What are the units of the Lennard Jones potential?
Lennard Jones particles have two parameters in the potential, plus a mass. This is only enough to define the dimensions of length, mass and energy, so one simulation of Lennard-Jones is the same as any other – it can’t be “fitted” to the behaviours of a particular material. You may find it useful to use “real” units, setting the minimum of the potential to be about 5eV and 2.5Angstroms, with the mass appropriate for an atom (a few tens of proton masses). If you use such units, and SI units for the Boltzmann constant, then the temperature scale will come out to be something sensible. However, you should be aware of numerical over/underflow errors if expressing 1 angstrom in metres and raising to the fourteenth power.
