Commits · a966a9819526d2cd7137d8ed7cb51c9f9574c2ca · tsoc / openmm

05 Dec, 2009 2 commits
- Continuing OpenCL implementation of CustomGBForce · a966a981
  Peter Eastman authored Dec 05, 2009
  
  a966a981
- Beginnings of OpenCL implementation of CustomGBForce · 51fc3bd2
  Peter Eastman authored Dec 05, 2009
  
  51fc3bd2
01 Dec, 2009 1 commit
- Changed how plugin initialization is done to avoid initialization order problems · 32946009
  Peter Eastman authored Dec 01, 2009
  
  32946009
25 Nov, 2009 4 commits
- Hack particular gccxml location for one particular nightly build machine. · d9e73e43
  Christopher Bruns authored Nov 25, 2009
```
Incorporate Normal Mode Langevin openmm code from Chris Sweet as a plugin.  (compiles on windows, but no actual testing done)
```
  d9e73e43
- Added a version of Platform::getPlatform() that looks up platforms by name. ... · cfcebe26
  Peter Eastman authored Nov 25, 2009
```
Added a version of Platform::getPlatform() that looks up platforms by name.  Added a Context constructor that allows platform-specific properties to be specified.
```
  cfcebe26
- Finished reference implementation of CustomGBForce · 3a6d79b3
  Peter Eastman authored Nov 25, 2009
  
  3a6d79b3
- Continuing implementation of CustomGBForce · 4747b0f2
  Peter Eastman authored Nov 25, 2009
  
  4747b0f2
24 Nov, 2009 1 commit
- Preliminary implementation of CustomGBForce · b5edab67
  Peter Eastman authored Nov 24, 2009
  
  b5edab67
19 Nov, 2009 5 commits
- Fixed compiler warnings · 6186c067
  Peter Eastman authored Nov 19, 2009
  
  6186c067
- Added a newline at the end of the file to make the compiler stop complaining · cd418100
  Peter Eastman authored Nov 19, 2009
  
  cd418100
- Fixed an overly strict tolerance in a test case · 87815e8c
  Peter Eastman authored Nov 19, 2009
  
  87815e8c
- Fixed compilation warnings under Windows · fa818ff9
  Peter Eastman authored Nov 19, 2009
  
  fa818ff9
- Implemented step function in custom expressions · 2f81944d
  Peter Eastman authored Nov 19, 2009
  
  2f81944d
18 Nov, 2009 10 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
- Reference platform no longer premultiplies charges by sqrt(1/4*pi*eps0). · cf7d9866
  Peter Eastman authored Nov 18, 2009
  
  cf7d9866
- Fixed some Valgrind warnings · a170606b
  Peter Eastman authored Nov 18, 2009
  
  a170606b
- Fixed compilation errors under Windows · 15899649
  Peter Eastman authored Nov 18, 2009
  
  15899649
- Custom forces in OpenCL platform support an unlimited number of parameters · 8a1641ff
  Peter Eastman authored Nov 18, 2009
  
  8a1641ff
- 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
- Change double to RealOpenMM to remove build warnings · c4b8ba2d
  Mark Friedrichs authored Nov 18, 2009
  
  c4b8ba2d
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
13 Nov, 2009 1 commit
- Eliminated use of rand() and srand(), which are not thread safe · 37b2436e
  Peter Eastman authored Nov 13, 2009
  
  37b2436e
12 Nov, 2009 7 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
- Optimization to evaluating integral powers in custom expressions · 1e52c490
  Peter Eastman authored Nov 12, 2009
  
  1e52c490
- Optimization to evaluating tabulated functions · d0ce27f1
  Peter Eastman authored Nov 12, 2009
  
  d0ce27f1
11 Nov, 2009 4 commits
- Remove doubling of nonbonded buffers for OBC & GB/VI · e09764b5
  Mark Friedrichs authored Nov 11, 2009
  
  e09764b5
- Created OpenCL implementation of CustomExternalForce. Also fixed a bug. · 67b261f6
  Peter Eastman authored Nov 11, 2009
  
  67b261f6
- Fixed a broken test case · 20e2483b
  Peter Eastman authored Nov 11, 2009
  
  20e2483b
- Created CustomExternalForce, along with the reference implementation · dc556529
  Peter Eastman authored Nov 11, 2009
  
  dc556529
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