Hi, Jeniffer, I've never simulated polyacetylene. But the common approach starts with literature research. See what force field others used.
Terry On Fri, Sep 12, 2014 at 9:11 AM, <jviss...@fisica.ufpr.br> wrote: > Hello, > > My name is Jeniffer and i'm having some trouble to find the correct force > field to put in my MD simulation using GROMACS. I'm working with a > molecule of polyacetylene "trans" in vacuum and i would appreciate if you > could indicate me the correct force field for this molecule. > > Thanks for all > > Best regards > > Jeniffer > > > -- > 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. > -- 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.
