Commits · 33badc47eecf6fbb92559a8c05f7c237c9f8199c · tsoc / openmm

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
- Made constrained energy minimization hopefully more robust · 420fac9c
  Peter Eastman authored Mar 16, 2012
  
  420fac9c
14 Mar, 2012 1 commit
- Added missing return values · 15f58f1a
  Peter Eastman authored Mar 14, 2012
  
  15f58f1a
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
11 Feb, 2012 1 commit
- LocalEnergyMinimizer does not move massless particles · 285a4d88
  Peter Eastman authored Feb 11, 2012
  
  285a4d88
02 Feb, 2012 1 commit
- Take virtual sites into account when identifying molecules · 71ec749c
  Peter Eastman authored Feb 02, 2012
  
  71ec749c
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
20 Jan, 2012 1 commit
- Eliminated nested classes, since SWIG didn't handle them well · d1793e5a
  Peter Eastman authored Jan 20, 2012
  
  d1793e5a
18 Jan, 2012 2 commits
- Revised the virtual site API to fix some problems with it · cbd45dca
  Peter Eastman authored Jan 18, 2012
  
  cbd45dca
- Created API for virtual sites · 6074e2e1
  Peter Eastman authored Jan 18, 2012
  
  6074e2e1
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
04 Jan, 2012 1 commit
- Minor API change to fix problem in wrapper generation · d5213882
  Peter Eastman authored Jan 04, 2012
  
  d5213882
03 Jan, 2012 1 commit
- Added methods to set variables by name · 95093334
  Peter Eastman authored Jan 03, 2012
  
  95093334
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
18 Nov, 2011 1 commit
- Energy minimizer is more robust when constraints are present · ec05f1cd
  Peter Eastman authored Nov 18, 2011
  
  ec05f1cd
10 Nov, 2011 1 commit
- Changed default scaling method for GB/VI Born radii calculation to QuinticSpline · bd8c49de
  Mark Friedrichs authored Nov 10, 2011
  
  bd8c49de
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
27 Jun, 2011 1 commit
- Added Integrator::stateChanged() · 44bfd168
  Peter Eastman authored Jun 27, 2011
  
  44bfd168
17 Jun, 2011 4 commits
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5
- Update to files corruptedd in r2814 · d2365200
  Mark Friedrichs authored Jun 17, 2011
  
  d2365200
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
03 Jun, 2011 1 commit
- Created default constructor for State · 35a4b156
  Peter Eastman authored Jun 03, 2011
  
  35a4b156
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
14 Sep, 2010 1 commit
- Setting update frequency to 0 disables MonteCarloBarostat · 7f367d00
  Peter Eastman authored Sep 14, 2010
  
  7f367d00
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

17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
15 Jul, 2010 2 commits
- Created SplineFitter · 629a9631
  Peter Eastman authored Jul 15, 2010
  
  629a9631
- MSVC does not support C99 struct initialization syntax. Workaround. · 80a36e4c
  Christopher Bruns authored Jul 15, 2010
  
  80a36e4c
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jul, 2010 1 commit
- Created LocalEnergyMinimizer · 4b061bed
  Peter Eastman authored Jul 09, 2010
  
  4b061bed
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