jalemkul at vt.edu
Mon May 28 17:51:20 CEST 2018
On 5/28/18 11:49 AM, Atila Petrosian wrote:
> Dear Mark,
> Thanks for your answer.
> "Only if you asked for velocity information to be written to the
> trajectory, with nstvout"
> Usually, I use the following lines in mdp files:
> nstxout = 1000
> nstvout = 1000
> nstxtcout = 1000
> nstenergy = 1000
> nstlog = 1000
> But, I get only position of atoms in time steps using VMD while I need to
> the velocity values for each time in time steps.
Inspect the contents of your .trr file to verify what you have (is what
you "usually" do what you "always" do, or did you forget something in
this case?) and then, if velocities are present, extract what you need
with gmx traj.
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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