[gmx-users] topology for bilayer graphene oxide

RAHUL SURESH drrahulsuresh at gmail.com
Thu Aug 2 12:53:46 CEST 2018

Hi Users

How do I generate the required .itp file to perform MD simulation for
bilayer Graphene oxide. structure in OPLSAA ff? Adapting the already
available server or script to generate the itp file look little vague.
Andre Minoia is pretty easy for monolayer  sheets or CNTs. In case of this
this bilayer graphene sheets with defects and oxygen the particular method
look very complicated to my knowledge. Is there any other method which will
me most suitable?

file link


Thank you
*Rahul *

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