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uppittu11 / analysis

Analysis scripts for molecular dynamics simulations of stratum corneum lipid multilayers.
MIT License
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User defined selection #49

Closed chrisiacovella closed 4 years ago

chrisiacovella commented 4 years ago

I just added in a simple option to allow the user to pass a custom lipid selection to the code.

E.g., analyze -f trimmed_470.xtc -c confout.gro -o ao_chol1 -n 1 --reload --select='resname ffa24'

to just analyze ffa24

chrisiacovella commented 4 years ago

Changes made, but we still have the Python37 test failing.