Commits · a711ce2a1407d4f6ad80c797040d92341f94d03a · tsoc / openmm

12 Aug, 2010 1 commit

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... · a711ce2a

Peter Eastman authored Aug 12, 2010

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

a711ce2a

19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 1 commit
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
26 May, 2010 1 commit
- Fixed a field that was not getting initialized · 00eec5ea
  Peter Eastman authored May 26, 2010
  
  00eec5ea
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
05 May, 2010 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
28 Apr, 2010 2 commits
- Switched erfc table to use constant memory instead of texture cache · 3344bb7a
  Peter Eastman authored Apr 28, 2010
  
  3344bb7a
- Optimization to OpenCL platform: use tabulated values for erfc() · 40891bab
  Peter Eastman authored Apr 28, 2010
  
  40891bab
22 Apr, 2010 1 commit
- Converted OpenCL platform to use improved Langevin integrator · fee019b0
  Peter Eastman authored Apr 22, 2010
  
  fee019b0
14 Apr, 2010 2 commits
- OpenCL version of CustomHbondForce now supports exclusions · e706d710
  Peter Eastman authored Apr 14, 2010
  
  e706d710
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

03 Mar, 2010 1 commit
- Bug fix: fields were not being initialized · cdec19f9
  Peter Eastman authored Mar 03, 2010
  
  cdec19f9
02 Feb, 2010 1 commit
- Created OpenCL implementation of CustomTorsionForce · a072c113
  Peter Eastman authored Feb 02, 2010
  
  a072c113
30 Jan, 2010 1 commit
- Created OpenCL version of CustomAngleForce · 4af689c5
  Peter Eastman authored Jan 30, 2010
  
  4af689c5
26 Jan, 2010 1 commit
- Implemented PME for OpenCL platform · b1a22214
  Peter Eastman authored Jan 26, 2010
  
  b1a22214
09 Dec, 2009 1 commit
- Continuing OpenCL implementation of CustomGBForce · 7eec4930
  Peter Eastman authored Dec 09, 2009
  
  7eec4930
08 Dec, 2009 1 commit
- Continuing OpenCL implementation of CustomGBForce · 9ed2c870
  Peter Eastman authored Dec 08, 2009
  
  9ed2c870
05 Dec, 2009 1 commit
- Beginnings of OpenCL implementation of CustomGBForce · 51fc3bd2
  Peter Eastman authored Dec 05, 2009
  
  51fc3bd2
18 Nov, 2009 1 commit
- Custom forces in OpenCL platform support an unlimited number of parameters · 8a1641ff
  Peter Eastman authored Nov 18, 2009
  
  8a1641ff
17 Nov, 2009 1 commit

Redesigned CustomNonbondedForce to eliminate combining rules and allow the... · 70015b75

Peter Eastman authored Nov 17, 2009

Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.

70015b75

11 Nov, 2009 1 commit
- Created OpenCL implementation of CustomExternalForce. Also fixed a bug. · 67b261f6
  Peter Eastman authored Nov 11, 2009
  
  67b261f6
10 Nov, 2009 1 commit
- Created OpenCL implementation of CustomBondForce · 1f6802f9
  Peter Eastman authored Nov 10, 2009
  
  1f6802f9
06 Nov, 2009 2 commits
- Created OpenCL implementations of AndersenThermostat and BrownianIntegrator. Also fixed some bugs. · cc5467e7
  Peter Eastman authored Nov 06, 2009
  
  cc5467e7
- Created (not yet fully debugged) OpenCL implementation of... · 3cf5495a
  Peter Eastman authored Nov 06, 2009
```
Created (not yet fully debugged) OpenCL implementation of VariableVerletIntegrator and VariableLangevinIntegrator.
```
  3cf5495a
05 Nov, 2009 1 commit
- Created OpenCL implementation of CMMotionRemover. Also made a few optimizations. · f2391672
  Peter Eastman authored Nov 05, 2009
  
  f2391672
02 Nov, 2009 1 commit
- Finished OpenCL implementation of CustomNonbondedForce. Also implemented a few optimizations. · 72d59cbe
  Peter Eastman authored Nov 02, 2009
  
  72d59cbe
30 Oct, 2009 1 commit
- Began OpenCL implementation of CustomNonbondedForce · 84d482e2
  Peter Eastman authored Oct 30, 2009
  
  84d482e2
28 Oct, 2009 1 commit
- Created OpenCL implementation of GBSAOBCForce that works with non-Nvidia processors · 95e059dc
  Peter Eastman authored Oct 28, 2009
  
  95e059dc
24 Oct, 2009 1 commit
- Created OpenCL implementation of Ewald · aa96846e
  Peter Eastman authored Oct 24, 2009
  
  aa96846e
14 Oct, 2009 1 commit
- Finished OpenCL implementation of GBSA (not yet fully debugged) · 2a465d40
  Peter Eastman authored Oct 14, 2009
  
  2a465d40
10 Oct, 2009 1 commit
- Began OpenCL implementation of GBSA · ffab317b
  Peter Eastman authored Oct 10, 2009
  
  ffab317b
01 Oct, 2009 2 commits
- Continuing implementation of nonbonded forces · ed1fb192
  Peter Eastman authored Oct 01, 2009
  
  ed1fb192
- Began implementing nonbonded forces · 3976ad91
  Peter Eastman authored Oct 01, 2009
  
  3976ad91
29 Sep, 2009 1 commit
- Created OpenCL implementations of SETTLE and LangevinIntegrator (not yet fully debugged). · ebbc40e3
  Peter Eastman authored Sep 29, 2009
  
  ebbc40e3
25 Sep, 2009 1 commit
- Created OpenCL implementations of VerletIntegrator and SHAKE. · efc1083e
  Peter Eastman authored Sep 25, 2009
  
  efc1083e