[gmx-users] gmx velacc
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 A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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