[gmx-users] gmx trjconv -force option doesn't seem to work.

[Mark Abraham]

Hi,

Gro format doesn't support fields for forces. Either write out.g96 file, or
use gmx traj (better)

Mark

On Thu., 20 Feb. 2020, 16:43 Justin Lemkul, <jalemkul at vt.edu> wrote:

>
>
> On 2/20/20 12:34 AM, 고연주 wrote:
> >
> >
> >    Hello!
> >
> >    I have a question about gmx trjconv -force option because it seems to
> work at all.
> >
> >
> >     I'm using GROMACS-5.1.5 version and I want to extract forces using
> gmx trjconv command.
> >
> >
> >     So I tried.
> >
> >
> >     gmx trjconv -f alad.trr -s alad.tpr -n alad.ndx -novel -force yes
> -pbc mol -o test.gro
> >
> >
> >
> >
> >
> >     However, the force was not obtained in test.gro.
> >
> >
> >
> >
> >
> >     How do I get the force corresponding to specific coordinates.
> >
> >
>
> Did you save forces in the .trr file? What does gmx check tell you? Also
> please note that version 5.1.5 is outdated so if there is some kind of
> bug it is not going to be fixed in that version and you should try using
> a more modern/supported GROMACS version.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
>
> Virginia Tech Department of Biochemistry
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> Blacksburg, VA 24061
>
> jalemkul at vt.edu | (540) 231-3129
> http://www.thelemkullab.com
>
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