Commits · 5b5ddfbfbd3f1e61d8f87e81ed466f6e7c35691e · tsoc / openmm

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

24 Nov, 2009 1 commit
- Preliminary implementation of CustomGBForce · b5edab67
  Peter Eastman authored Nov 24, 2009
  
  b5edab67
11 Nov, 2009 1 commit
- Created CustomExternalForce, along with the reference implementation · dc556529
  Peter Eastman authored Nov 11, 2009
  
  dc556529
10 Nov, 2009 1 commit
- Created CustomBondForce, along with the reference implementation · 3eb561ad
  Peter Eastman authored Nov 10, 2009
  
  3eb561ad
03 Nov, 2009 1 commit

dded GB/VI to Cuda platform · 7a36f461

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

7a36f461

22 Sep, 2009 1 commit
- Eliminated Stream and related classes, replacing their functionality with UpdateStateDataKernel. · f5aebbd4
  Peter Eastman authored Sep 22, 2009
  
  f5aebbd4
19 Sep, 2009 1 commit
- Restructured how force and energy computations are done to make it easier to... · 25af59f8
  Peter Eastman authored Sep 19, 2009
```
Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform
```
  25af59f8
18 Aug, 2009 1 commit
- Fixed errors and warnings under Windows · a1752463
  Peter Eastman authored Aug 18, 2009
  
  a1752463
29 Jul, 2009 1 commit
- Created CustomNonbondedForce, including reference implementation. · a63645c0
  Peter Eastman authored Jul 29, 2009
  
  a63645c0
16 Jul, 2009 1 commit
- Created API for platform-specific properties. CudaPlatform has a property for setting the device. · d147fc2c
  Peter Eastman authored Jul 16, 2009
  
  d147fc2c
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
10 Jul, 2009 4 commits
- Changed a few method signatures to make them easier to wrap · fa2c4192
  Peter Eastman authored Jul 10, 2009
  
  fa2c4192
- Created VariableLangevinIntegrator · 952cfb5f
  Peter Eastman authored Jul 10, 2009
  
  952cfb5f
- Fixed a bug in Platform::getDefaultPluginsDirectory() introduced by earlier checkin · e16784d3
  Peter Eastman authored Jul 10, 2009
  
  e16784d3
- Fix some MSVC compiler warnings and a bug in the MSVC case for getDefaultPluginsDirectory(). · e391509f
  Michael Sherman authored Jul 10, 2009
  
  e391509f
09 Jul, 2009 1 commit
- Minor API changes · bf2a390b
  Peter Eastman authored Jul 09, 2009
  
  bf2a390b
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
07 Jul, 2009 1 commit
- Implemented the PME method in the reference platform. · c66dd5a3
  Rossen Apostolov authored Jul 07, 2009
  
  c66dd5a3
23 Jun, 2009 1 commit
- Created VariableVerletIntegrator · 09786e4b
  Peter Eastman authored Jun 23, 2009
  
  09786e4b
18 Jun, 2009 1 commit
- API changes to support variable time step integrators · da52d3ae
  Peter Eastman authored Jun 18, 2009
  
  da52d3ae
18 May, 2009 1 commit
- Fixed a bug in Platform::getDefaultPluginsDirectory() on Windows. · bc8ab357
  Peter Eastman authored May 18, 2009
  
  bc8ab357
06 May, 2009 1 commit

(1) Made Platform::loadPluginLibrary() for Windows leave the end user alone if... · b1cffecf

Michael Sherman authored May 06, 2009

(1) Made Platform::loadPluginLibrary() for Windows leave the end user alone if a failure occurs -- was throwing up an error box.
(2) Made Platform::loadPluginsFromDirectory() on Windows find only .dll's.

b1cffecf

01 May, 2009 2 commits
- Renamed getDefaultPluginDirectory() to getDefaultPluginsDirectory(). · 077241d4
  Peter Eastman authored May 01, 2009
  
  077241d4
- Added Platform::getDefaultPluginDirectory(). Plugins are now installed into... · 7254af58
  Peter Eastman authored May 01, 2009
```
Added Platform::getDefaultPluginDirectory().  Plugins are now installed into .../openmm/lib/plugins.
```
  7254af58
24 Apr, 2009 1 commit
- Implemented Platform::loadPluginsFromDirectory() · d63d3fc6
  Peter Eastman authored Apr 24, 2009
  
  d63d3fc6