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Created date
Make sure makeStartingStructureWhole.py is no longer confused by ligands containing an OC2 atom
!6
· created
Dec 21, 2023
by
Sebastian Wingbermuehle
updated
Dec 21, 2023
Work around a GROMACS post-processing bug
!5
· created
Dec 14, 2023
by
Sebastian Wingbermuehle
Merged
updated
Dec 18, 2023
Scripts to perform an additional energy minimisation
!4
· created
Sep 20, 2023
by
Sebastian Wingbermuehle
1
updated
Sep 29, 2023
Remove complexated ions from trajectories and two minor fixes to post-processing
!3
· created
Sep 20, 2023
by
Sebastian Wingbermuehle
Merged
updated
Sep 20, 2023
Correct file management after successful equilibration
!2
· created
Jul 26, 2023
by
Sebastian Wingbermuehle
Merged
1
updated
Jul 26, 2023
Add NpT equilibration to BAP workflow
!1
· created
Jul 24, 2023
by
Sebastian Wingbermuehle
Merged
7
1
Approved
updated
Jul 24, 2023
