Commits · 272d57f8b772fd8209dc147ed60a65bce443ca9a · schwede / openstructure · GitLab

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Jan 19, 2022
- adapt mol.mm unit tests to OpenMM 7.7 · 272d57f8
  Studer Gabriel authored 3 years ago
  272d57f8
Oct 26, 2021
- remove ENABLE_IMG cmake flag · a39263b2
  Studer Gabriel authored 3 years ago
  a39263b2
Dec 30, 2020
- make mol.mm.simulation unit test more permissive · e276434b
  Studer Gabriel authored 4 years ago
  e276434b
Feb 13, 2020
- Bum copyright to 2020 · aea78e77
  Bienchen authored 5 years ago
  
  aea78e77
Feb 07, 2020
- remove openmm density plugin which has always been experimental and was never thoroughly tested · cb2f10d8
  Studer Gabriel authored 5 years ago
  
  cb2f10d8
Nov 15, 2019
- fix import · 4d2eadbf
  Studer Gabriel authored 5 years ago
  
  4d2eadbf
- Fixed implicit relative import for Python modules in shared object files · b4a37afc
  Studer Gabriel authored 5 years ago
  b4a37afc
Nov 13, 2019
- Initial Python 3 port commit · 6e60b71d
  Studer Gabriel authored 5 years ago
  6e60b71d
Sep 30, 2019
- SCHWED-4328: remove deprecated Boost unit test usage. · 146afe38
  Gerardo Tauriello authored 5 years ago
  146afe38
- Fix = check in unit test. · 5c4a425c
  Gerardo Tauriello authored 5 years ago
  
  5c4a425c
Sep 23, 2019
- always catch exceptions as reference · d8c2643c
  Studer Gabriel authored 5 years ago
  d8c2643c
Aug 09, 2018
- SCHWED-3473: Revert round changes. Use C++ version of functions. · b0e7e5b9
  Gerardo Tauriello authored 6 years ago
  
  b0e7e5b9
Mar 31, 2018
- avoid to unnecessary dump positions, when they're anyway stored in the OpenMM context · 5600cf71
  Studer Gabriel authored 7 years ago
  
  5600cf71
- speedups in updating positions in simulation entity · ea06f0a2
  Studer Gabriel authored 7 years ago
  
  ea06f0a2
Dec 30, 2017
- make it compile with gcc 7.2 · 3ab5b5b8
  Studer Gabriel authored 7 years ago
  3ab5b5b8
Aug 30, 2017
- Hack to make context reinitialization openmm version agnostic · e467d9da
  Studer Gabriel authored 7 years ago
  
  e467d9da
- update citation · fc873db9
  Studer Gabriel authored 7 years ago
  
  fc873db9
- Make sure position, velocity etc. information is preserved when reinitializeing openmm context · 8d872824
  Studer Gabriel authored 7 years ago
  
  8d872824
Aug 29, 2017
- Minor doc fixes. · 9de283d4
  Gerardo Tauriello authored 7 years ago
  
  9de283d4
- Fix missing stdint includes. · ba10bd38
  Gerardo Tauriello authored 7 years ago
  
  ba10bd38
Aug 23, 2017
- Fixed make install for OpenMM plugin. · 8d8edbe7
  Gerardo Tauriello authored 7 years ago
  
  View commits for tag 1.7.0-rc 1.7.0-rc
  
  8d8edbe7
- Removed cmake-hard-coded OST path from settings.hh. · f166c1fa
  Gerardo Tauriello authored 7 years ago
  
  f166c1fa
Jul 12, 2017
- Doc update for install: OpenMM and macOS · 6cd8e44d
  Gerardo Tauriello authored 7 years ago
  
  6cd8e44d
Jun 14, 2017
- script to generate the charmm and amber forcefields in ost · b7c477d3
  Studer Gabriel authored 7 years ago
  
  b7c477d3
- fix bug in forcefield reading · befa8f9e
  Studer Gabriel authored 7 years ago
  befa8f9e
- add function to get the names of all building blocks present in a forcefield · c84a9dd4
  Studer Gabriel authored 7 years ago
  
  c84a9dd4
Nov 15, 2016
- Fixed ost.mol.mm module description in doc. · b363586a
  Gerardo Tauriello authored 8 years ago
  
  b363586a
Nov 03, 2016
- Added static Simulation::IsPlatformAvailable method to check OpenMM platforms. · 2f3a3a68
  Gerardo Tauriello authored 8 years ago
  
  2f3a3a68
Oct 26, 2016
- Use new EnsurePluginsLoaded functionality in Simulation::Init. · 6fb44884
  Gerardo Tauriello authored 8 years ago
  
  6fb44884
- OpenMM plugin folders are only loaded once per path per execution. · 4b4401ea
  Gerardo Tauriello authored 8 years ago
  
  4b4401ea
Oct 17, 2016
- Fixes: atom_names in topo creater, GetNumUreyBradleyAngles export and doc. · 9c2c35cc
  Gerardo Tauriello authored 8 years ago
  
  9c2c35cc
Oct 10, 2016
- Bugfix: Gromacs position rule 9 was leading to segfault. · 8512d2a7
  Gerardo Tauriello authored 8 years ago
  
  8512d2a7
Oct 05, 2016
- Allow for more data to be extracted from mol.mm objects. · 451fec3f
  Gerardo Tauriello authored 8 years ago
  
  451fec3f
Jul 09, 2016
- update docu · 766bfe3e
  Studer Gabriel authored 8 years ago
  
  766bfe3e
- Resolve Bug... problems with Angstrom/Nanometer · 9655895b
  Studer Gabriel authored 8 years ago
  
  9655895b
Jul 02, 2016
- increase padding distance in density kernel · d9ca05ff
  Studer Gabriel authored 8 years ago
  
  d9ca05ff
Jul 01, 2016
- OpenMM plugin to create a density force · 36e42356
  Studer Gabriel authored 8 years ago
  36e42356
May 30, 2016
- Minor fixes in doc and unusable default parameter in svd_superpose · 9430784b
  Gerardo Tauriello authored 8 years ago
  
  9430784b
May 20, 2016
- SCHWED-924: added check for ATTN entries in antechamber output. · 7c3f6e67
  Gerardo Tauriello authored 8 years ago
  
  7c3f6e67
- SCHWED-924: incorporated Antechamber based ff parameter generation · 4e11731d
  Gerardo Tauriello authored 8 years ago
  4e11731d