Commits · 219361daa921208df5e36dd3208f62938f87fd5e · tsoc / openmm

10 Mar, 2020 1 commit
- Fix error loading CPU PME on Mac · 219361da
  peastman authored Mar 10, 2020
  
  219361da
04 Mar, 2020 1 commit
- Switched dlopen flag from RTLD_GLOBAL to RTLD_LOCAL · cbdb2736
  tic20 authored Mar 04, 2020
  
  cbdb2736
14 Feb, 2020 1 commit
- Renamed BAOABLangevinIntegrator to LangevinMiddleIntegrator · 65ee8fd7
  Peter Eastman authored Feb 14, 2020
  
  65ee8fd7
04 Feb, 2020 1 commit
- Converted from BAOAB to leapfrog · ba9f6b0a
  Peter Eastman authored Feb 03, 2020
  
  ba9f6b0a
04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
24 Oct, 2019 6 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- Add Drude Nose-Hoover capability, with tests · f5df1076
  Andy Simmonett authored May 29, 2019
  
  f5df1076
- Nose-Hoover chain no longer derives from Force · 182f7f15
  Andy Simmonett authored May 22, 2019
  
  182f7f15
- Clean up implementation of NHC, add propagator test · d12f9f89
  Andy Simmonett authored May 10, 2019
  
  d12f9f89
- Initial velocity verlet, with some nose hoover implementation · c692624f
  Andy Simmonett authored May 08, 2019
  
  c692624f
07 Oct, 2019 1 commit
- Reference implementation of BAOABLangevinIntegrator · 6aad09c3
  peastman authored Oct 07, 2019
  
  6aad09c3
04 Aug, 2019 1 commit

Fixed docs for colon/semicolon separated paths · 40a9d051

Liz Decolvenaere authored Aug 03, 2019

Fixed the documentation. I should probably go add commentary in a README or something denoting that OPENMM_PLUGIN_DIR can take :'s.

40a9d051

01 Aug, 2019 2 commits
- Removing unnecessary sstream import and adding new commentary on loadPluginsFromDirectory() · 62cf58b8
  Elizabeth authored Aug 01, 2019
  
  62cf58b8
- Support for multiple paths in OPENMM_PLUGIN_DIR · 38f4aedb
  Elizabeth authored Aug 01, 2019
  
  38f4aedb
30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
07 Jun, 2017 1 commit
- Created API for CustomCVForce · 74b4d450
  peastman authored Jun 07, 2017
  
  74b4d450
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
07 Mar, 2017 1 commit
- Use C++11 style loops · 88313407
  peastman authored Mar 06, 2017
  
  88313407
19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
19 Dec, 2016 2 commits

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

28 Nov, 2016 1 commit
- Fixed a bug in setting property by deprecated name · a6fd8742
  Peter Eastman authored Nov 28, 2016
  
  a6fd8742
18 Nov, 2016 2 commits

Updated tests, to compare to Gromacs · 42e695c7

Andy Simmonett authored Aug 15, 2016

42e695c7

Initial reference implementation of LJPME. · a919ab44
Andy Simmonett authored Aug 11, 2016

a919ab44

06 Jul, 2016 1 commit
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
26 May, 2016 1 commit
- Platform::getOpenMMVersion() includes patch version · 086501a7
  peastman authored May 26, 2016
  
  086501a7
05 May, 2016 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
21 Apr, 2016 1 commit
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
11 Feb, 2016 1 commit
- Created API for Gay-Berne force · 7db6258a
  peastman authored Feb 11, 2016
  
  7db6258a
14 Dec, 2015 1 commit
- Other header updates to bring docs into consistency with function signatures · 90fea164
  Robert T. McGibbon authored Dec 13, 2015
  
  90fea164
12 Dec, 2015 1 commit
- Minor changes to doxygen comments · 0af10b15
  peastman authored Dec 11, 2015
  
  0af10b15
19 Nov, 2015 1 commit
- Deleted GBVIForce · 14e78600
  Peter Eastman authored Nov 19, 2015
  
  14e78600
03 Sep, 2015 1 commit
- One file that got missed in the last commit · 0f5f5334
  peastman authored Sep 03, 2015
  
  0f5f5334
31 Aug, 2015 1 commit
- Created API for CustomCentroidBondForce · f1603534
  peastman authored Aug 31, 2015
  
  f1603534
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
11 Aug, 2015 1 commit
- CPU PME plugin uses ThreadPool instead of implementing its own parallelization · 63e2123d
  peastman authored Aug 11, 2015
  
  63e2123d