I think you should recalculate charged of atoms of that molecule, the other properties can used from GAFF URL: https://qvu.netlify.com/#/
On Wed, Jun 20, 2018 at 3:36 AM Wahl, David M <dmw...@eagles.usi.edu> wrote: > Hello, > > > I am working on a molecular dynamics simulation in GROMACS and am curious > as to which force field will be the best to run a simulation on a small > organic molecule containing carbon, nitrogen, oxygen and hydrogen. Through > some research it seems that the general Amber force field (gaff) might be > the most suitable for such a molecule, although I wanted to see if anybody > has some other potential suggestions. > > > Thanks, > > > David > -- > 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.
