Last question (I hope). How can I choose the force constant?
Indeed for the version 4.5, the force constant is defined by the option dihre_fc in the mdp input file. After this force is multiply by kfac contained in the dihedral_sections in the topology file Now this option is obsolete. The force constant is defined by kfac in gromacs4.6 ? If yes, kfac has now a unit. In kJ.mol-1.rad-2 ? Thank you -- View this message in context: http://gromacs.5086.n6.nabble.com/Problem-with-dihedral-restraint-in-gromacs-4-6-tp5005302p5005420.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
