Commits · 43e6e68c83ff0410648cc0f63d4ee9c753bdf1a0 · tsoc / openmm

05 May, 2010 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
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

30 Mar, 2010 1 commit
- Fixed bug processing exclusions with Ewald (bug 1085) · 7482534e
  Peter Eastman authored Mar 30, 2010
  
  7482534e
04 Mar, 2010 1 commit
- Bug fixes · 00b5aa4d
  Peter Eastman authored Mar 04, 2010
  
  00b5aa4d
11 Feb, 2010 1 commit
- Test cases which may occasionally fail say so in the error message. · 16ea7c75
  Peter Eastman authored Feb 11, 2010
  
  16ea7c75
10 Feb, 2010 1 commit
- BrownianIntegrator scales the friction coefficient by the mass · a34610da
  Peter Eastman authored Feb 10, 2010
  
  a34610da
06 Feb, 2010 2 commits
- Increased the tolerance on two tests that started failing when we switched the... · 82554f15
  Peter Eastman authored Feb 06, 2010
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Increased the tolerance on two tests that started failing when we switched the reference platform to double precision
```
  82554f15
- Implemented CCMA for OpenCL platform · 74c3def4
  Peter Eastman authored Feb 06, 2010
  
  74c3def4
02 Feb, 2010 1 commit
- Created OpenCL implementation of CustomTorsionForce · a072c113
  Peter Eastman authored Feb 02, 2010
  
  a072c113
30 Jan, 2010 2 commits
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
- 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
20 Jan, 2010 1 commit
- Created OpenCL sorting algorithm · 6c542539
  Peter Eastman authored Jan 20, 2010
  
  6c542539
13 Jan, 2010 1 commit
- Don't test for interaction flags on platforms where we don't use them. · ebfcfe24
  Peter Eastman authored Jan 13, 2010
  
  ebfcfe24
18 Dec, 2009 1 commit
- Bug fixes · 3e0925fe
  Peter Eastman authored Dec 18, 2009
  
  3e0925fe
11 Dec, 2009 1 commit

Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa

Peter Eastman authored Dec 11, 2009

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

042ab1aa

08 Dec, 2009 1 commit
- Continuing OpenCL implementation of CustomGBForce · 9ed2c870
  Peter Eastman authored Dec 08, 2009
  
  9ed2c870
18 Nov, 2009 2 commits
- Fixed compilation errors under Windows · 15899649
  Peter Eastman authored Nov 18, 2009
  
  15899649
- Custom forces in OpenCL platform support an unlimited number of parameters · 8a1641ff
  Peter Eastman authored Nov 18, 2009
  
  8a1641ff
17 Nov, 2009 2 commits
- Put more reasonable tolerances into test case for random number generator · 20b02641
  Peter Eastman authored Nov 17, 2009
  
  20b02641
- Redesigned CustomNonbondedForce to eliminate combining rules and allow the... · 70015b75
  Peter Eastman authored Nov 17, 2009
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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
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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
03 Nov, 2009 1 commit
- A few optimizations. Also added a new test case. · 48d93893
  Peter Eastman authored Nov 03, 2009
  
  48d93893
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
- Increased tolerance on test cases that failed intermittently · 986d88af
  Peter Eastman authored Oct 28, 2009
  
  986d88af
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
08 Oct, 2009 1 commit
- Finished implementing cutoffs and periodic boundary conditions · a8e9c99a
  Peter Eastman authored Oct 08, 2009
  
  a8e9c99a
06 Oct, 2009 2 commits
- Implemented cutoffs and periodic boundary conditions · d70147d5
  Peter Eastman authored Oct 06, 2009
  
  d70147d5
- Continuing implementation of nonbonded forces · c3125421
  Peter Eastman authored Oct 06, 2009
  
  c3125421