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more on forcefield AutomaticBuild #134: Commit c3f6aa5 pushed by conradhuebler
February 18, 2024 22:37 12m 59s master
master
February 18, 2024 22:37 12m 59s
load mol2 files, fix opt before md AutomaticBuild #133: Commit 97a091f pushed by conradhuebler
February 11, 2024 21:39 14m 6s master
master
February 11, 2024 21:39 14m 6s
stop md if there are too many errors AutomaticBuild #132: Commit 3309893 pushed by conradhuebler
January 30, 2024 22:06 12m 53s master
master
January 30, 2024 22:06 12m 53s
update rattle and com during md AutomaticBuild #131: Commit d109900 pushed by conradhuebler
January 25, 2024 23:19 14m 34s master
master
January 25, 2024 23:19 14m 34s
Merge branch 'master' into lbfgs and update hessian/opt AutomaticBuild #130: Commit 989c1cc pushed by conradhuebler
January 7, 2024 23:03 12m 44s master
master
January 7, 2024 23:03 12m 44s
add harmonic and logfermi (WIP) wall potential to md calculation AutomaticBuild #129: Commit e20b4c9 pushed by conradhuebler
January 4, 2024 23:12 12m 50s master
master
January 4, 2024 23:12 12m 50s
use partial charges to calculate dipole moment + atom-wise scaling AutomaticBuild #128: Commit b921623 pushed by conradhuebler
December 31, 2023 23:19 12m 19s master
master
December 31, 2023 23:19 12m 19s
update rattle and tbliteinterface AutomaticBuild #127: Commit 2173488 pushed by conradhuebler
December 27, 2023 22:37 12m 29s master
master
December 27, 2023 22:37 12m 29s
more smaller changes AutomaticBuild #126: Commit ac8f4f0 pushed by conradhuebler
December 2, 2023 16:24 13m 29s master
master
December 2, 2023 16:24 13m 29s
Merge branch 'master' of github.com:conradhuebler/curcuma AutomaticBuild #125: Commit 2244f88 pushed by conradhuebler
December 1, 2023 23:18 13m 38s master
master
December 1, 2023 23:18 13m 38s
add solvation to gfn methods via tblite AutomaticBuild #124: Commit 5929000 pushed by conradhuebler
November 27, 2023 16:12 14m 22s master
master
November 27, 2023 16:12 14m 22s
fix csvr temperature AutomaticBuild #123: Commit ee0da39 pushed by conradhuebler
November 22, 2023 23:34 15m 17s master
master
November 22, 2023 23:34 15m 17s
make random seed changeable for md runs AutomaticBuild #122: Commit 2f0260c pushed by conradhuebler
November 22, 2023 10:54 14m 37s master
master
November 22, 2023 10:54 14m 37s
new (#6) AutomaticBuild #121: Commit 1b353e6 pushed by hattiwie
November 20, 2023 13:41 14m 44s master
master
November 20, 2023 13:41 14m 44s
new AutomaticBuild #120: Pull request #6 synchronize by hattiwie
November 20, 2023 13:40 11s hattiwie:master
hattiwie:master
November 20, 2023 13:40 11s
logo (#5) AutomaticBuild #119: Commit 6ab3455 pushed by conradhuebler
November 20, 2023 13:21 15m 42s master
master
November 20, 2023 13:21 15m 42s
add gyration radius for post processing AutomaticBuild #117: Commit 85fc5b3 pushed by conradhuebler
November 9, 2023 15:36 14m 45s master
master
November 9, 2023 15:36 14m 45s