Hi Raja, [ pairs ] is a molecule level directive and so has to fall under a [ moleculetype ] directive. If you want to add pair types based on atom types, similar to [ bondtypes ], you'll have to use... [ pairtypes ]
Try to get hold of the force field lay out if you're tampering with parameters. Check the manual. Cheers, Tsjerk On May 9, 2015 07:21, "Raj D" <gromacs.fo...@gmail.com> wrote: > Dear Users, > I am introducing a new ff for a small molecule in the Amber forcefield , I > have itp file for the new molecule ( by antechamber ) and uses RB potential > for proper dihedrals and so tried to copy and paste [ pairs ] directive > from itp file to ffbonded.itp but grompp run reports invalid directive > usage error and the location of the directive is after [ bondtypes] > directive ....I don't know what is the cause of source of error and I also > tried to move the [ pairs] directive to various locations in the file but > the problem still persists. Please help me. > Regards, > Raja > -- > 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.
