LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Tersoff potential with bonds, angles, etc.
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Tersoff potential with bonds, angles, etc.

From: Fahim Faraji <fahimfaraji@...24...>
Date: Mon, 20 Nov 2017 12:21:11 +0330

I noticed that the problem was because that the tersoff potential file that I was using was not compatible with the input script in terms of the units (metal vs real).
By the way, thank you Axel.


On Sunday, November 19, 2017, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Sun, Nov 19, 2017 at 2:58 AM, Fahim Faraji <fahimfaraji@...24...> wrote:
Dear Lammps users,
I am simulating SPC/E water confined between graphene sheets. When I do not assign any potential for carbon atoms of the graphene sheets and they are just fixed particles, there is no problem.
But when I assign them a Tersoff potential, I get an error; even if I do not integrate the equations for carbon atoms and they are still fixed particles.

​please be a bit more "scientific" in your report: what error exactly? what version of LAMMPS? what machine/platform? what is the pair style system setup (best provide a small but complete demo input deck)?​
Can we use a many-body potential with bonds, angles, etc.?

​in many-body potentials, bonds/angles are implicit.


Thanks and regards,

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.