Commits · 27bcb65729dcfa4284d2170999739b3ab4d29405 · tsoc / openmm

02 Nov, 2021 1 commit

updateParametersInContext() can change tabulated functions (#3307) · 27bcb657

Peter Eastman authored Nov 02, 2021

* updateParametersInContext() can change tabulated functions

* Fixed error in building C wrappers

* updateParametersInContext() can change tabulated functions for CustomCentroidBondForce

* CustomNonbondedForce can update tabulated functions

* CustomGBForce can update tabulated functions

* CustomManyParticleForce can update tabulated functions

* CustomHbondForce can update tabulated functions

27bcb657

28 Feb, 2021 1 commit

Point based geometric functions for custom forces (#3037) · a85c2428

Peter Eastman authored Feb 28, 2021

* Began implementing geometric functions on points

* Started common implementation of point functions

* Completed implementation of point functions for CustomCompoundBondForce

* Implemented point functions for CustomCentroidBondForce

* Implemented point functions for CustomManyParticleForce

* Use point functions to simplify implementation of custom forces

* Removed unnecessary code

* Fixed typo

a85c2428

08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
19 May, 2016 1 commit
- Fixed edge case with 2D and 3D continuous functions · ae5c9a1d
  Peter Eastman authored May 19, 2016
  
  ae5c9a1d
19 Apr, 2016 1 commit
- Fixed error in Continuous3DFunction on CUDA and OpenCL · f091f8b7
  Peter Eastman authored Apr 19, 2016
  
  f091f8b7
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
24 Sep, 2015 1 commit
- Added default values for some arguments · 1d5c7417
  Peter Eastman authored Sep 24, 2015
  
  1d5c7417
23 Sep, 2015 1 commit
- Added error checking for illegal variable names · 213fbc03
  Peter Eastman authored Sep 23, 2015
  
  213fbc03
22 Sep, 2015 1 commit
- Continuing to refactor tests · ccd811da
  Peter Eastman authored Sep 22, 2015
  
  ccd811da
19 Mar, 2015 1 commit
- Simplification to reference platform tests · f66c9b61
  peastman authored Mar 19, 2015
  
  f66c9b61
12 Jan, 2015 1 commit
- Updated test cases to catch a bug that was just fixed · 5ae844b2
  peastman authored Jan 12, 2015
  
  5ae844b2
30 Dec, 2014 1 commit
- Add tests for the new usesPeriodicBoundaryConditions API function to the · 31d0d857
  Jason Swails authored Dec 30, 2014
```
Reference platform.
```
  31d0d857
13 Mar, 2014 1 commit
- Fixed compilation errors on Windows · 77cec3f7
  Peter Eastman authored Mar 13, 2014
  
  77cec3f7
04 Mar, 2014 1 commit
- added testMultipleBonds · c8fa8828
  Mike Garrahan authored Mar 04, 2014
  
  c8fa8828
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
30 Jan, 2014 1 commit
- Created OpenCL and CUDA implementations of Continuous3DFunction · 3279c73a
  peastman authored Jan 30, 2014
  
  3279c73a
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
09 May, 2012 2 commits
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 2 commits
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
10 Nov, 2009 2 commits
- Created OpenCL implementation of CustomBondForce · 1f6802f9
  Peter Eastman authored Nov 10, 2009
  
  1f6802f9
- Created CustomBondForce, along with the reference implementation · 3eb561ad
  Peter Eastman authored Nov 10, 2009
  
  3eb561ad
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 1 commit

Modified the API for lots of classes so that the number of... · 64493da6

Peter Eastman authored Apr 17, 2009

Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.

64493da6

22 Oct, 2008 1 commit
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
25 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (implemented kinetic energy... · 85da5e0f
  Peter Eastman authored Apr 25, 2008
```
Continuing to implement ReferencePlatform (implemented kinetic energy calculation and LangevinIntegrator)
```
  85da5e0f
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 1 commit
- Reorganization of the OpenMM source code · 0e879806
  Peter Eastman authored Apr 16, 2008
  
  0e879806