Commits · v2020.7 · Brian Andrews / GROMACS

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Feb 03, 2022
- 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
- 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
Oct 21, 2021
- Add missing synchronizations to CUDA version of LINCS · 900a3811
  Artem Zhmurov authored Oct 21, 2021
  900a3811
- Prepare for GROMACS 2020.7 · 315869fa
  Artem Zhmurov authored Oct 21, 2021
  315869fa
Mar 03, 2021
- GROMACS 2020.6 release · 7919cfc8
  Paul Bauer authored Mar 03, 2021
  View commits for tag v2020.6 v2020.6
  7919cfc8
Feb 26, 2021
- Fix webpage build · 1cbc55bb
  Paul Bauer authored Feb 26, 2021
  1cbc55bb
Feb 25, 2021
- Disable cos acceleration for non leap-frog code paths · 6c10c446
  Pascal Merz authored Feb 10, 2021
  6c10c446
Feb 23, 2021
- Fix range check bug in gmx covar · 1254c21e
  Paul Bauer authored Feb 09, 2021 and Mark Abraham committed Feb 23, 2021
  1254c21e
Jan 07, 2021
- Prepare for GROMACS 2020.6 · b056f961
  Christian Blau authored Jan 07, 2021 and Paul Bauer committed Jan 07, 2021
  b056f961
Jan 06, 2021
- GROMACS version 2020.5 · 368fd87d
  Christian Blau authored Jan 06, 2021 and Paul Bauer committed Jan 06, 2021
  View commits for tag v2020.5 v2020.5
  368fd87d
Jan 05, 2021
- Update src/regressiontests URLs to https · 4b466c6b
  Szilárd Páll authored Jan 05, 2021 and Mark Abraham committed Jan 05, 2021
  4b466c6b
- Fix broken random seed generation. · 818c05a2
  Kevin Boyd authored Dec 30, 2020 and Pascal Merz committed Jan 05, 2021
  818c05a2
- Fix copyright year · bcb04747
  Christian Blau authored Jan 05, 2021
  bcb04747
Jan 01, 2021
- Expanded ensemble changes. · b9d5324e
  Michael Shirts authored Jan 01, 2021 and Christian Blau committed Jan 01, 2021
  b9d5324e
Dec 14, 2020
- Fix pull group index handling · 2e34693f
  Paul Bauer authored Dec 14, 2020 and Mark Abraham committed Dec 14, 2020
  2e34693f
- Fix incorrect AWH free-energy output with multiple walkers · 0de531a0
  Magnus Lundborg authored Dec 14, 2020 and Mark Abraham committed Dec 14, 2020
  0de531a0
Dec 09, 2020
- Fix indexing bug in electric field module · e5580707
  Paul Bauer authored Dec 09, 2020
  e5580707
Dec 07, 2020
- Fix Nose-Hoover conserved energy · 72f41061
  Pascal Merz authored Dec 07, 2020 and Mark Abraham committed Dec 07, 2020
  72f41061
Dec 02, 2020
- Fix kinetic energy and temperatures reporting · 8e27c9b9
  Pascal Merz authored Dec 02, 2020
  8e27c9b9
Nov 26, 2020
- Fix pull fatal error message · a6dc459b
  Berk Hess authored Nov 26, 2020
  a6dc459b
Nov 24, 2020
- Fix gmx h2order -d option · e2ebcdb7
  Paul Bauer authored Nov 24, 2020 and Mark Abraham committed Nov 24, 2020
  e2ebcdb7
Nov 23, 2020
- Fixes for Intel and container build fixes · 88cf35cd
  Paul Bauer authored Nov 23, 2020 and Artem Zhmurov committed Nov 23, 2020
  88cf35cd
Nov 11, 2020
- Fix gmx do_dssp CHARMM support · b2e65bc8
  Paul Bauer authored Nov 11, 2020
  b2e65bc8
- Fix segmentation fault in gmx pairdist · e40e081e
  Paul Bauer authored Nov 11, 2020
  e40e081e
Nov 10, 2020
- Fix dHdl and foreign energy clearing at checkpointing · dd801b38
  Berk Hess authored Nov 09, 2020 and Paul Bauer committed Nov 10, 2020
  dd801b38
- Fix MTTK constant energy bugs · 0c4acdcd
  Pascal Merz authored Nov 09, 2020
  0c4acdcd
Nov 02, 2020
- Rework handling of PATH-like variables in GMXRC.bash/zsh · 7f00d40f
  Andrey Alekseenko authored Oct 29, 2020
  7f00d40f
Oct 22, 2020
- Use and properly initialize PRNG when hardware random number generation is not working · 371d11b5
  Artem Zhmurov authored Oct 22, 2020 and Andrey Alekseenko committed Oct 22, 2020
  371d11b5
- Change outdated remdine references to gitlab · cff1299f
  Christian Blau authored Oct 22, 2020 and Mark Abraham committed Oct 22, 2020
  cff1299f
Oct 21, 2020
- Fix pull code bug with DD and atom sets · bd80f27d
  Berk Hess authored Oct 21, 2020
  bd80f27d
- Ensure that gmx covar does not access indices out of bounds · 87571149
  Christian Blau authored Oct 21, 2020 and Paul Bauer committed Oct 21, 2020
  87571149
- Clarify that mdtutorials are not provided by the gromacs team · f3df75d6
  Christian Blau authored Oct 21, 2020 and Paul Bauer committed Oct 21, 2020
  f3df75d6
Oct 13, 2020
- Fix missing copyright and release notes · 8268b165
  Paul Bauer authored Oct 13, 2020
  8268b165
- Add missing header in shake to fix mac clang compilation · bea480df
  Christian Blau authored Oct 13, 2020
  bea480df
Oct 07, 2020
- Fix excessive hackblock warning output · 8ad71bb4
  Paul Bauer authored Oct 07, 2020 and Christian Blau committed Oct 07, 2020
  8ad71bb4
Oct 06, 2020
- Prepare for GROMACS 2020.5 · e3caeee0
  Paul Bauer authored Oct 02, 2020
  e3caeee0