Commits · 70ca43ad7bc100cc403e121af15a695abf144529 · tsoc / openmm

14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 1 commit
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
07 May, 2010 2 commits
- Expanded test cases for CustomGBForce · c742d7ff
  Peter Eastman authored May 07, 2010
  
  c742d7ff
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
06 May, 2010 1 commit
- Factor of 1/(4*pi*eps0) does not belong in GB/VI nonpolar term · ba23b627
  Mark Friedrichs authored May 06, 2010
  
  ba23b627
05 May, 2010 3 commits
- Added include to get TestReferenceCustomGBForce to compile on Windows. · 0094d14b
  Christopher Bruns authored May 05, 2010
  
  0094d14b
- Added GB/VI test caes · 35be4eb2
  Mark Friedrichs authored May 05, 2010
  
  35be4eb2
- 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
20 Apr, 2010 1 commit
- Started making some improvements to installer behavior. · 86fc3001
  Christopher Bruns authored Apr 20, 2010
```
Including installing Test<Platform>HarmonicBondForce tests.
```
  86fc3001
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
14 Apr, 2010 1 commit
- 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

29 Mar, 2010 1 commit
- Fixed compilation error under some versions of gcc · 22736b07
  Peter Eastman authored Mar 29, 2010
  
  22736b07
05 Mar, 2010 1 commit
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
04 Mar, 2010 1 commit
- Bug fixes · 00b5aa4d
  Peter Eastman authored Mar 04, 2010
  
  00b5aa4d
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
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
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 2 commits
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
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

25 Nov, 2009 2 commits
- Finished reference implementation of CustomGBForce · 3a6d79b3
  Peter Eastman authored Nov 25, 2009
  
  3a6d79b3
- Continuing implementation of CustomGBForce · 4747b0f2
  Peter Eastman authored Nov 25, 2009
  
  4747b0f2
24 Nov, 2009 1 commit
- Preliminary implementation of CustomGBForce · b5edab67
  Peter Eastman authored Nov 24, 2009
  
  b5edab67
19 Nov, 2009 1 commit
- Fixed an overly strict tolerance in a test case · 87815e8c
  Peter Eastman authored Nov 19, 2009
  
  87815e8c
18 Nov, 2009 1 commit
- Fixed compilation errors under Windows · 15899649
  Peter Eastman authored Nov 18, 2009
  
  15899649
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 3 commits
- Created OpenCL implementation of CustomExternalForce. Also fixed a bug. · 67b261f6
  Peter Eastman authored Nov 11, 2009
  
  67b261f6
- Fixed a broken test case · 20e2483b
  Peter Eastman authored Nov 11, 2009
  
  20e2483b
- Created CustomExternalForce, along with the reference implementation · dc556529
  Peter Eastman authored Nov 11, 2009
  
  dc556529
10 Nov, 2009 2 commits
- Created OpenCL implementation of CustomBondForce · 1f6802f9
  Peter Eastman authored Nov 10, 2009
  
  1f6802f9
- Created CustomBondForce, along with the reference implementation · 3eb561ad
  Peter Eastman authored Nov 10, 2009
  
  3eb561ad
04 Nov, 2009 1 commit
- Fixed GB/VI test · 1902a137
  Mark Friedrichs authored Nov 04, 2009
  
  1902a137
03 Nov, 2009 2 commits

dded GB/VI to Cuda platform · 7a36f461

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

7a36f461

A few optimizations. Also added a new test case. · 48d93893
Peter Eastman authored Nov 03, 2009

48d93893

28 Oct, 2009 1 commit
- Increased tolerance on test cases that failed intermittently · 986d88af
  Peter Eastman authored Oct 28, 2009
  
  986d88af