Commits · b723e4af33f244f286a8586670754c7f548fc075 · tsoc / openmm

22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
30 Oct, 2012 2 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- Added AMOEBA PME for Reference platoform · 85eeb490
  Mark Friedrichs authored Oct 30, 2012
  
  85eeb490
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
12 Jul, 2012 1 commit
- Fixed a memory leak · a90c90e2
  Peter Eastman authored Jul 12, 2012
  
  a90c90e2
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 1 commit
- 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
21 Feb, 2012 1 commit
- Fixed error in applying constraints · a73e6132
  Peter Eastman authored Feb 21, 2012
  
  a73e6132
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 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
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 1 commit
- Tony's changes to fix errors on Windows · 832794f5
  Peter Eastman authored Jan 25, 2012
  
  832794f5
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
11 Jan, 2012 1 commit
- Fixed bug in velocity constraints · 8819c217
  Peter Eastman authored Jan 11, 2012
  
  8819c217
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