[gmx-users] Re:gmx-users Digest, Vol 108, Issue 130

Justin Lemkul jalemkul at vt.edu
Sun Apr 21 16:03:29 CEST 2013

On 4/21/13 9:47 AM, aixintiankong wrote:
> Dear,
> could you tell me more detailed about to extract frames  from a MD to align.
> i try the follow command,but it does not work,
>     trjconv -s topol.tpr -f traj.xtc -skip 10  -pbc nojump -sep.
> could you tell me how to align all the frames with the first pdb file that was  extracted from traj.xtc ?

trjconv -fit rot+trans

Extract frames from the fitted trajectory produced by that command.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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