[gmx-users] extracting specfic trajectories?
Justin A. Lemkul
jalemkul at vt.edu
Sun Sep 14 02:17:28 CEST 2008
> Thanks Justin for your prompt response,
> I have issued the command
> trjconv -f 5ns_trj.xtc -skip 1000 -o every1000steps.xtc, means the
> output trajectory will contain only 1000th step interval values till
> 5ns, excluding remaining. How can I know that whether generated
> trajectory file right or wrong?
The value passed to -skip is the number of frames to skip, not necessarily the
time interval or number of steps that are skipped.
You can check the resulting trajectory with gmxcheck.
> Thanks alot for any suggestion.
> On Sat, 13 Sep 2008 Justin A.Lemkul wrote :
> >minnale wrote:
> >> Hi all,
> >>I have run the simulation with 100 steps interval in .log file till
> 5ns, now I want to extract the new trajectory file should conatin with
> 1000 steps inerval trajectories excluding remain steps. I want new
> trajectory like 1000, 2000, 3000, 4000, 5000,....... steps.
> >>Could anyone tell me detail suggestion please.
> >>Thanks in advance.
> >Trajectory manipulations are done with trjconv. Have a look at
> trjconv -skip.
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> >-- ========================================
> >Justin A. Lemkul
> >Graduate Research Assistant
> >Department of Biochemistry
> >Virginia Tech
> >Blacksburg, VA
> >jalemkul[at]vt.edu | (540) 231-9080
> Rediff Shopping
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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