[ase-users] Fwd: Reaction Coordinate for NEB calculations

Luis Sandoval luisand at gmail.com
Sat Apr 23 16:23:57 CEST 2022


---------- Forwarded message ---------
From: Luis Sandoval <luisand at gmail.com>
Date: Mon, Jul 26, 2021 at 10:42 AM
Subject: Reaction Coordinate for NEB calculations
To: <ase-users at listserv.fysik.dtu.dk>


Hello ASE Users,

How is the reaction coordinate defined in NEB calculations? Is it a square
root of the sum of the atom-by-atom squared distances between neighbor
images?

Regards,

Lui
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20220423/4b3270d8/attachment.htm>


More information about the ase-users mailing list