Hello LAMMPS community,

I came across this paper,

Levesque, Maximilien, et al. “Structure and dynamics in yttrium-based molten rare earth alkali fluorides.” *The Journal of chemical physics* 138.18 (2013): 184503.

and found the Equation (2) to compute the electrical conductivity,

This equation is very similar with the Einstein-Smoluchowski relation, which relates the self-diffusivity coefficient to mean-square displacement of MD simulation

My question is how can I compute the quantities in Equation (2) in LAMMPS? Is there an analogous compute for atomistic charges, as in ‘compute msd’ command at http://lammps.sandia.gov/doc/compute_msd.html? Please let me know if so.

Many thanks,

Anh Tran