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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: 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.

Fahim

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.

axel.​

 
Thanks and regards,
Fahim 

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.