[gmx-users] trjconv_snapshot

[Justin A. Lemkul]

On 5/24/12 10:17 AM, rama david wrote:
> Hi ,
>
> You run extended simulation of 10 ns  on your first  10ns simulation .
> You get traj20ns.xtc.
> these new trajectory contain all the tme frame from onwards 10ns.
> So if you are giving command
>
> trjconv –f traj20ns.xtc –s topol.tpr –b 10000 –e 10000 –o
> snapshot20ns.gro      (Note: traj20ns.xtc is not a full trajectory, it just a
> trajectory of second 10ns simulation)
>
> with traj20ns.xtc if you need 20 ns snapshot use -b 20000 -e 20000
>
>

Even easier: trjconv -dump 20000

In any case, the second run should have generated the final snapshot.  By 
default, mdrun always writes the last frame to a coordinate file.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================