Commits · f6b12a6606b1f0d74061b99b4fe661ca06363a9d · tsoc / openmm

04 Feb, 2010 1 commit
- Custom force mods · f6b12a66
  Mark Friedrichs authored Feb 04, 2010
  
  f6b12a66
02 Feb, 2010 1 commit
- Created CUDA implementation of CustomTorsionForce · 35c67140
  Peter Eastman authored Feb 02, 2010
  
  35c67140
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 1 commit
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
14 Jan, 2010 1 commit
- Added computation of average relative delta · 390b73ff
  Mark Friedrichs authored Jan 14, 2010
  
  390b73ff
13 Jan, 2010 1 commit
- cudaThreadExit() was not being called, which caused failures on some platforms · a163706b
  Peter Eastman authored Jan 13, 2010
  
  a163706b
12 Jan, 2010 1 commit
- Added average delta to output · 82e0bd2f
  Mark Friedrichs authored Jan 12, 2010
  
  82e0bd2f
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

18 Nov, 2009 1 commit
- Fixed compilation errors under Windows · 15899649
  Peter Eastman authored Nov 18, 2009
  
  15899649
17 Nov, 2009 3 commits
- Created CUDA implementation of CustomExternalForce · 77d3b647
  Peter Eastman authored Nov 17, 2009
  
  77d3b647
- 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
```
Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.
```
  70015b75
12 Nov, 2009 1 commit
- Created CUDA implementation of CustomBondForce · bcbd7dc1
  Peter Eastman authored Nov 12, 2009
  
  bcbd7dc1
10 Nov, 2009 1 commit
- Created OpenCL implementation of CustomBondForce · 1f6802f9
  Peter Eastman authored Nov 10, 2009
  
  1f6802f9
04 Nov, 2009 1 commit
- GB/VI test for Cuda platform · 9b6ddf42
  Mark Friedrichs authored Nov 04, 2009
  
  9b6ddf42
03 Nov, 2009 3 commits

Fixes to make Windows happier · fb249907
Mark Friedrichs authored Nov 03, 2009

fb249907
Added toggle for FreeEnergy plugin tests · 62433abd
Mark Friedrichs authored Nov 03, 2009

62433abd

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

28 Oct, 2009 1 commit
- Increased tolerance on test cases that failed intermittently · 986d88af
  Peter Eastman authored Oct 28, 2009
  
  986d88af
23 Oct, 2009 1 commit
- Implemented new method for selecting Ewald and PME parameters · b5eda392
  Peter Eastman authored Oct 23, 2009
  
  b5eda392
08 Oct, 2009 1 commit
- Bug fix · fe144750
  Peter Eastman authored Oct 08, 2009
  
  fe144750
07 Oct, 2009 1 commit
- New test systems for Ewald/PME methods. · 6b0b0a26
  Rossen Apostolov authored Oct 07, 2009
  
  6b0b0a26
30 Sep, 2009 1 commit
- Bug fixes and simplifications to integration · 4c489434
  Peter Eastman authored Sep 30, 2009
  
  4c489434
22 Sep, 2009 1 commit
- Eliminated Stream and related classes, replacing their functionality with UpdateStateDataKernel. · f5aebbd4
  Peter Eastman authored Sep 22, 2009
  
  f5aebbd4
21 Sep, 2009 1 commit
- New tests for Ewald and PME on both Reference and Cuda platforms. · 68ef42c0
  Rossen Apostolov authored Sep 21, 2009
  
  68ef42c0
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c
25 Aug, 2009 1 commit
- Fixed build errors on GCC 4.3 · cc5c1492
  Peter Eastman authored Aug 25, 2009
  
  cc5c1492
21 Aug, 2009 2 commits
- Implemented tabulated functions in CUDA platform · 73c0da63
  Peter Eastman authored Aug 21, 2009
  
  73c0da63
- Removed reference to OpenMMContext · 2eff991e
  Mark Friedrichs authored Aug 21, 2009
```
Check dot product between Reference and Cuda forces 
Redid output
```
  2eff991e
20 Aug, 2009 1 commit
- Mods required for Windows · 0a930401
  Mark Friedrichs authored Aug 20, 2009
  
  0a930401
19 Aug, 2009 3 commits
- Missing argument for TestCudaUsingParameterFile test · 6bfd7ab8
  Mark Friedrichs authored Aug 19, 2009
  
  6bfd7ab8
- Added tests based on parameter files · b04bb22c
  Mark Friedrichs authored Aug 19, 2009
  
  b04bb22c
- Fixed a bug in identifying molecules · 64be7b68
  Peter Eastman authored Aug 19, 2009
  
  64be7b68
17 Aug, 2009 1 commit
- Changes to fix compilation errors under Windows · 49aa594d
  Peter Eastman authored Aug 17, 2009
  
  49aa594d
11 Aug, 2009 3 commits
- Implemented CUDA calculation for Ewald energy · 12737efd
  Peter Eastman authored Aug 11, 2009
  
  12737efd
- Completed CUDA implementation of CustomNonbondedForce · 78c26f71
  Peter Eastman authored Aug 11, 2009
  
  78c26f71
- Continuing CUDA implementation of CustomNonbondedForce · a3464898
  Peter Eastman authored Aug 11, 2009
  
  a3464898
08 Aug, 2009 1 commit
- Simplified and optimized calculation of energies · 0541e749
  Peter Eastman authored Aug 08, 2009
  
  0541e749
06 Aug, 2009 1 commit
- Began CUDA implementation of CustomNonbondedForce · c9bf6eee
  Peter Eastman authored Aug 06, 2009
  
  c9bf6eee
17 Jul, 2009 1 commit
- Created CUDA implementation of VariableLangevinIntegrator · bc00090d
  Peter Eastman authored Jul 17, 2009
  
  bc00090d