unanswered martini3 water and ions problems using insane

  • mordurx
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1 year 6 months ago #9087 by mordurx
i am using insane.py
I have applied the change of the manual says about
change (from W to WN) and ions (from NA and CL to TNA and TCL, respectively) in the .top file, but
i have match errror with .gro file
get the follow error
atom name 9006 in topol.top and CG.gro does not match (NA - NA +)
atom name 9001 in topol.top and CG.gro does not match (WN- W)
is there a way to have an "alias command" similar to charmm, to correctly rename the files?
Is there a way that I don't have to do it manually every time I do a simulation?

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