Thank you for the kind reply. I will compute and update in the post.
*Thank you* *Gangotri Dey* Postdoctoral Associate Rutgers University New Brunswick Chemistry and Chemical Biology 174 Frelinghuysen Road, Piscataway, NJ 08854 Phone: +16092162254 On Fri, Aug 4, 2017 at 10:31 AM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > You should expect changes, you're not freezing the angles in place. You're > making it less energetically favourable for them to change. But if the > environment is strong enough, they'll respond to that. Increase kfac by a > factor of a thousand and they'll probably not move noticeably. Whether that > is a good idea is something you might find out later :-) > > Mark > > On Fri, Aug 4, 2017 at 4:16 PM gangotri dey <holyriv...@gmail.com> wrote: > > > Hello! > > > > I posted a question a few days back and I got a reply but it still does > not > > work. > > > > I have a small drug molecule that I would like to compute. I want to > > restraint the Ramachandran dihedral angles. I have used the following > lines > > in the .itp file for the molecule. It was suggested that I increase the > > force constant, which I did. However, I still see the change in the > > dihedral angles after the NVT, NPT and Production run. I am not sure how > > best it can be implemented. > > > > > > > > [ dihedral_restraints ] > > ; ai aj ak al type phi dphi kfac > > 698 702 692 691 1 -142.56 0 100 > > 719 712 716 698 1 -84.24 0 100 > > > > 702 698 716 712 1 50.3766 0 100 > > 695 691 692 702 1 -166.8294 0 100 > > > > > > My .mdp file is similar to the one used in the Bevan lab tutorial online. > > > > > > > > > > *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. > > > -- > 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. > -- 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.