Commits · 56f05a6c6926cc3f69063df0e1789e459e6c76c5 · tsoc / openmm

13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
22 Jun, 2010 1 commit
- Fixed error reported by Valgrind. · 7e2f9504
  Peter Eastman authored Jun 22, 2010
  
  7e2f9504
21 Jun, 2010 1 commit
- Added missing chain rule terms to CustomGBForce · a28c8cf6
  Peter Eastman authored Jun 21, 2010
  
  a28c8cf6
09 Jun, 2010 2 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
02 Jun, 2010 1 commit
- 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
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 1 commit
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
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
05 May, 2010 1 commit
- 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
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
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
18 Dec, 2009 1 commit
- Fixed compilation warnings on Windows · 48acdae0
  Peter Eastman authored Dec 18, 2009
  
  48acdae0
11 Dec, 2009 2 commits
- 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 2 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
- 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 2 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
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 2 commits
- Created OpenCL implementation of CustomExternalForce. Also fixed a bug. · 67b261f6
  Peter Eastman authored Nov 11, 2009
  
  67b261f6
- Created CustomExternalForce, along with the reference implementation · dc556529
  Peter Eastman authored Nov 11, 2009
  
  dc556529
10 Nov, 2009 1 commit
- Created CustomBondForce, along with the reference implementation · 3eb561ad
  Peter Eastman authored Nov 10, 2009
  
  3eb561ad
03 Nov, 2009 1 commit

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

28 Oct, 2009 1 commit
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d