
  Peter Eastman authored Oct 30, 2012
  
  bcd378a5
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
28 Sep, 2012 1 commit
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
11 Sep, 2012 1 commit
- Minor cleanup to PME · 235a88e5
  Peter Eastman authored Sep 11, 2012
  
  235a88e5
10 Sep, 2012 1 commit
- Committing FFTWs to work with complex conjugate arrays. Decoupled energy and... · b27a0bd6
  Yutong Zhao authored Sep 10, 2012
```
Committing FFTWs to work with complex conjugate arrays. Decoupled energy and force calculation into two separate kernels.
```
  b27a0bd6
27 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: CustomGBForce · f6346776
  Peter Eastman authored Jun 27, 2012
  
  f6346776
21 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: GBSAOBCForce · 17ae3aae
  Peter Eastman authored Jun 21, 2012
  
  17ae3aae
20 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: CustomNonbondedForce, CustomHbondForce, CustomIntegrator · bd22eada
  Peter Eastman authored Jun 20, 2012
  
  bd22eada