Brenner potential for graphite

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,
I would like to use the Brenner potential for graphite.
Is the Brenner potential introduced in

D. W. Brenner and O. A. Shenderova and J. A. Harrison and S. J. Stuart and B. Ni and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J, Phys.: Condens. Matter, 2002

available in LAMMPS potentials? If yes, which file?

Best regards,

Nima Piroumand

2

Hi Nima,

The REBO2 potential of Brenner et al. is available in the rebo; airebo; airebo/morse pair_styles:

http://lammps.sandia.gov/doc/pair_airebo.html

In order to use the 2002 REBO2 potential, you must set the LJ and Torsion flags of the potential to 0 in order to turn those terms off, as described in the documentation.

Best,

Thomas O’Connor

Ph.D. Candidate

Johns Hopkins University