Em 22/07/2015 14:51, "Christopher Neale" <chris.ne...@alum.utoronto.ca> escreveu: > > Dear Users: > > I believe that gromacs 5 pdb2gmx does not faithfully reproduce the AMBER99sb-ILDN force field.
It is not exclusive behavior for any particular FF. I've got same error for Gromos54a7. If one uses multiple terms to describe a dihedral in any force field in Gromacs 5.X series, it is strongly recommended to check the topology twice. I wanted to make a notice here so that people who are using that combination can compare the topologies they get out of gromacs 5 pdb2gmx to gromacs 4 pdb2gmx. > > Details are here: http://redmine.gromacs.org/issues/1778 > > Thank you, > Chris. > -- > 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.
