Dear all, I included the following dihedral potential function in a topology:
V(phi2) = -5.865 + 7.470 [1+cos(phi2-180°)] + 3.99 [1+cos(2 phi2)] + 1.1 [1+cos(3 phi2-180°)] The problem is about representing the constant term -5.865. Using equation 4.61 (Gromacs 4.0 manual): V(phi) = k * (1 + cos (n phi - phis) ) I specified: V = -5.865 * (1 + cos (0 - 90) ) = -5.865 with multiplicity n=0 That leads to the entry in the topology file: 22 23 24 25 1 90 -5.685 0 This worked fine in Gromacs 3.3, but in Gromacs 4.05 I get the error message (from Grompp): Fatal error: Value of 'multiplicity' in Proper Dih. is 0, which is smaller than the minimum of 1 I wonder, if this is a bug in Gromacs 4.05, or if there is any better way to specify a constant term in a dihedral potential function. Many thanks Andreas _______________________________________________ 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
