[ase-users] Query about NEB

Protik Das protik77 at gmail.com
Mon Mar 6 09:21:12 CET 2017


Hi,

I have been trying to understand the NEB example (
https://wiki.fysik.dtu.dk/ase/tutorials/neb/diffusion.html#diffusion-tutorial).

In the script where the neb.traj file is manipulated, the last 5 images are
read. I am confused about how the trajectory file is organized. In the
example there are 5 images including the initial and final position. Does
that mean the last 5 structures are the relaxed structure of the 5 images
that were provided? I just started working with trajectory files, so I may
have been missing something.

Thanks.
-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
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