I am trying to simulate carbon nanotubes with some doping. The way i am doping my nanotube is by B-N codoping.
i generated the structure but stuck with the topology. i know i need to have the bonded and nonbonded interaction parameters for Boron and Nitrogen to do the work but i dont understand how i can get those. i am using the modified oplsaa force field for the simulation of CNT structure. will the default parameters in the oplsaa be okay for my simulation? if not how can i get the parameters? thanks in advance -- 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.
