Commits · 99cebd08f8949f4984fe862601046e89620678d2 · tsoc / openmm

07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 2 commits
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
20 Mar, 2012 1 commit
- Tolerate round-off error when checking the box size against the cutoff distance · 56766760
  Peter Eastman authored Mar 20, 2012
  
  56766760
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

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