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.
