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
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