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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 19 Nov 2017 08:54:39 -0500

On Sun, Nov 19, 2017 at 2:58 AM, Fahim Faraji <fahimfaraji@...12...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,

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.