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[sys prep] Gromacs Improvements #5

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ravenswing opened this issue May 17, 2024 · 0 comments

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ravenswing commented May 17, 2024

unify running with apo vs. holo
make sure naming and argument ordering is consistent
better group selection (e.g. Protein_LIG throughout)
--> auto-renaming Protein -> Protein_LIG in .mdp and .sh files
new function: auto-run prep
fix: fix_itp_includes interaction with chains and numbers
fix: step 04 POSRES Ca renaming
??? put input files into lib
[EXTRA] create a pipeline for more automatic running over many systems

ravenswing added enhancement new labels

ravenswing self-assigned this

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