Hi
I am trying to model a MOF solvation in water. I would like to treat MOF as a rigid framework. I have non-bonded parameters of MOF available from literature and bonded parameters from UFF (calculated using Avogadro) I mentioned bond and angle constraints in my mdp files and I would like to specify dihedral restraints so as to maintain MOF rigid. How can I restrain all the dihedrals of MOF in dihedral restrain, for a single unit cell I have about 1000 dihedrals. Thank You With Regards Nagasree Garapati Research Assistant Professor Dept of Chemical and Biomedical Engineering West Virginia University PO Box 6102 Morgantown, WV 26506-6102 304 293-5028<tel:304%20293-5028>(O) 304 276-3674(M) -- 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.
