Commits · main · cbjh / GROMACS Chain Coordinate

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Jul 15, 2025
- Updated pore expansion documentation · 84bae5a6
  Jochen Hub authored Jul 15, 2025
  
  84bae5a6
Jul 06, 2025
- Updated pore expansion tutorial · 5dedc643
  Jochen Hub authored Jul 06, 2025
  
  5dedc643
Jun 05, 2025
- Merge branch 'change/pore-rc' into 'main' · 6310ed66
  Jochen Hub authored Jun 05, 2025
  6310ed66
- Added documentation for pore expansion · 50b2ac50
  Leonhard Starke authored Jun 05, 2025
  
  50b2ac50
Sep 16, 2024
- Merge branch 'fix/first-step-reference-value' into 'main' · 702be61c
  Maciej Wójcik authored Sep 16, 2024
  View commits for tag release-2021.chaincoord-0.3.1 release-2021.chaincoord-0.3.1
  
  702be61c
- Initialize reference value for slice pulling · ea83b9ac
  Maciej Wójcik authored Sep 16, 2024
  
  ea83b9ac
Jul 15, 2024
- Correct project name · bf4637c8
  Maciej Wójcik authored Jul 15, 2024
  
  bf4637c8
Jul 08, 2024
- Correct project path · da142653
  Maciej Wójcik authored Jul 08, 2024
  
  da142653
Jul 05, 2024
- Merge branch 'add/auto-deploy' into 'main' · 2009f125
  Maciej Wójcik authored Jul 05, 2024
  2009f125
- Do not deploy merge requests · 74ceef8a
  Maciej Wójcik authored Jul 05, 2024
  
  74ceef8a
- Deploy merge request · 1a06dfc6
  Maciej Wójcik authored Jul 05, 2024
  
  1a06dfc6
- Deploy to Smaug · ae828fc1
  Maciej Wójcik authored Jul 05, 2024
  
  ae828fc1
- Merge branch 'add/ci' into 'main' · 67dcd98d
  Maciej Wójcik authored Jul 05, 2024
  67dcd98d
May 16, 2024
- Add CI script · 8dc8c6bc
  Maciej Wójcik authored May 16, 2024
  
  8dc8c6bc
Feb 15, 2024
- Minor fixes in documentation · b8d3a5cd
  Jochen Hub authored Feb 15, 2024
  
  b8d3a5cd
Jan 07, 2024
- Updated documention and merged freeze-cylinder-up-to-xiref · fd1512c9
  Jochen Hub authored Jan 07, 2024
  
  View commits for tag release-2021.chaincoord-0.3 release-2021.chaincoord-0.3
  
  fd1512c9
Aug 28, 2023
- Added feature for freezing the cylinder only up to a certen xiRef position · ccfa4b45
  Jochen Hub authored Aug 28, 2023
  ccfa4b45
Jun 30, 2022
- Merge branch 'main' of https://gitlab.com/cbjh/gromacs-chain-coordinate · f7b9cf07
  Jochen Hub authored Jun 30, 2022
  
  f7b9cf07
- chain coordinate: Allow pull group 1 with one atom. · 7bf7ca0b
  Jochen Hub authored Jun 30, 2022
  7bf7ca0b
- Merge branch 'feature/freeze-cylinder-z' into 'main' · fd89d816
  Jochen Hub authored Jun 30, 2022
  fd89d816
- Allow setting the Z position of cylinder · 960fabaa
  Jochen Hub authored Jun 30, 2022
  960fabaa
Jan 21, 2022
- Merge branch 'main_merge2021.5' into 'main' · ad2378ac
  Jochen Hub authored Jan 21, 2022
  View commits for tag release-2021.chaincoord-0.2 release-2021.chaincoord-0.2
  
  ad2378ac
Jan 20, 2022
- Added references to README site · daf5433b
  Jochen Hub authored Jan 20, 2022
  
  daf5433b
- Merge branch 'release-2021' of https://github.com/gromacs/gromacs into main_merge2021.5 · 019c4378
  Jochen Hub authored Jan 20, 2022
  
  019c4378
Jan 17, 2022
- Run copyrights and clang-format pre merge · b3ef828c
  Andrey Alekseenko authored Jan 17, 2022
  b3ef828c
Jan 14, 2022
- Update copyrights · 92f1d751
  Andrey Alekseenko authored Jan 14, 2022 and Paul Bauer committed Jan 14, 2022
  92f1d751
- Prepare branch for 2021.6 point release · 08bd8e90
  Sebastian Wingbermühle authored Jan 14, 2022 and Paul Bauer committed Jan 14, 2022
  08bd8e90
- GROMACS 2021.5 release · 7ba9b7d6
  Sebastian Wingbermühle authored Jan 14, 2022
  7ba9b7d6
Jan 12, 2022
- Do not cast to int when making int64_t out of real · f02983b9
  Artem Zhmurov authored Jan 12, 2022
  f02983b9
Jan 10, 2022
- Add LYSN to residuetype.dat · 71de6596
  Eliane Briand authored Jan 10, 2022 and Paul Bauer committed Jan 10, 2022
  71de6596
Jan 09, 2022
- Fix CUDA version substitution in docs · 31cc3b37
  Andrey Alekseenko authored Jan 09, 2022 and Paul Bauer committed Jan 09, 2022
  31cc3b37
Dec 28, 2021
- Force the user to define SLICE_COORD_N. · be1b4af1
  Jochen Hub authored Dec 28, 2021
  
  be1b4af1
Dec 20, 2021
- Do not update coordinates of frozen atoms in Parrinello Rahman barostat · d45f01b6
  Berk Hess authored Dec 20, 2021 and Andrey Alekseenko committed Dec 20, 2021
  d45f01b6
Dec 18, 2021
- Unroll middle jm loop in the nbnxm kernels on Ampere · d18f6a85
  Szilárd Páll authored Dec 18, 2021 and Andrey Alekseenko committed Dec 18, 2021
  d18f6a85
Dec 17, 2021
- Fix gmxapi dependency checks. · b02f5272
  M. Eric Irrgang authored Dec 17, 2021
  b02f5272
Dec 14, 2021
- Don't use a broken LC_ID_DYLIB · f4239cfe
  M. Eric Irrgang authored Dec 14, 2021 and Sebastian Wingbermühle committed Dec 14, 2021
  f4239cfe
- Fix error message · 2121ad0c
  Mark Abraham authored Dec 14, 2021 and Andrey Alekseenko committed Dec 14, 2021
  2121ad0c
Dec 01, 2021
- Fix out-of-bounds, overflow and incorrect outputs in gmx spatial · 30df1ab1
  Artem Zhmurov authored Dec 01, 2021 and Joe Jordan committed Dec 01, 2021
  30df1ab1
Nov 30, 2021
- Wait for PME results if running AWH with FEP · 6ef3976c
  Magnus Lundborg authored Nov 30, 2021 and Szilárd Páll committed Nov 30, 2021
  6ef3976c
Nov 25, 2021
- Increase allowed range for AWH user PMF reading · 906ff486
  Berk Hess authored Nov 25, 2021 and Magnus Lundborg committed Nov 25, 2021
  906ff486