lammps学习L-J势函数涉及各物理量单位体制.docxVIP

LJ势函数单位体制The lj/cut styles compute the standard 12/6 Lennard-Jones potential, given by Rc is the cutoff.units ljFor style lj, all quantities are unitless. Without loss of generality, LAMMPS sets the fundamental quantities mass, sigma, epsilon, and the Boltzmann constant = 1. The masses, distances, energies you specify are multiples of these fundamental values. The formulas relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given. Thus you can use the mass sigma epsilon values for a specific material and convert the results from a unitless LJ