Commits · b69f0c15531d7d697264fcf36dc22cae626bccde · tsoc / openmm

07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
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

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
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
14 Feb, 2012 1 commit
- 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
25 Jan, 2012 1 commit
- 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
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 1 commit
- Added test for GBVIForce w/ Born radii switching · 643ea90e
  Mark Friedrichs authored Jun 24, 2011
  
  643ea90e
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
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
19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
07 Jul, 2010 1 commit
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
21 Jun, 2010 1 commit
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
16 Jun, 2010 1 commit
- Modified the algorithm for adjusting the step size of MonteCarloBarostat (see bug 1213) · 41fa177a
  Peter Eastman authored Jun 16, 2010
  
  41fa177a
12 Jun, 2010 1 commit
- Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that... · edafaced
  John Chodera authored Jun 12, 2010
```
Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that occurs in tests.  Tests now pass.
```
  edafaced
09 Jun, 2010 1 commit
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
07 Jun, 2010 1 commit
- Fixed compilation error on Windows · 803af89b
  Peter Eastman authored Jun 07, 2010
  
  803af89b
03 Jun, 2010 1 commit
- Made Ewald test cases run slightly faster · 4fd3493a
  Peter Eastman authored Jun 03, 2010
  
  4fd3493a
02 Jun, 2010 2 commits
- Added test cases to verify that CustomTorsionForce returns the angle in the right range · d84d9098
  Peter Eastman authored Jun 02, 2010
  
  d84d9098
- 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
21 May, 2010 1 commit
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608