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 https://www.dropbox.com/s/hcxotrq1hyeg06z/bilayer.pdb?dl=0 Thank you -- *Regards,* *Rahul * -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
