Commits · cc3c4b54305fd53b535ddf26df15d9e1bb903e47 · tsoc / openmm

28 Jul, 2020 1 commit
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
27 May, 2020 1 commit
- Added Integrator.setIntegrationForceGroups() · 4a30156a
  peastman authored May 27, 2020
  
  4a30156a
21 Apr, 2020 1 commit
- CustomIntegrator variables are saved to checkpoints · 2b9ef981
  peastman authored Apr 21, 2020
  
  2b9ef981
12 Mar, 2020 1 commit
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
27 Feb, 2020 1 commit
- Delegate temperature initialization to integrators · 6eb9c4f3
  Andy Simmonett authored Jan 09, 2020
  
  6eb9c4f3
27 Jun, 2019 1 commit
- Fixed bug in CustomIntegrator · 9695c4cf
  Peter Eastman authored Jun 27, 2019
  
  9695c4cf
05 Mar, 2019 1 commit
- Fixed compilation error on Windows · 93e232df
  peastman authored Mar 05, 2019
  
  93e232df
22 Feb, 2019 1 commit
- Fixed bug in vector operations in CustomIntegrator on CUDA · ddcd2f66
  Peter Eastman authored Feb 22, 2019
  
  ddcd2f66
08 Jan, 2019 1 commit
- Fixed bug involving nested cross products · c2015d51
  peastman authored Jan 08, 2019
  
  c2015d51
09 May, 2018 1 commit
- Bug fixes to vector expressions · fdc59e96
  Peter Eastman authored May 09, 2018
  
  fdc59e96
02 May, 2018 1 commit
- OpenCL implementation of vector functions for CustomIntegrator · ff238051
  peastman authored May 02, 2018
  
  ff238051
27 Apr, 2018 1 commit
- Reference implementation of vector functions for CustomIntegrator · ad285083
  peastman authored Apr 27, 2018
  
  ad285083
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
24 May, 2017 1 commit
- Bug fix to custom integrator · 897fb788
  Peter Eastman authored May 24, 2017
  
  897fb788
18 May, 2017 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
26 Sep, 2016 2 commits
- Fixed mistake in test case · 1de311c9
  Peter Eastman authored Sep 26, 2016
  
  1de311c9
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
26 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomIntegrator · dbdf1c68
  peastman authored Jul 26, 2016
  
  dbdf1c68
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
05 Feb, 2016 1 commit
- Fixed another error in CustomIntegrator · c13a8697
  Peter Eastman authored Feb 05, 2016
  
  c13a8697
04 Feb, 2016 1 commit
- Fixed error in computing global variables · 5e6862fd
  Peter Eastman authored Feb 04, 2016
  
  5e6862fd
22 Sep, 2015 1 commit
- Continuing to refactor tests · 4ed151e1
  Peter Eastman authored Sep 22, 2015
  
  4ed151e1
13 Jul, 2015 1 commit
- Reference implementation of flow control in CustomIntegrator · 44b96f0c
  peastman authored Jul 13, 2015
  
  44b96f0c
06 May, 2015 1 commit
- Implemented select() in custom expressions · 2b7bbdb0
  peastman authored May 06, 2015
  
  2b7bbdb0
19 Mar, 2015 1 commit
- Simplification to reference platform tests · f66c9b61
  peastman authored Mar 19, 2015
  
  f66c9b61
07 Oct, 2013 1 commit
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
01 Oct, 2013 1 commit
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

22 May, 2013 1 commit
- Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871) · f44890a4
  peastman authored May 22, 2013
  
  f44890a4
02 Apr, 2013 1 commit
- Modified some stochastic test cases to fail less often · 9b2b0cad
  Peter Eastman authored Apr 02, 2013
  
  9b2b0cad
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
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
24 Feb, 2012 1 commit
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
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
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
13 Jan, 2012 1 commit
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
12 Jan, 2012 1 commit
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
11 Jan, 2012 1 commit
- Fixed bug in velocity constraints · 8819c217
  Peter Eastman authored Jan 11, 2012
  
  8819c217
06 Jan, 2012 1 commit
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0