[gmx-users] Measuring dihedral energy of various selections

[Berk Hess]

>From: Erik Marklund <erikm at xray.bmc.uu.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] Measuring dihedral energy of various selections
>Date: Fri, 18 Aug 2006 14:05:18 +0200
>
>Just from the top of my head, couldn't you just make a new mdp- and a
>tpr-file with different energy groups and then use mdrun -rerun on the
>old trajectory?

No, energy groups only work for non-bonded interactions.

You could remove or comment out all the dihedrals in the topology
that you do not want and then do mdrun -rerun

Berk.