Hi Facundo, This is intended. The actual dihedral is a combination of two simpler types.
Cheers, Tsjerk On Tue, Dec 24, 2013 at 8:07 PM, fciocco <fcio...@gmail.com> wrote: > Hi, > > I'm not sure if this is a bug, but I have noted that in aminoacids.c.tdb > (gromos 54a7 FF) two different dihedrals are defined for the same set of > atoms: > > for [ COO- ] C-termini: > > [ dihedrals ] > N CA C O2 gd_45 > N CA C O2 gd_42 > > and for [ COOH ]: > > [ dihedrals ] > N CA C O gd_45 > N CA C O gd_42 > CA C O HO gd_12 > > regards, > Facundo > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/bug-in-aminoacids-c-tdb-gromos-54a7-tp5013519.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > 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. > -- Tsjerk A. Wassenaar, Ph.D. -- 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.