Dear lammps users,

The Monte Carlo example here:

https://github.com/lammps/lammps/blob/master/examples/MC/in.mc

computes the Boltzman factor as:

“exp(atoms*(v_elast - v_e) / v_kT)”

My question is: why is it multiplying the numerator by number of atoms? What’s wrong with just dividing the difference in energy by kT? I mean “exp((v_elast - v_e) / v_kT)”

Note that the units are LJ in this example. Would it make a difference if units were real?

I’m also attaching the input file.

Thanks,

Jamal

monte carlo.in (3.12 KB)