Commits · bcbd7dc1ae76033fb60e48463a705c65de151b30 · tsoc / openmm

12 Nov, 2009 4 commits
- Created CUDA implementation of CustomBondForce · bcbd7dc1
  Peter Eastman authored Nov 12, 2009
  
  bcbd7dc1
- 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 1 commit
- 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
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 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
06 Oct, 2009 1 commit
- Minor improvements to speed and accuracy · 1acb7fa9
  Peter Eastman authored Oct 06, 2009
  
  1acb7fa9
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
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
11 Sep, 2009 2 commits
- Optimized CUDA implementation of CustomNonbondedForce · 77f2d93b
  Peter Eastman authored Sep 11, 2009
  
  77f2d93b
- Bug fix. · 39ca36ee
  Peter Eastman authored Sep 11, 2009
  
  39ca36ee
10 Sep, 2009 1 commit
- Revised method for selecting the PME mesh spacing · d5bbd1fc
  Peter Eastman authored Sep 10, 2009
  
  d5bbd1fc
09 Sep, 2009 4 commits
- Minor bug fix · 20d87761
  Peter Eastman authored Sep 09, 2009
  
  20d87761
- Bug fix. · dc91a24e
  Peter Eastman authored Sep 09, 2009
  
  dc91a24e
- Bug fix. · 5ada4eb6
  Peter Eastman authored Sep 09, 2009
  
  5ada4eb6
- Reduced memory use for PME. · d5cc0fba
  Peter Eastman authored Sep 09, 2009
  
  d5cc0fba
08 Sep, 2009 1 commit
- Optimizations to PME. · dc677fac
  Peter Eastman authored Sep 08, 2009
  
  dc677fac
03 Sep, 2009 3 commits
- Optimizations to PME direct space calculation. Also added code for PME with GBSA. · 24148147
  Peter Eastman authored Sep 03, 2009
  
  24148147
- Work around two different "PI" finding problems on Windows XP with Visual Studio Express 9 (2008) · f92c61b0
  Christopher Bruns authored Sep 03, 2009
  
  f92c61b0
- Implemented a new (much faster) charge spreading algorithm for PME · 68ec5df7
  Peter Eastman authored Sep 03, 2009
  
  68ec5df7
01 Sep, 2009 1 commit
- Optimizations for PME · 125e52ae
  Peter Eastman authored Sep 01, 2009
  
  125e52ae
28 Aug, 2009 2 commits
- Very early stages of optimizing PME · 29d3e54c
  Peter Eastman authored Aug 28, 2009
  
  29d3e54c
- Completed preliminary CUDA implementation of PME · 72f2205a
  Peter Eastman authored Aug 28, 2009
  
  72f2205a