Commits · 6e842d8ce9dff25183f89bd7377a6ed93a9a5bff · tsoc / openmm

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 2 commits
- Fixed compilation errors on Windows · 70ba177d
  Peter Eastman authored Jun 15, 2012
  
  70ba177d
- 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

11 Jun, 2012 2 commits
- NonbondedForce::updateParametersInContext() is more tolerant about what... · 72d6b6a9
  Peter Eastman authored Jun 11, 2012
```
NonbondedForce::updateParametersInContext() is more tolerant about what changes to exceptions it allows
```
  72d6b6a9
- Fixed error when multiple CustomCompoundBondForces are added to a system · e09b1088
  Peter Eastman authored Jun 11, 2012
  
  e09b1088
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
07 Jun, 2012 2 commits
- Continuing to implement new CUDA platform · 1f0ec7b5
  Peter Eastman authored Jun 07, 2012
  
  1f0ec7b5
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 3 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
- Minor cleanup · c2dfdb5f
  Peter Eastman authored Jun 06, 2012
  
  c2dfdb5f
05 Jun, 2012 1 commit
- Continuing to implement new CUDA platform · 3e16cab9
  Peter Eastman authored Jun 05, 2012
  
  3e16cab9
04 Jun, 2012 2 commits
- Very early beginnings of new CUDA platform · abb8cb4b
  Peter Eastman authored Jun 04, 2012
  
  abb8cb4b
- Fixed various bugs that caused energy to come out wrong after per-particle parameters were changed · 18501459
  Peter Eastman authored Jun 04, 2012
  
  18501459
01 Jun, 2012 2 commits
- Moved Hilbert curve code into libraries directory · 233c6a70
  Peter Eastman authored Jun 01, 2012
  
  233c6a70
- Renamed a test case · 5d7c2d18
  Peter Eastman authored Jun 01, 2012
  
  5d7c2d18
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
25 May, 2012 2 commits
- Reduced duplicated code in bonded forces · cb1c6c5d
  Peter Eastman authored May 25, 2012
  
  cb1c6c5d
- Fixed error using PME on CPU · ba3cefdc
  Peter Eastman authored May 25, 2012
  
  ba3cefdc
24 May, 2012 1 commit
- Optimizations to CustomGBForce · 0c4af105
  Peter Eastman authored May 24, 2012
  
  0c4af105
23 May, 2012 1 commit
- Fixed a potential race condition in PME · e7a00c6a
  Peter Eastman authored May 23, 2012
  
  e7a00c6a
11 May, 2012 3 commits
- Fixed bugs in checkpointing · fcdba25c
  Peter Eastman authored May 11, 2012
  
  fcdba25c
- Bug fix to checkpointing · 106dc571
  Peter Eastman authored May 11, 2012
  
  106dc571
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 3 commits
- Minor code cleanup · fee4e4dd
  Peter Eastman authored May 09, 2012
  
  fee4e4dd
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 4 commits
- A cl::Context only specifies the particular device it is using, not all devices · a4673043
  Peter Eastman authored May 07, 2012
  
  a4673043
- Fixed an error in a test case · 59131379
  Peter Eastman authored May 07, 2012
  
  59131379
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
25 Apr, 2012 1 commit
- Fixed an error that made velocity constraints excessively slow · 43443ca4
  Peter Eastman authored Apr 25, 2012
  
  43443ca4
10 Apr, 2012 1 commit
- Fixed bug in CustomIntegrator computing global parameters · 90a5e2db
  Peter Eastman authored Apr 10, 2012
  
  90a5e2db
05 Apr, 2012 1 commit
- Disable using AMD GPUs on OS X · 50096c2b
  Peter Eastman authored Apr 05, 2012
  
  50096c2b
28 Mar, 2012 1 commit
- Reciprocal space force group defaults to "same as direct space force group" · 5b5e2cb6
  Peter Eastman authored Mar 28, 2012
  
  5b5e2cb6
20 Mar, 2012 1 commit
- Tolerate round-off error when checking the box size against the cutoff distance · 56766760
  Peter Eastman authored Mar 20, 2012
  
  56766760
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf