Commits · b33a7a5a10fb864f9fa63f5f967f48bae340e205 · tsoc / openmm

27 Feb, 2022 1 commit
- Added option for box shape when building solvent boxes (#3480) · b33a7a5a
  Peter Eastman authored Feb 27, 2022
  
  b33a7a5a
29 Oct, 2021 1 commit

Peter Eastman authored Oct 29, 2021

* Added GLYCAM

* Improved tests and documentation

* Fixed incorrect external bonds

d83c2724

01 Feb, 2021 1 commit

Top level Python module is now "openmm" (#3000) · e53bdc5e

Peter Eastman authored Feb 01, 2021

* Top level Python module is now "openmm"

* Updated module names in examples

* Updated module names in documentation

* Updated module in CI scripts

* Added deprecation warning

e53bdc5e

25 Oct, 2019 1 commit
- Added test for addHydrogens to check for atom positions · 46b334ce
  João Rodrigues authored Oct 25, 2019
  
  46b334ce
23 Oct, 2019 1 commit
- Adds test to check ion addition in addMembrane test. Was untested before · 1695878a
  João Rodrigues authored Oct 22, 2019
  
  1695878a
12 Oct, 2019 2 commits
- Forgot to undo my test optimization... · 94d6275b
  joaorodrigues authored Oct 12, 2019
  
  94d6275b
- Modified test_addMembrane to be more thorough and use a realistic system. · 3a09cfe6
  joaorodrigues authored Oct 12, 2019
  
  3a09cfe6
29 Nov, 2017 1 commit
- Created test case for addMembrane() · 4e37c418
  peastman authored Nov 29, 2017
  
  4e37c418
19 Jan, 2016 1 commit
- Fixed tests · 4b2ef27c
  jchodera authored Jan 19, 2016
  
  4b2ef27c
14 Jan, 2016 1 commit
- Improvements to addHydrogens() · 4e794b38
  Peter Eastman authored Jan 14, 2016
  
  4e794b38
07 Nov, 2015 1 commit
- Added missing support for LocalCoordinatesSite · 3e4f3866
  Peter Eastman authored Nov 06, 2015
  
  3e4f3866
06 Nov, 2015 1 commit
- Bug fix · eb1c5858
  Peter Eastman authored Nov 06, 2015
  
  eb1c5858
03 Nov, 2015 2 commits
- addExtraParticles() can use bonds to select positions · bc41b7a0
  Peter Eastman authored Nov 03, 2015
  
  bc41b7a0
- Added neutralize option to addSolvent() · 85b0ef02
  Peter Eastman authored Nov 02, 2015
  
  85b0ef02
04 May, 2015 2 commits
- Removed spaces that got added by the editor · ffc96cc6
  peastman authored May 04, 2015
  
  ffc96cc6
- Added option to add a fixed number of solvent molecules · 92dfd1ff
  peastman authored May 04, 2015
  
  92dfd1ff
03 Mar, 2015 1 commit
- Fixed exception in addExtraParticles() · 36cdbc8d
  peastman authored Mar 03, 2015
  
  36cdbc8d
10 Feb, 2015 1 commit
- Modeller supports triclinic boxes · 21a39eaf
  Peter Eastman authored Feb 09, 2015
  
  21a39eaf
12 Mar, 2014 1 commit
- minor changes · 4ad1af2a
  Robert McGibbon authored Mar 12, 2014
  
  4ad1af2a
01 Aug, 2013 1 commit
- Moved Python app layer tests into the main source tree · d1d74008
  peastman authored Aug 01, 2013
  
  d1d74008