[gmx-users] Compute average forces along a trajectory

[Simone Orioli]

Dear Mark,
Thanks. I did not specify that parameter, as you correctly suggested. I'm
re-running the simulations and see what happens.

Thanks
Simone

Il lun 2 apr 2018, 17:44 Mark Abraham <mark.j.abraham at gmail.com> ha scritto:

> Hi,
>
> Probably you didn't use nstfout to save forces - use gmx check -f on your
> trajectory file to see.
>
> Mark
>
> On Mon, Apr 2, 2018, 15:55 Simone Orioli <simone.orioli at unitn.it> wrote:
>
> > Dear all,
> > I have a short simulation in implicit solvent and I want to compute the
> > average force acting on the molecule at each frame. I tried to run the
> > following
> >
> > g_traj -f traj.trr -s traj.tpr -cf -af force.xvg
> >
> > but I get the following error:
> >
> > No frames found for average force, will not write force.pdb.
> >
> > The .trr and .tpr files are provided as output of the md simulation. What
> > am I doing wrong? Thanks.
> >
> > Simone
> > --
> >
> >
> ----------------------------------------------------------------------------------
> > Simone Orioli
> > PhD Student in Statistical Mechanics of Biomolecules
> >
> > Dipartimento di Fisica
> > Universita' degli Studi di Trento
> > Via Sommarive 14, Povo (Trento)
> > 38123, Italia
> >
> > Phone: +39 333 8116141
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