Dear Gromacs Users, I want to use dihedral constraint in gmx.
I directly type the following onto my topol.top file : -------------------------------------- [ dihedral_restraints ] ; ai aj ak al type label phi dphi kfac power ; phi C'(n-1) - N - CA - C' 506 505 502 503 1 1 180 0 1 2 -------------------------------------- Do I also need to add these to *mdp file? --------------------------------------- dihre = yes dihre_fc = 15000 ------------------------------------- Because I only need to contraint some of the dihedrals, I will not constraints all of them. If I add the above on *mdp file, will all the dihedrals be constrainted? Another quesiton is what is the format of this dihedral constraints on *rtp file? How about the angle constraints? That would save a lot of work if pdb2gmx can automatically add these constraints to *top file. Thanks a lot for the help! Steven -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
