Commits · 0307a0db5654a9092975a8392531ec7d3ed9aca0 · tsoc / openmm

15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
28 Mar, 2013 1 commit
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
23 Jan, 2013 1 commit
- Created StateBuilder as a mechanism for creating new State objects · 68b065e5
  Peter Eastman authored Jan 23, 2013
  
  68b065e5
16 Nov, 2012 1 commit
- Fixed error that required Context and Integrator to be deleted in a particular order · c775bd19
  Peter Eastman authored Nov 16, 2012
  
  c775bd19
30 Oct, 2012 1 commit
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
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
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
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
31 Jan, 2012 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
17 Jun, 2011 1 commit
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae
03 Jun, 2011 1 commit
- Created default constructor for State · 35a4b156
  Peter Eastman authored Jun 03, 2011
  
  35a4b156
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

13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
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
12 May, 2010 1 commit
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
25 Nov, 2009 1 commit

Added a version of Platform::getPlatform() that looks up platforms by name. ... · cfcebe26

Peter Eastman authored Nov 25, 2009

Added a version of Platform::getPlatform() that looks up platforms by name.  Added a Context constructor that allows platform-specific properties to be specified.

cfcebe26

22 Sep, 2009 1 commit
- Eliminated Stream and related classes, replacing their functionality with UpdateStateDataKernel. · f5aebbd4
  Peter Eastman authored Sep 22, 2009
  
  f5aebbd4
16 Jul, 2009 1 commit
- Renamed two files · b2038773
  Peter Eastman authored Jul 16, 2009
  
  b2038773
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
10 Jul, 2009 1 commit
- Changed a few method signatures to make them easier to wrap · bf3a4db6
  Peter Eastman authored Jul 10, 2009
  
  bf3a4db6
18 Jun, 2009 1 commit
- API changes to support variable time step integrators · da52d3ae
  Peter Eastman authored Jun 18, 2009
  
  da52d3ae
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Mar, 2009 1 commit
- Fixed compilation warning under Windows. · a56ce87d
  Peter Eastman authored Mar 17, 2009
  
  a56ce87d
20 Jan, 2009 1 commit
- Added getPlatform() to OpenMMContext · ff7874d7
  Peter Eastman authored Jan 20, 2009
  
  ff7874d7
19 Dec, 2008 1 commit
- OpenMMContext.reinitialize() works correctly with CudaPlatform. Also fixed an incorrect comment. · 980003cc
  Peter Eastman authored Dec 19, 2008
  
  980003cc
22 Oct, 2008 1 commit
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
11 Jun, 2008 1 commit
- Debugged memory corruption in TestFindExclusions · 77866475
  Christopher Bruns authored Jun 11, 2008
  
  77866475
22 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (kernels for StandardMMForceField are done). · 2a530882
  Peter Eastman authored Apr 22, 2008
  
  2a530882
17 Apr, 2008 1 commit

Created a test case for StandardMMForceFieldImpl's findExclusions() method. ... · 27a2456b

Peter Eastman authored Apr 17, 2008

Created a test case for StandardMMForceFieldImpl's findExclusions() method.  Fixed some bugs that it found.  Created a CMake script and configured it for building and running test cases.

27a2456b

16 Apr, 2008 2 commits
- Reorganization of the OpenMM source code · 6ddebdb2
  Peter Eastman authored Apr 16, 2008
  
  6ddebdb2
- Reorganization of the OpenMM source code · 0e879806
  Peter Eastman authored Apr 16, 2008
  
  0e879806