[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6

Mark Abraham mark.j.abraham at gmail.com
Thu Feb 14 22:39:25 CET 2013

On Mon, Feb 11, 2013 at 5:20 PM, Landraille
<landry.charlier at univ-montp1.fr>wrote:

> 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 Now this option is obsolete.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 ?



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