Commits · f3aa6be923bbd74cfd7df2ee0a9ab5b850d58313 · tsoc / openmm

09 Nov, 2009 1 commit
- Bug fix · aa4f6c62
  Peter Eastman authored Nov 09, 2009
  
  aa4f6c62
07 Nov, 2009 1 commit
- Fixed two bugs · 8365dede
  Peter Eastman authored Nov 07, 2009
  
  8365dede
06 Nov, 2009 4 commits
- Created OpenCL implementations of AndersenThermostat and BrownianIntegrator. Also fixed some bugs. · cc5467e7
  Peter Eastman authored Nov 06, 2009
  
  cc5467e7
- Fixed compilation error on AMD's OpenCL implementation · 13d89753
  Peter Eastman authored Nov 06, 2009
  
  13d89753
- Bug fix · de04cdb3
  Peter Eastman authored Nov 06, 2009
  
  de04cdb3
- 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 2 commits
- Missing registerKernelFactory() call for GB/VI force · 917a39c0
  Mark Friedrichs authored Nov 05, 2009
  
  917a39c0
- Created OpenCL implementation of CMMotionRemover. Also made a few optimizations. · f2391672
  Peter Eastman authored Nov 05, 2009
  
  f2391672
04 Nov, 2009 3 commits
- GB/VI test for Cuda platform · 9b6ddf42
  Mark Friedrichs authored Nov 04, 2009
  
  9b6ddf42
- Fixed GB/VI test · 1902a137
  Mark Friedrichs authored Nov 04, 2009
  
  1902a137
- Minor optimization · 6913676a
  Peter Eastman authored Nov 04, 2009
  
  6913676a
03 Nov, 2009 10 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
- Missing file · 6ac1a3cb
  Mark Friedrichs authored Nov 03, 2009
  
  6ac1a3cb
- Missing file · 783c2115
  Mark Friedrichs authored Nov 03, 2009
  
  783c2115
- Another missing file · f704ac01
  Mark Friedrichs authored Nov 03, 2009
  
  f704ac01
- Missing files · 29cf1500
  Mark Friedrichs authored Nov 03, 2009
  
  29cf1500
- Missing pGBVIData · b0115d73
  Mark Friedrichs authored Nov 03, 2009
  
  b0115d73
- 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
- Added support for sinh(), cosh(), and tanh() functions. · 43ebedfb
  Peter Eastman authored Nov 03, 2009
  
  43ebedfb
- 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 4 commits
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d
- Increased tolerance on test cases that failed intermittently · 986d88af
  Peter Eastman authored Oct 28, 2009
  
  986d88af
- Fixed compilation warnings under Windows · 394d29a8
  Peter Eastman authored Oct 28, 2009
  
  394d29a8
- 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
23 Oct, 2009 4 commits
- Changed PME interpolation order to 5 · 014f3406
  Peter Eastman authored Oct 23, 2009
  
  014f3406
- Fixed memory leak · 79c04efa
  Peter Eastman authored Oct 23, 2009
  
  79c04efa
- Bug fixes · a5a368d0
  Peter Eastman authored Oct 23, 2009
  
  a5a368d0
- Implemented new method for selecting Ewald and PME parameters · b5eda392
  Peter Eastman authored Oct 23, 2009
  
  b5eda392
22 Oct, 2009 1 commit
- Fixed an error on AMD's OpenCL implementation · 7e9cf94b
  Peter Eastman authored Oct 22, 2009
  
  7e9cf94b
21 Oct, 2009 1 commit
- Created OpenCL implementation of NonbondedForce that works with non-Nvidia processors · e43f14bf
  Peter Eastman authored Oct 21, 2009
  
  e43f14bf
19 Oct, 2009 2 commits
- Bug fix · 2529b922
  Peter Eastman authored Oct 19, 2009
  
  2529b922
- Optimized nonbonded kernels by inlining lots of constant quantities · d65992ea
  Peter Eastman authored Oct 19, 2009
  
  d65992ea
15 Oct, 2009 1 commit
- Bug fixes to GBSA · d3ec1d0c
  Peter Eastman authored Oct 15, 2009
  
  d3ec1d0c
14 Oct, 2009 1 commit
- Finished OpenCL implementation of GBSA (not yet fully debugged) · 2a465d40
  Peter Eastman authored Oct 14, 2009
  
  2a465d40
13 Oct, 2009 1 commit

Comparison of the forces in the Ewald/PME reference tests is disabled by... · 71d59925

Rossen Apostolov authored Oct 13, 2009

Comparison of the forces in the Ewald/PME reference tests is disabled by default. If set, they are compared to the double precision output from Gromacs.

71d59925

10 Oct, 2009 1 commit
- Began OpenCL implementation of GBSA · ffab317b
  Peter Eastman authored Oct 10, 2009
  
  ffab317b