I want to simulate a material with 3 atom types in LAMMPS, but the LJ parameters aren't available in any source. How can I calculate them?

I am trying to find the thermal conductivity of a material with 3 atoms kinds through the Green-Kubo method. I could find the LJ pair coefficients of the material in any literature or database. I...

20 August 2024 8,867 1 View