Commits · 05472c9a812927c863be67abbb3376e944b2c7ef · tsoc / openmm

23 Sep, 2025 1 commit

Evan Pretti authored Sep 23, 2025

* Replace SimTK-containing file headers

* Update file headers for new Tinker reader files added

05472c9a

19 Sep, 2023 1 commit

Report status during minimization (#4207) · b247e7d8

Peter Eastman authored Sep 19, 2023

* Implemented MinimizationReporter

* PythonAPI for MinimizationReporter

* Improved test case

* SWIG fix

* Reporter returns a bool instead of throwing an exception

b247e7d8

05 Jan, 2023 1 commit
- Minimizer does not move constrained massless particles (#3886) · d1678fb9
  Peter Eastman authored Jan 05, 2023
  
  d1678fb9
27 May, 2020 1 commit
- Added Integrator.setIntegrationForceGroups() · 4a30156a
  peastman authored May 27, 2020
  
  4a30156a
07 Feb, 2018 1 commit
- Fixed compilation error on Windows · 4cc77852
  peastman authored Feb 06, 2018
  
  4cc77852
12 Jan, 2018 1 commit
- LocalEnergyMinimizer switches to CPU if forces are getting clipped · 07d005fa
  peastman authored Jan 12, 2018
  
  07d005fa
27 Oct, 2015 2 commits
- Removed debug code · c95bd965
  peastman authored Oct 27, 2015
  
  c95bd965
- Increased a tolerance that was too small on some devices in single precision mode · d2453d1b
  peastman authored Oct 27, 2015
  
  d2453d1b
23 Sep, 2015 1 commit
- Continuing to refactor tests · 2f553a66
  Peter Eastman authored Sep 23, 2015
  
  2f553a66
06 May, 2015 1 commit
- Fixed failing test cases. Increased default minimizer tolerance to 10. · f18fa49c
  Peter Eastman authored May 06, 2015
  
  f18fa49c
19 Feb, 2015 1 commit
- Minor changes to speed up some test cases · f2958043
  peastman authored Feb 18, 2015
  
  f2958043
07 May, 2014 1 commit
- Fixed a bug in a test case · cafd3d74
  peastman authored May 07, 2014
  
  cafd3d74
31 Oct, 2012 1 commit
- OpenCL and CUDA tests are run three times, once for each precision model · 3c8adf0c
  Peter Eastman authored Oct 31, 2012
  
  3c8adf0c
28 Sep, 2012 1 commit
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
20 Jun, 2012 1 commit
- Bug fixes and additional test cases · fe589755
  Peter Eastman authored Jun 20, 2012
  
  fe589755
31 Jan, 2012 2 commits
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jul, 2010 1 commit
- Created LocalEnergyMinimizer · 4b061bed
  Peter Eastman authored Jul 09, 2010
  
  4b061bed
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
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 2 commits
- 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
- Redesigned the API for specifying exclusions and 1-4 interactions. · 29e3fa57
  Peter Eastman authored Apr 17, 2009
  
  29e3fa57
22 Oct, 2008 2 commits
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
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

16 May, 2008 1 commit
- Implemented center of mass motion removal for OpenMM · 0b662b49
  Peter Eastman authored May 16, 2008
  
  0b662b49
02 May, 2008 1 commit
- Created reference implementation of AndersenThermostat · a5288d55
  Peter Eastman authored May 02, 2008
  
  a5288d55
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