LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] regarding fix neb
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] regarding fix neb

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 17:46:50 -0400

On Wed, Oct 11, 2017 at 5:15 PM, Deepesh Giri <pravindeepesh@...24...> wrote:
Dear Lammps users,

I have been running NEB calculations for some time and one of the lines in my script where I define the spring constant is as follows:
"fix 1 all neb 10"
Then I realized that I can add perpendicular components of the force in this script when I went through the Lammps documentation. I change the above line to
"fix 1 all neb 10 perp 10"
The NEB script was working fine in first case but when I added perpendicular component then it gives the output as "illegal NEB command". I tried all the commands given in the documentation but none of them worked. And when I using "fix 1 all neb 10" then it works completely fine. It is really perplexing. Is there anything that I should take care of while adding the perpendicular component ?

​are you looking at the documentation that matches the version of LAMMPS you are using?
the online documentation always represents the very latest development version, which may have new features and differences in syntax to older versions of LAMMPS.

as you can see here: ​

the syntax and features for NEB were changes with LAMMPS version 20 June 2017




Check out the vibrant tech community on one of the world's most
engaging tech sites,!
lammps-users mailing list

Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.