Commits · 96db6b14b1d098b4797b1502e46a696ecb119748 · tsoc / openmm

05 Feb, 2010 1 commit
- Bug fix in CustomAngleForce · 96db6b14
  Peter Eastman authored Feb 05, 2010
  
  96db6b14
03 Feb, 2010 1 commit
- Fixed bug in AndersenThermostat · 44b26295
  Peter Eastman authored Feb 03, 2010
  
  44b26295
02 Feb, 2010 1 commit
- Created CUDA implementation of CustomTorsionForce · 35c67140
  Peter Eastman authored Feb 02, 2010
  
  35c67140
29 Jan, 2010 1 commit
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
28 Jan, 2010 1 commit
- Bug fix · 0cb87771
  Peter Eastman authored Jan 28, 2010
  
  0cb87771
13 Jan, 2010 2 commits
- Another attempt at getting device selection to work correctly on all platforms · 7c35e413
  Peter Eastman authored Jan 13, 2010
  
  7c35e413
- cudaThreadExit() was not being called, which caused failures on some platforms · a163706b
  Peter Eastman authored Jan 13, 2010
  
  a163706b
12 Jan, 2010 1 commit
- Fix for calculation of RB angle · f38f956d
  Mark Friedrichs authored Jan 12, 2010
  
  f38f956d
06 Jan, 2010 1 commit
- Fixed compilation warnings under Windows · a39126ab
  Peter Eastman authored Jan 06, 2010
  
  a39126ab
05 Jan, 2010 1 commit
- erf() and erfc() can appear in expressions · 5c24a611
  Peter Eastman authored Jan 05, 2010
  
  5c24a611
15 Dec, 2009 1 commit
- Improved accuracy of torsions for small angles in CUDA and OpenCL platforms · 1e216bbc
  Peter Eastman authored Dec 15, 2009
  
  1e216bbc
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

09 Dec, 2009 1 commit
- Increased the allowed size of custom expressions. Also fixed one failing test case. · bed943bd
  Peter Eastman authored Dec 09, 2009
  
  bed943bd
19 Nov, 2009 2 commits
- Added a newline at the end of the file to make the compiler stop complaining · cd418100
  Peter Eastman authored Nov 19, 2009
  
  cd418100
- Implemented step function in custom expressions · 2f81944d
  Peter Eastman authored Nov 19, 2009
  
  2f81944d
18 Nov, 2009 6 commits
- Mods to get Free energy plugin libs to compile on Windows; still problem w/... · 98c26853
  Mark Friedrichs authored Nov 18, 2009
```
Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu
and hence OpenMMFreeEnergyCuda lib
```
  98c26853
- Fixed some Valgrind warnings · a170606b
  Peter Eastman authored Nov 18, 2009
  
  a170606b
- Clean up to remove warning · b321a758
  Mark Friedrichs authored Nov 18, 2009
  
  b321a758
- Mods for Windows · b8019839
  Mark Friedrichs authored Nov 18, 2009
  
  b8019839
- 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 2 commits
- Created CUDA implementation of CustomExternalForce · 77d3b647
  Peter Eastman authored Nov 17, 2009
  
  77d3b647
- 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 2 commits
- Created CUDA implementation of CustomBondForce · bcbd7dc1
  Peter Eastman authored Nov 12, 2009
  
  bcbd7dc1
- 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
03 Nov, 2009 7 commits
- 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 2 commits
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d
- Fixed compilation warnings under Windows · 394d29a8
  Peter Eastman authored Oct 28, 2009
  
  394d29a8
23 Oct, 2009 2 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
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
06 Oct, 2009 1 commit
- Minor improvements to speed and accuracy · 1acb7fa9
  Peter Eastman authored Oct 06, 2009
  
  1acb7fa9