[gmx-users] Calculation of Temperature of Cluster
nasiri1355 at gmail.com
Mon Apr 8 15:24:47 CEST 2013
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.
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>
> > 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540)
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