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.
Can we use a many-body potential with bonds, angles, etc.?
Thanks and regards,
Fahim
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.
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