On 02/12/2013 03:19 PM, Justin Lemkul wrote:
Velocities are not stored in .xtc files. They are stored in .trr
files, if nstvout != 0 in the .mdp file.
-Justin
Hi Justin:
thanks for kind comments. I used the following settings and I didn't
generate .trr file:
nstxout = 0 ; Write coordinates to output .trr file every 2 ps
nstvout = 0 ; Write velocities to output .trr file every 2 ps
nstfout = 0
nstxtcout = 20000
nstenergy = 10000 ; Write energies to output .edr file every 2 ps
nstlog = 10000 ; Write output to .log file every 2 ps
probably that's the reason why it didn't have velocity informations....
My md is still running, I am just wondering, is there any way to extract
the last snapshot into .gro file with velocity information?
thanks
best
Albert
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