[gmx-users] Dihedral restraints

[ABEL Stephane]

Thanks Mark for your reply 

In the log and edr files I only see an "Position Rest." term. So do you mean that the contributions on the dihedral restrains is added in in total energy without additional terms in the energy output in log file and the edr ?

Thank you in advance for the clarification. 

Stéphane


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Message: 3
Date: Wed, 9 Jan 2019 12:32:31 +0100
From: Mark Abraham <mark.j.abraham at gmail.com>
To: gmx-users at gromacs.org
Cc: "gromacs.org_gmx-users at maillist.sys.kth.se"
        <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: Re: [gmx-users] Dihedral restraints
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        <CAMNuMATC-w54oR=XV8qBiC+t1H1cWwcNKiSdfXnOja7XBOTyZQ at mail.gmail.com>
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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
>
> St?phane
> --