[gmx-users] velocity

[Mark Abraham]

Hi,

An xtc file only contains positions. Your nstvout affects the trr file.
Notice how sharing your command line got you the answer you needed ;-)

Mark

On Mon, May 28, 2018, 18:12 Atila Petrosian <atila.petrosian at gmail.com>
wrote:

> Dear Justin,
>
> In my last md simulation, I used
>
> nstxout = 1000
> nstvout = 1000
> nstxtcout         = 1000
> nstenergy = 1000
> nstlog = 1000
>
> After your suggestion, I used gmx traj -f npt.xtc -s npt.tpr  -ov veloc.xvg
> -n index.ndx
>
> veloc.xvg file is as follows:
>
> ---------------------------------------------------------
>
> @    title "Velocity"
> @    xaxis  label "Time (ps)"
> @    yaxis  label "Velocity (nm/ps)"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ s0 legend "atom 1 X"
> @ s1 legend "atom 1 Y"
> @ s2 legend "atom 1 Z"
> .
> .
> .
> @ s2838 legend "atom 947 X"
> @ s2839 legend "atom 947 Y"
> @ s2840 legend "atom 947 Z"        *** (last line of file) ***
>
> ----------------------------------------------------------
>
> There is no velocity values. Is my manner wrong?
> --
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