Commits · 801c43ee422da26aeca82f74a3dd201e53f37d2a · tsoc / openmm

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
24 Jun, 2011 1 commit
- 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
21 Mar, 2011 1 commit
- Include files added for gcc 4.3 · 17ab416a
  Mark Friedrichs authored Mar 21, 2011
  
  17ab416a
17 Mar, 2011 1 commit
- Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values · 8086b201
  Peter Eastman authored Mar 17, 2011
  
  8086b201
16 Mar, 2011 1 commit
- Deleted lots of obsolete code · 51475608
  Peter Eastman authored Mar 16, 2011
  
  51475608
20 Jan, 2011 1 commit
- Fixed compilation error · 07f8d5ce
  Peter Eastman authored Jan 20, 2011
  
  07f8d5ce
04 Jan, 2011 1 commit
- Continuing refactoring of the reference platform · c27f5d1f
  Peter Eastman authored Jan 04, 2011
  
  c27f5d1f
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
12 Aug, 2010 1 commit

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... · a711ce2a

Peter Eastman authored Aug 12, 2010

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

a711ce2a

21 Jul, 2010 2 commits
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
19 Jul, 2010 2 commits
- Fixed incorrect fix for Windows compilation problems · 7ee0076d
  Peter Eastman authored Jul 19, 2010
  
  7ee0076d
- Various MSVC build issues: · 593d359c
  Christopher Bruns authored Jul 19, 2010
```
  sqrt of an integer is ambiguous
  methods declared to return a value must return a value
```
  593d359c
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6