Commits · 420fac9c95440ca70fe9184884c94baa65b51afb · tsoc / openmm

16 Mar, 2012 1 commit
- NonbondedForce sometimes included energy terms that weren't appropriate to the... · 73b4405a
  Peter Eastman authored Mar 16, 2012
```
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
```
  73b4405a
14 Mar, 2012 2 commits
- Inverse mass was initialized incorrectly · d2fbd46b
  Peter Eastman authored Mar 14, 2012
  
  d2fbd46b
- Removed an unused field · 84b5dc78
  Peter Eastman authored Mar 14, 2012
  
  84b5dc78
02 Mar, 2012 1 commit
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
24 Feb, 2012 1 commit
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
21 Feb, 2012 1 commit
- Fixed error in applying constraints · a73e6132
  Peter Eastman authored Feb 21, 2012
  
  a73e6132
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
14 Feb, 2012 2 commits
- Reduced unnecessary force evaluations with multiple time step integrators · 85636c52
  Peter Eastman authored Feb 14, 2012
  
  85636c52
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
31 Jan, 2012 2 commits
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
26 Jan, 2012 2 commits
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
- Tony's changes to error handling in the CUDA platform so it throws exceptions... · 55081e21
  Peter Eastman authored Jan 26, 2012
```
Tony's changes to error handling in the CUDA platform so it throws exceptions instead of calling exit()
```
  55081e21
25 Jan, 2012 2 commits
- Tony's changes to fix errors on Windows · 832794f5
  Peter Eastman authored Jan 25, 2012
  
  832794f5
- OpenCL implementation of virtual sites · 94ecc958
  Peter Eastman authored Jan 25, 2012
  
  94ecc958
20 Jan, 2012 1 commit
- Eliminated nested classes, since SWIG didn't handle them well · d1793e5a
  Peter Eastman authored Jan 20, 2012
  
  d1793e5a
19 Jan, 2012 1 commit
- Implemented virtual sites for reference platform · fd01aa58
  Peter Eastman authored Jan 19, 2012
  
  fd01aa58
13 Jan, 2012 1 commit
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
12 Jan, 2012 1 commit
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
11 Jan, 2012 1 commit
- Fixed bug in velocity constraints · 8819c217
  Peter Eastman authored Jan 11, 2012
  
  8819c217
06 Jan, 2012 1 commit
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0
16 Dec, 2011 1 commit
- Implemented velocity constraints for CustomIntegrator · 50154b8b
  Peter Eastman authored Dec 16, 2011
  
  50154b8b
15 Dec, 2011 1 commit
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
17 Nov, 2011 1 commit
- Edit to remove Windows warnings · 1c2c661b
  Mark Friedrichs authored Nov 17, 2011
  
  1c2c661b
14 Nov, 2011 1 commit
- Bug fix got GBVI force · 9e56b300
  Mark Friedrichs authored Nov 14, 2011
  
  9e56b300
09 Nov, 2011 1 commit
- Added diagnostic method to GBVI · f0cfae42
  Mark Friedrichs authored Nov 09, 2011
  
  f0cfae42
08 Nov, 2011 2 commits
- Added missing include file · 65f48926
  Mark Friedrichs authored Nov 08, 2011
  
  65f48926
- Minor edits · c9bb9746
  Mark Friedrichs authored Nov 08, 2011
  
  c9bb9746
25 Oct, 2011 1 commit
- Clean code and several bug fixes to GB/VI and Obc for nonbonded methods w/ cutoffs · b9d12c46
  Mark Friedrichs authored Oct 25, 2011
  
  b9d12c46
20 Oct, 2011 1 commit
- Added some missing Windows EXPORTs · 7334bd9e
  Peter Eastman authored Oct 20, 2011
  
  7334bd9e
05 Oct, 2011 1 commit
- Cleaned up code · 326627a8
  Mark Friedrichs authored Oct 05, 2011
  
  326627a8
27 Jul, 2011 1 commit
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa
19 Jul, 2011 1 commit
- Fixed compilation error on Windows · aa6b055b
  Peter Eastman authored Jul 19, 2011
  
  aa6b055b
29 Jun, 2011 1 commit
- Give a proper error message if the user tries to create a context with no particles · cd93e5e0
  Peter Eastman authored Jun 29, 2011
  
  cd93e5e0
24 Jun, 2011 2 commits
- Added test for GBVIForce w/ Born radii switching · 643ea90e
  Mark Friedrichs authored Jun 24, 2011
  
  643ea90e
- Added Born radii switching for GBVI · 6c15e603
  Mark Friedrichs authored Jun 24, 2011
  
  6c15e603
01 Jun, 2011 1 commit
- Initial implementation of RPMD plugin · 18a837c0
  Peter Eastman authored Jun 01, 2011
  
  18a837c0
25 May, 2011 1 commit
- Added missing const qualifier · 92766e8a
  Peter Eastman authored May 25, 2011
  
  92766e8a
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
21 Mar, 2011 1 commit
- Include files added for gcc 4.3 · 17ab416a
  Mark Friedrichs authored Mar 21, 2011
  
  17ab416a