Dear Gromacs users I am putting some restraints on bonds angles and dihedrals during free energy calculations for which the topology file section is as below:- ; distance restraints [ bonds ] ; i j type r0A r1A r2A fcA r0B r1B r2B fcB 7968 213 10 0.382 0.382 10.0 0.0 0.382 0.382 10.0 4184.000
[ angle_restraints ] ; ai aj ak al type thA fcA multA thB fcB multB 7959 7968 213 7968 1 89.40 0.0 1 89.40 41.840 1 213 7968 7922 7968 1 66.78 0.0 1 66.78 41.840 1 [ dihedral_restraints ] ; ai aj ak al type phiA dphiA fcA phiB dphiB fcB 7959 7968 213 218 1 174.86 0.0 0.0 174.86 0.0 41.840 7922 7968 213 211 1 149.95 0.0 0.0 149.95 0.0 41.840 7952 7968 213 211 1 167.76 0.0 0.0 167.76 0.0 41.840 grompp gives me warning that I have duplicate angle index when I remove column 4 (al) in angle restraints I get following message:- ERROR 1 [file topol.top, line 76867]: Incorrect number of parameters - found 5, expected 3 or 6 for Angle Rest. (after the function type). Could you please correct me in fixing this section, I followed table 5.14 of gromacs manual. Thanks in advance for your kind help. Regards. Sadaf -- 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 [email protected].
