Hi, I am using ffoplsaa.itp as my force field to do a simulation using GROMACS. I have a question about how to write the parameters in dihedrals in the itp file.
[ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 1 2 5 6 1 0.0 3.77 3 0.0 3.77 3 ; dih CAA CBF OAW CBH 2 5 6 9 1 0.0 3.77 3 0.0 3.77 3 ; dih CBF OAW CBH OAY 5 6 9 10 1 0.0 3.77 3 0.0 3.77 3 ; dih OAW CBH OAY CBJ 6 9 10 13 1 0.0 3.77 3 0.0 3.77 3 ; dih CBH OAY CBJ OBA 9 10 13 14 1 0.0 3.77 3 0.0 3.77 3 ; dih OAY CBJ OBA CBL Then if I am choosing ffoplsaa.itp force field, what is the meaning for c0,c1 and m under the [dihedrals]? Since i know that GROMOS and OPLS force field have a different format for proper dihedrals. For OPLS it seems there are four other parameter like v1 v2 v3 v4. Then my question is how can i define the dihedral parameters in itp file based on ffoplsaa force field in GROMACS? Thanks a lot! Yanmei -- Yanmei Song Department of Chemical Engineering ASU _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
