[gmx-users] Compute average forces along a trajectory

[Mark Abraham]

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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