Commits · 6a14b5b1031c3d450f49175891be22bcd701bbf9 · tsoc / openmm

22 Nov, 2012 1 commit
- Avoid errors in updateParametersInContext() when a force contains no bonds. · 6a14b5b1
  Peter Eastman authored Nov 22, 2012
  
  6a14b5b1
01 Nov, 2012 1 commit
- Fixed lots of bugs found by mixed/double precision test cases · 490cc912
  Peter Eastman authored Nov 01, 2012
  
  490cc912
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
18 Oct, 2012 4 commits
- Assorted cleanup and bug fixes · 1de2e2a0
  Peter Eastman authored Oct 18, 2012
  
  1de2e2a0
- CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are... · 93497df6
  Lee-Ping Wang authored Oct 18, 2012
```
CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.
```
  93497df6
- Rolled back "list sorting" change but kept commented debug printout · a0a0cac3
  Lee-Ping Wang authored Oct 18, 2012
  
  a0a0cac3
- LPW attempted bugfixes: (1) Changed unit multipliers in... · 68593ba6
  Lee-Ping Wang authored Oct 18, 2012
```
LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions
```
  68593ba6
05 Oct, 2012 1 commit
- Eliminated mixed precision accumulation for nonbonded forces, which had negligible benefit · b0161939
  Peter Eastman authored Oct 05, 2012
  
  b0161939
04 Oct, 2012 1 commit
- Finished implementing mixed precision model · 8cda1b79
  Peter Eastman authored Oct 04, 2012
  
  8cda1b79
02 Oct, 2012 1 commit
- Began implementing new mixed precision model that does integration in double... · 9ad85ebd
  Peter Eastman authored Oct 02, 2012
```
Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision
```
  9ad85ebd
28 Sep, 2012 1 commit
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
25 Sep, 2012 1 commit
- Fixed bug when using multiple Contexts at once · 3d98a96f
  Peter Eastman authored Sep 25, 2012
  
  3d98a96f
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
07 Sep, 2012 1 commit
- fixed sigmaEpsilon padding errors. Gets rid of computeNonbonded cuda-memcheck errors · 9fffe6da
  Yutong Zhao authored Sep 07, 2012
  
  9fffe6da
20 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: starting on AmoebaMultipoleForce · d0426ba9
  Peter Eastman authored Jul 20, 2012
  
  d0426ba9
10 Jul, 2012 1 commit
- Implemented mixed precision mode · 18fb6efc
  Peter Eastman authored Jul 10, 2012
  
  18fb6efc
06 Jul, 2012 1 commit
- Optimizations to new CUDA platform · 2bb875b0
  Peter Eastman authored Jul 06, 2012
  
  2bb875b0
03 Jul, 2012 2 commits
- New CUDA platform works on Windows · ca7fd533
  Peter Eastman authored Jul 03, 2012
  
  ca7fd533
- Fixed bugs when using double precision · cf112a25
  Peter Eastman authored Jul 03, 2012
  
  cf112a25
28 Jun, 2012 1 commit
- Merged lots of kernels into fewer files to reduce compilation time · 1afb079f
  Peter Eastman authored Jun 28, 2012
  
  1afb079f
27 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: CustomGBForce · f6346776
  Peter Eastman authored Jun 27, 2012
  
  f6346776
22 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: checkpointing, parallelization across multiple devices · 387008ce
  Peter Eastman authored Jun 22, 2012
  
  387008ce
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
18 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: AndersenThermostat, MonteCarloBarostat, CMMotionRemover · 6e842d8c
  Peter Eastman authored Jun 18, 2012
  
  6e842d8c
16 Jun, 2012 1 commit

Continuing to implement new CUDA platform: constraints, LangevinIntegrator,... · ecbbf442

Peter Eastman authored Jun 16, 2012

Continuing to implement new CUDA platform: constraints, LangevinIntegrator, BrownianIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator

ecbbf442

15 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: NonbondedForce · 86aacbd8
  Peter Eastman authored Jun 15, 2012
  
  86aacbd8
12 Jun, 2012 1 commit

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce,... · eb64fa2f

Peter Eastman authored Jun 12, 2012

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce, CustomTorsionForce, CustomExternalForce, CustomCompoundBondForce

eb64fa2f

08 Jun, 2012 2 commits
- Continuing to implement new CUDA platform: HarmonicAngleForce,... · 00c4b747
  Peter Eastman authored Jun 08, 2012
```
Continuing to implement new CUDA platform: HarmonicAngleForce, PeriodicTorsionForce, RBTorsionForce, CMAPTorsionForce
```
  00c4b747
- Continuing to implement new CUDA platform: HarmonicBondForce and VerletIntegrator · 6e434a02
  Peter Eastman authored Jun 08, 2012
  
  6e434a02