Commits · 6b25abb3c36415e70e1983b0eb145da63edc085a · tsoc / openmm

02 Jun, 2010 2 commits
- Added test cases to verify that CustomTorsionForce returns the angle in the right range · d84d9098
  Peter Eastman authored Jun 02, 2010
  
  d84d9098
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 3 commits
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
- 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 2 commits
- Expanded test cases for CustomGBForce · c742d7ff
  Peter Eastman authored May 07, 2010
  
  c742d7ff
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
06 May, 2010 2 commits
- Factor of 1/(4*pi*eps0) does not belong in GB/VI nonpolar term · ba23b627
  Mark Friedrichs authored May 06, 2010
  
  ba23b627
- 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 4 commits
- Added include to get TestReferenceCustomGBForce to compile on Windows. · 0094d14b
  Christopher Bruns authored May 05, 2010
  
  0094d14b
- nonpolar tau was missing factor of 138.935485 · 57e0e7e5
  Mark Friedrichs authored May 05, 2010
  
  57e0e7e5
- Added GB/VI test caes · 35be4eb2
  Mark Friedrichs authored May 05, 2010
  
  35be4eb2
- 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
20 Apr, 2010 1 commit
- Started making some improvements to installer behavior. · 86fc3001
  Christopher Bruns authored Apr 20, 2010
```
Including installing Test<Platform>HarmonicBondForce tests.
```
  86fc3001
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
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
29 Mar, 2010 1 commit
- Fixed compilation error under some versions of gcc · 22736b07
  Peter Eastman authored Mar 29, 2010
  
  22736b07
05 Mar, 2010 1 commit
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
04 Mar, 2010 1 commit
- Bug fixes · 00b5aa4d
  Peter Eastman authored Mar 04, 2010
  
  00b5aa4d
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
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