Insane
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Respect original topology headers/preprocessing options
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.