On 4/19/13 8:03 AM, aixintiankong wrote:
At 2013-04-14 11:07:39,aixintiankong <aixintiank...@126.com> wrote:
Dear,
I have made a 10ns prodution MD, I want to extract frames from the
molecular dynamics simulations at regular intervals of 10ps and keep the file
as individual pdb file. The dt=0.002，nstxtcout = 500，i want to use the
follow command ,
trjconv -s topol.tpr -f traj.xtc -skip (number) -o conf.pdb -sep
but i don't now how to set the number of skip,please help me.
Your .mdp settings suggest that you have saved frames every 0.1 ps. Confirm
with gmxcheck. If you have frames every 1 ps and want output every 10 ps, then
10/1 = 10 for the value of -skip.
-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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