Hi, As explained in a previous post, the way in which you activate dihedral restraints in your system has changed. To run with dihedral restraints, you topology should include the following lines:
[ dihedral_restraints ] a1 a2 a3 a4 fnID phi dphi k The last entry is the force constant. Because the source code calls this variable kfac, there's been some confusion in previous discussion. If you're still confused about this, take a look for yourself: the implementation is in src/gmxlib/bondfree.c::dihres Best, Grant -- View this message in context: http://gromacs.5086.x6.nabble.com/dihre-fc-option-in-new-4-6-1-version-tp5006231p5007494.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
