Commits · 5b07f0d1e8d6c8d3dc0bd5dc691b36e34a353030 · tsoc / openmm

18 Oct, 2021 1 commit

Added lots of checks for invalid parameter values (#3286) · 610e92fa

Peter Eastman authored Oct 18, 2021

* Added lots of checks for invalid parameter values

* Fixed test failures

* More checks for incorrect parameters

* Fixed test failures

610e92fa

27 May, 2020 1 commit
- Added Integrator.setIntegrationForceGroups() · 4a30156a
  peastman authored May 27, 2020
  
  4a30156a
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
10 Jun, 2015 1 commit
- Add check for null context inside integrator.step() · a2438509
  Kyle Beauchamp authored Jun 10, 2015
  
  a2438509
05 Jan, 2015 1 commit
- Attempt to move the implementation of separate osrngseed() calls for each · e04a7368
  Jason Swails authored Jan 05, 2015
```
Context into the platform rather than hacked into getRandomNumberSeed...

Someone please check this.
```
  e04a7368
03 Dec, 2014 1 commit
- Fixed uninitialized memory in variable step size integrators · a7ab2753
  peastman authored Dec 03, 2014
  
  a7ab2753
20 May, 2014 2 commits
- separate files · 46b35a36
  Robert McGibbon authored May 19, 2014
  
  46b35a36
- Seed the rng from urandom · 4b1c362c
  Robert McGibbon authored May 19, 2014
  
  4b1c362c
03 Apr, 2013 1 commit
- Reduced default constraint tolerance to 1e-5 · 293eccf9
  Peter Eastman authored Apr 03, 2013
  
  293eccf9
12 Jan, 2013 1 commit
- Fixed segfault when deleting the Context and Integrator in the wrong order · 1f7b71c5
  Peter Eastman authored Jan 12, 2013
  
  1f7b71c5
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
28 Jun, 2012 1 commit
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
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
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

22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
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

15 Jul, 2009 1 commit
- Add include file for time(). · 5510508f
  Michael Sherman authored Jul 15, 2009
  
  5510508f
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
10 Jul, 2009 1 commit
- Created VariableLangevinIntegrator · 952cfb5f
  Peter Eastman authored Jul 10, 2009
  
  952cfb5f
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
25 Jun, 2009 1 commit
- Improved algorithm for VariableVerletIntegrator · 9cad8b27
  Peter Eastman authored Jun 25, 2009
  
  9cad8b27
23 Jun, 2009 2 commits
- Minor cleanups to VariableVerletIntegrator · 1b705ba9
  Peter Eastman authored Jun 23, 2009
  
  1b705ba9
- Created VariableVerletIntegrator · 09786e4b
  Peter Eastman authored Jun 23, 2009
  
  09786e4b
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
18 Nov, 2008 1 commit
- Constraint tolerance is now adjustable · c4933b5e
  Peter Eastman authored Nov 18, 2008
  
  c4933b5e
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

04 Jun, 2008 1 commit
- Began implementing CudaPlatform · 74a8266f
  Peter Eastman authored Jun 04, 2008
  
  74a8266f
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