[gmx-users] Calculation of Temperature of Cluster

[Rasoul Nasiri]

Justin,
Thanks for your comment.

Instead of .xtc, I just used .trr in which nstvout isn’t zero. I'm still
encountering to empty file for temperature.

Rasoul


On Mon, Apr 8, 2013 at 2:10 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> On Mon, Apr 8, 2013 at 9:08 AM, Rasoul Nasiri <nasiri1355 at gmail.com>
> wrote:
>
> > Bellow is my command which I used:
> >
> > g_clustsize_d -f traj.xtc  -s topol.tpr -n n.ndx -nc nclust.xvg -mc
> > maxclust
> > .xvg -ac avclust.xvg -mcn maxclust.ndx -cut 0.516 -temp Tempe.xvg
> >
> >
> Then it is exactly what I said. Temperatures require velocities. Velocities
> are not stored in .xtc files and thus you can't extract any temperature
> information in this way.
>
> -Justin
>
> --
>
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540)
> 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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