Commits · 16ea7c7544e3a106a25b35fd3d97a96e54057fbe · tsoc / openmm

11 Feb, 2010 1 commit
- Test cases which may occasionally fail say so in the error message. · 16ea7c75
  Peter Eastman authored Feb 11, 2010
  
  16ea7c75
10 Feb, 2010 2 commits
- BrownianIntegrator scales the friction coefficient by the mass · a34610da
  Peter Eastman authored Feb 10, 2010
  
  a34610da
- Removed some obsolete code · e0821a82
  Peter Eastman authored Feb 10, 2010
  
  e0821a82
05 Feb, 2010 1 commit
- Windows complains about ambiguity is pow() arguments now that we are using double · cd8bf0f2
  Mark Friedrichs authored Feb 05, 2010
  
  cd8bf0f2
04 Feb, 2010 1 commit
- Removed methods w/ hardwired float definitions · c29a3322
  Mark Friedrichs authored Feb 04, 2010
  
  c29a3322
03 Feb, 2010 1 commit
- Reference platform uses double precision · 160a491e
  Peter Eastman authored Feb 03, 2010
  
  160a491e
02 Feb, 2010 1 commit

Updated to allow compilation in both float & double · d0bf8a0f

Mark Friedrichs authored Feb 02, 2010

Code surrounding 'RealOpenMMType == 0' will be removed 
once confirmed free-energy plugin code does not break

d0bf8a0f

30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 2 commits
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
13 Jan, 2010 1 commit
- Remove unused methods · 030ef272
  Mark Friedrichs authored Jan 13, 2010
  
  030ef272
18 Dec, 2009 2 commits
- Fixed compilation warnings on Windows · 48acdae0
  Peter Eastman authored Dec 18, 2009
  
  48acdae0
- Bug fixes · 3e0925fe
  Peter Eastman authored Dec 18, 2009
  
  3e0925fe
11 Dec, 2009 3 commits
- 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
- Fixed compilation warnings on Windows · 2f921936
  Peter Eastman authored Dec 11, 2009
  
  2f921936
- Hopefully improved the accuracy of torsion calculations · 3f248310
  Peter Eastman authored Dec 11, 2009
  
  3f248310
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 3 commits
- Fixed compiler warnings · 6186c067
  Peter Eastman authored Nov 19, 2009
  
  6186c067
- 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
18 Nov, 2009 4 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 compilation errors under Windows · 15899649
  Peter Eastman authored Nov 18, 2009
  
  15899649
- Change double to RealOpenMM to remove build warnings · c4b8ba2d
  Mark Friedrichs authored Nov 18, 2009
  
  c4b8ba2d
17 Nov, 2009 1 commit

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

11 Nov, 2009 3 commits
- 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
04 Nov, 2009 1 commit
- Fixed GB/VI test · 1902a137
  Mark Friedrichs authored Nov 04, 2009
  
  1902a137
03 Nov, 2009 2 commits

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

A few optimizations. Also added a new test case. · 48d93893
Peter Eastman authored Nov 03, 2009

48d93893

28 Oct, 2009 2 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
23 Oct, 2009 1 commit
- Changed PME interpolation order to 5 · 014f3406
  Peter Eastman authored Oct 23, 2009
  
  014f3406