[gmx-users] gmx velacc
Justin Lemkul
jalemkul at vt.edu
Tue Jan 2 13:47:01 CET 2018
On 1/2/18 7:38 AM, dgfd dgdfg wrote:
> Hi. This is my first letter to this list, sorry.
> version: :-) GROMACS - gmx help, 2016.4 (-:
> Problem with velacc command ( http://manual.gromacs.org/documentation/2016.4/onlinehelp/gmx-velacc.html ).
> In the folder with calculated long trajectory I input:
>
> gmx velacc -f traj.trr -mol -b 10 -e 20
>
> and select necessary group after question
>
> GROMACS output:
>
> Split group of 147 atoms into 1 molecules
> trr version: GMX_trn_file (single precision)
> Last frame -1 time 0.000
> Last frame -1 time 1100.000
> Not enough frames in trajectory - no output generated.
>
>
> What is wrong in my input and why "Last frame" is printed twice?
>
What does gmx check tell you about the contents of traj.trr? Are there
sufficient frames between 10 and 20 ps? Did you save velocities?
-Justin
--
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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry
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