[gmx-users] Dihedral restraints

[Mark Abraham]

Hi,

IIRC that's enough, for dihedral restraints. You will see energy
contributions from the the restraints appear in your .log and .edr files if
the restraints are active. I don't recall if there is anything printed by
mdrun before the simulation commences.

Mark

On Wed, Jan 9, 2019 at 10:14 AM ABEL Stephane <Stephane.ABEL at cea.fr> wrote:

> Hello
>
> I would like to apply some dihedral restraints in different residues of my
> protein during the production stage. For that I have added at the end of
> the protein itp the section
> [ dihedral_restraints ]. Is it enough ? Should I add something else in the
> mdp ?  In other words, how to be sure that the restraints are effectively
> applied during the run ?
>
> I am using GROMACS 2018.2
>
> Thank in advance and happy new year to all
>
> Stéphane
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