Commits · fb48658f4cf2dda1d8dd7c908770c9f25078e9b9 · tsoc / openmm

11 Dec, 2012 1 commit
- Added a missing const keyword · fb48658f
  Peter Eastman authored Dec 11, 2012
  
  fb48658f
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
24 Oct, 2012 1 commit
- Minor fixes and cleanup · e479d792
  Peter Eastman authored Oct 24, 2012
  
  e479d792
27 Jun, 2012 1 commit
- Fixed errors in which destructors were executed in the wrong order · 9353e464
  Peter Eastman authored Jun 27, 2012
  
  9353e464
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 Apr, 2012 1 commit
- Updated version number to 4.1 · bc6e8fa9
  Peter Eastman authored Apr 07, 2012
  
  bc6e8fa9
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

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 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
25 Jan, 2012 1 commit
- Tony's changes to fix errors on Windows · 832794f5
  Peter Eastman authored Jan 25, 2012
  
  832794f5
15 Dec, 2011 1 commit
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
02 Nov, 2011 1 commit
- Updated version number to 4.0 · 0abe528f
  Peter Eastman authored Nov 02, 2011
  
  0abe528f
08 Jul, 2011 1 commit
- Updated version number to 3.1 · 5705b8db
  Peter Eastman authored Jul 08, 2011
  
  5705b8db
22 Apr, 2011 1 commit
- Checked in a file that got missed in the last checkin · c8526dfc
  Peter Eastman authored Apr 22, 2011
  
  c8526dfc
22 Mar, 2011 1 commit
- Updated version number to 3.0 · 1a50d0c1
  Peter Eastman authored Mar 22, 2011
  
  1a50d0c1
18 Feb, 2011 1 commit

Fixed Linux compilation error. Since dlopen() doesn't support RTLD_FIRST on... · e34f0b33

Peter Eastman authored Feb 18, 2011

Fixed Linux compilation error.  Since dlopen() doesn't support RTLD_FIRST on Linux, both plugin initializer functions are now mandatory.

e34f0b33

07 Feb, 2011 1 commit
- Fixed a bug that caused platforms to be registered twice if another plugin linked to them · ffcf55d9
  Peter Eastman authored Feb 07, 2011
  
  ffcf55d9
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
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jun, 2010 1 commit
- Added Platform::getOpenMMVersion(). · a8a36d75
  Peter Eastman authored Jun 09, 2010
  
  a8a36d75
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
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 1 commit
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
05 Jan, 2010 1 commit
- Improvements to Doxygen generation · a46c15a3
  Peter Eastman authored Jan 05, 2010
  
  a46c15a3
11 Dec, 2009 1 commit
- Fixed compilation warnings on Windows · 2f921936
  Peter Eastman authored Dec 11, 2009
  
  2f921936
02 Dec, 2009 1 commit
- Reworked plugin initialization again to remove non-threadsafe behavior · e1b9275e
  Peter Eastman authored Dec 02, 2009
  
  e1b9275e
01 Dec, 2009 3 commits
- Fixed a compilation error under Windows · 535710ec
  Peter Eastman authored Dec 01, 2009
  
  535710ec
- Renamed getPlatform() to getPlatformByName() · ab31a17d
  Peter Eastman authored Dec 01, 2009
  
  ab31a17d
- Changed how plugin initialization is done to avoid initialization order problems · 32946009
  Peter Eastman authored Dec 01, 2009
  
  32946009
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