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Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
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Respect original topology headers/preprocessing options #63

Open ijpulidos opened 4 years ago

ijpulidos commented 4 years ago

When dealing with the insane.py script I noticed that when solvating a CG protein with

insane -o system_solvated.gro -p system.top -f system.gro -sol W -salt 0.15 -center

The headers of the original system.top file are ignored and then just simply changed to #include "martini.itp". I think insane.py should respect the prevopis original header or preprocessing options, for example including different martini specifications files or specifying custom system itp files.