[gmx-users] Re: dihre_fc option in new 4.6.1 version

grant grant.rotskoff at gmail.com
Sat Apr 20 16:17:20 CEST 2013


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


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.

More information about the gromacs.org_gmx-users mailing list