Commits · 117436ed3148300e53de5beb3ec949fe9895bc38 · tsoc / openmm

21 May, 2010 2 commits
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 2 commits
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
- Removed checks for implicit solvent parameter settings · 475b8fac
  Mark Friedrichs authored May 12, 2010
  
  475b8fac
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
06 May, 2010 1 commit
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 2053e2dd
  Mark Friedrichs authored May 06, 2010
  
  2053e2dd
05 May, 2010 2 commits
- nonpolar tau was missing factor of 138.935485 · 57e0e7e5
  Mark Friedrichs authored May 05, 2010
  
  57e0e7e5
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
23 Apr, 2010 1 commit
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
21 Apr, 2010 1 commit
- Converted reference implementation of Langevin integrator to use a different algorithm · 75acdad0
  Peter Eastman authored Apr 21, 2010
  
  75acdad0
14 Apr, 2010 1 commit
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

30 Mar, 2010 1 commit
- Fixed bug processing exclusions with Ewald (bug 1085) · 7482534e
  Peter Eastman authored Mar 30, 2010
  
  7482534e
05 Mar, 2010 1 commit
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
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 1 commit
- 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 1 commit
- Fixed compilation warnings on Windows · 48acdae0
  Peter Eastman authored Dec 18, 2009
  
  48acdae0
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 2 commits
- Fixed compiler warnings · 6186c067
  Peter Eastman authored Nov 19, 2009
  
  6186c067
- Fixed compilation warnings under Windows · fa818ff9
  Peter Eastman authored Nov 19, 2009
  
  fa818ff9
18 Nov, 2009 1 commit

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