Commits · v2021.7 · jooooow / GROMACS

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Jan 31, 2023
- GROMACS 2021.7 release · 37a43240
  Sebastian Wingbermühle authored Jan 31, 2023
  View commits for tag v2021.7 v2021.7
  37a43240
Dec 06, 2022
- Add missing Ewald charge term with PME on GPU · 54bfe6ff
  Andrey Alekseenko authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  54bfe6ff
Dec 05, 2022
- Prepare branch for 2021.7 point release · 2d86fb23
  Andrey Alekseenko authored Dec 05, 2022
  2d86fb23
Jul 08, 2022
- GROMACS 2021.6 patch release · bb12b848
  Paul Bauer authored Jul 08, 2022
  View commits for tag v2021.6 v2021.6
  bb12b848
Feb 28, 2022
- Add a check for k0 != 0 to avoid divide by zero error in distance restraint calculation. · 1c2045ce
  Benjamin Eltzner authored Feb 28, 2022 and Erik Lindahl committed Feb 28, 2022
  1c2045ce
Feb 21, 2022
- Fix build with MSVC on GitHub Actions · 1c186880
  Paul Bauer authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  1c186880
- Fix C++ version for analysis template · 5e0bdb84
  Paul Bauer authored Feb 21, 2022
  5e0bdb84
Feb 16, 2022
- Add missing sync in LINCS and SETTLE CUDA kernels · c3c591bd
  Andrey Alekseenko authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  c3c591bd
Feb 10, 2022
- Remove double call to get_pull_coord_distance() · f8838553
  Berk Hess authored Feb 10, 2022
  f8838553
Feb 09, 2022
- Add missing check for LJ PME during task assignment · fce49bcb
  Paul Bauer authored Feb 09, 2022 and Berk Hess committed Feb 09, 2022
  fce49bcb
- Fix distance restraint force calculation in case of negative prefactor. · 830e4745
  Benjamin Eltzner authored Feb 09, 2022 and Paul Bauer committed Feb 09, 2022
  830e4745
Feb 03, 2022
- Add MTS to the reference manual · cc46082c
  Berk Hess authored Feb 03, 2022 and Paul Bauer committed Feb 03, 2022
  cc46082c
- Merge release-2020 into release-2021 · 345ef77f
  Paul Bauer authored Feb 03, 2022
  345ef77f
- GROMACS 2020.7 release · a727f42e
  Paul Bauer authored Feb 03, 2022
  View commits for tag v2020.7 v2020.7
  a727f42e
Feb 02, 2022
- Add release note for restraint potential fix · cc61bbd4
  Paul Bauer authored Feb 02, 2022 and Sebastian Wingbermühle committed Feb 02, 2022
  cc61bbd4
- Fix energy calculation in case of strong distance restraint violation. · cdf9e401
  Benjamin Eltzner authored Feb 02, 2022 and Paul Bauer committed Feb 02, 2022
  cdf9e401
- Fix years in copyright note · 0b734edb
  Artem Zhmurov authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  
  0b734edb
- Fix manual formula for 3fd virtual site · 5f97c776
  Paul Bauer authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  5f97c776
- Cherry pick to fix improved SIMD angles() · 2961a0b3
  Paul Bauer authored Feb 02, 2022 and Andrey Alekseenko committed Feb 02, 2022
  2961a0b3
- Cherry pick to fix issue with sample_restraint · 034fa3ec
  Paul Bauer authored Feb 02, 2022
  034fa3ec
Feb 01, 2022
- Extend FEP exclusion distance error message · f54eaf30
  Berk Hess authored Feb 01, 2022 and Andrey Alekseenko committed Feb 01, 2022
  f54eaf30
Jan 31, 2022
- Correct AWH interval units in user guide · 3d01d250
  Berk Hess authored Jan 31, 2022 and Andrey Alekseenko committed Jan 31, 2022
  3d01d250
Jan 28, 2022
- Update potential-switch formula in docs · 4544f350
  Andrey Alekseenko authored Jan 28, 2022 and Erik Lindahl committed Jan 28, 2022
  4544f350
Jan 25, 2022
- gmx rms: Don't try to guess atom masses unless needed · 75c9e943
  Andrey Alekseenko authored Jan 25, 2022
  75c9e943
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
  View commits for tag v2021.5 v2021.5
  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 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
Nov 19, 2021
- gmx_make_edi: do close the edi file after writing it. · 9cc90dea
  Gilles Gouaillardet authored Nov 19, 2021 and Mark Abraham committed Nov 19, 2021
  
  9cc90dea