Commits · 0d19a61c4642d78195c0b27b3dbabb1f90810f28 · tsoc / openmm

18 Nov, 2009 2 commits
- Mods to get rng to compile on Linux · 0d19a61c
  Mark Friedrichs authored Nov 18, 2009
  
  0d19a61c
- Mods to get rng to compile on Windows · 35daf780
  Mark Friedrichs authored Nov 18, 2009
  
  35daf780
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 5 commits
- Created CUDA implementation of CustomBondForce · bcbd7dc1
  Peter Eastman authored Nov 12, 2009
  
  bcbd7dc1
- Disabled building static library for CUDA plugin · 0de2ac88
  Peter Eastman authored Nov 12, 2009
  
  0de2ac88
- Set private entries for integrators · 0a38a824
  Mark Friedrichs authored Nov 12, 2009
  
  0a38a824
- Initialized prevTemp, prevFriction, prevStepSize · 0d29e962
  Mark Friedrichs authored Nov 12, 2009
  
  0d29e962
- Removed reference to srand()/rand() due to thread-safety concerns; · c3c6724a
  Mark Friedrichs authored Nov 12, 2009
```
replaced w/ the "KISS" (Keep It Simple Stupid) random number generator implemented in rng.h & rng.cpp
```
  c3c6724a
11 Nov, 2009 1 commit
- Remove doubling of nonbonded buffers for OBC & GB/VI · e09764b5
  Mark Friedrichs authored Nov 11, 2009
  
  e09764b5
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
05 Nov, 2009 1 commit
- Missing registerKernelFactory() call for GB/VI force · 917a39c0
  Mark Friedrichs authored Nov 05, 2009
  
  917a39c0
04 Nov, 2009 1 commit
- GB/VI test for Cuda platform · 9b6ddf42
  Mark Friedrichs authored Nov 04, 2009
  
  9b6ddf42
03 Nov, 2009 9 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
28 Oct, 2009 3 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
23 Oct, 2009 3 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
- Implemented new method for selecting Ewald and PME parameters · b5eda392
  Peter Eastman authored Oct 23, 2009
  
  b5eda392
15 Oct, 2009 1 commit
- Bug fixes to GBSA · d3ec1d0c
  Peter Eastman authored Oct 15, 2009
  
  d3ec1d0c
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
06 Oct, 2009 1 commit
- Minor improvements to speed and accuracy · 1acb7fa9
  Peter Eastman authored Oct 06, 2009
  
  1acb7fa9
30 Sep, 2009 1 commit
- Bug fixes and simplifications to integration · 4c489434
  Peter Eastman authored Sep 30, 2009
  
  4c489434
23 Sep, 2009 1 commit
- Minor optimization · dca7d339
  Peter Eastman authored Sep 23, 2009
  
  dca7d339
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
19 Sep, 2009 1 commit
- Restructured how force and energy computations are done to make it easier to... · 25af59f8
  Peter Eastman authored Sep 19, 2009
```
Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform
```
  25af59f8
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c