Two-center LJ potential for Nitrogen

Dear all,

I am going to simulate Nitrogen molecules using LAMMPS. As I found in
the literature, a two-center Lennard-Jones potential is necessary for
simulation of N2. Does anyone know how an input script should be
written for simulating N2 with a two-cneter LJ potential?

Best regards,

How you write lammps input scripts is explained in the documentation.
It is written specifically for people that ask questions like yours, so that one doesn't have to give the same answers over and over again.


If you specifically mean the 2CLJQ model that is composed of two identical Lennard-Jones sites a distance L apart plus an ideal point quadrupole of moment Q placed in the geometric centre of the molecule, then LAMMPS does not have this yet. You will have to code this up, or tabulate it using pair_style table.


I know how to write the simple LJ potential. I mean the part of input
script for a two-center LJ potential with specific sigma,epsilon and
elongation? How can I involve the respective molecular orientation for