Hello all, I am a relatively new user of gromacs. Hence, I am encountering some problem.
I am studying few drug molecules onto a metal oxide surface. I would like to constrain the Ramachandran angles. I am using gromacs version 5.4.0. I have added the dihedral restraint angles in the itp file that reads as follows. [ dihedral_restraints ] ; ai aj ak al type phi dphi kfac 698 702 692 691 1 163.19 0 1 719 712 716 698 1 -84.24 0 1 712 716 698 689 1 -35.93 0 1 702 692 691 686 1 180.42 0 1 I have read in this forum that there is no need to add any more key words like the previous version in the mdp file. However, the dihedral angles are changing and I am not sure how to restrain them. Is there any part that I am missing. *Thank you* *Gangotri Dey* -- 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.
