Commits · 188bf2ef6ab5deb98625e2ae3046ac5764c7b641 · tsoc / openmm

11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 2 commits
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
28 Mar, 2012 1 commit
- Reciprocal space force group defaults to "same as direct space force group" · 5b5e2cb6
  Peter Eastman authored Mar 28, 2012
  
  5b5e2cb6
14 Mar, 2012 1 commit
- Fixed a minor mistake in documentation · 60d22019
  Peter Eastman authored Mar 14, 2012
  
  60d22019
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 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
09 Feb, 2012 1 commit
- Added OPENMM_EXPORT to throwException() declaration for Windows builds · 4ae53b55
  Mark Friedrichs authored Feb 09, 2012
  
  4ae53b55
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 1 commit
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
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
11 Jan, 2012 1 commit
- Fixed incorrect comments · 08021b4e
  Peter Eastman authored Jan 11, 2012
  
  08021b4e
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
17 Dec, 2011 1 commit
- Fixed Python API builder to handle CustomIntegrator · 4ca69ecc
  Peter Eastman authored Dec 17, 2011
  
  4ca69ecc
15 Dec, 2011 1 commit
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
13 Oct, 2011 1 commit
- Implemented == and != operators for Vec3 · 0ba49469
  Peter Eastman authored Oct 13, 2011
  
  0ba49469
06 Jul, 2011 2 commits
- GBVIForce::BornRadiusScalingMethod -> BornRadiusScalingMethod · c2c1e51d
  Mark Friedrichs authored Jul 06, 2011
  
  c2c1e51d
- Fixed documentation for GBVIForce · 881d5570
  Mark Friedrichs authored Jul 06, 2011
  
  881d5570
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
30 Sep, 2010 1 commit
- Removed unused field · 6a36e240
  Peter Eastman authored Sep 30, 2010
  
  6a36e240
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22
23 Sep, 2010 1 commit
- Fixed a method that was incorrectly not marked const · d350fb55
  Peter Eastman authored Sep 23, 2010
  
  d350fb55
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
13 Aug, 2010 1 commit
- Fixed a compilation error · 1fde85e7
  Peter Eastman authored Aug 13, 2010
  
  1fde85e7