I am trying to implement dihedral restraints for lipids in a bilayer using what is suggested here:
http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints However, although the dihedral angles seem to be restrained fine, the leaflets move apart by 10s of nanometers along +z over a nanosecond or so, after which of course, the simulation crashes. Can anyone suggest what I might be doing wrong? version 4.5.4 In the mdp file: ;dihedral restraints dihre = yes dihre_fc = 100 In the topology: [ dihedral_restraints ] 17 18 19 20 1 1 100 0 1 2 18 19 20 21 1 1 100 0 1 2 19 20 21 22 1 1 100 0 1 2 20 21 22 23 1 1 100 0 1 2 21 22 23 24 1 1 100 0 1 2 ... etc. Himanshu -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
