Dear GROMACS users, I am trying to extend the CHARMM force field of graphene by polarization of carbon atoms. I need to use the rigid rod dipole model, with a dipole on each carbon atom, with length of 0.7 A° combined with a charge of 0.1 e, which yields a polarization of 0.910 A°^3 (GRAPPA).
Can you suggest me some literature where I can get some idea how to do it? In GROMACS manual, I have found Chapter 4.4. related to the polarization but it contains only information on simple polarization, water polarization and Thole polarization and doesn't provide some hint how to extend a given force field. Thank you for your answer in advance. Greetings Zuzana -- 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.
