MOLECULE SIMULATION METHOD, MOLECULE SIMULATION DEVICE, MOLECULE SIMULATION PROGRAM, AND RECORDING MEDIUM RECORDING THE PROGRAM

摘要

A molecule simulation method for estimating the physical property values or the physical quantities of a preset shape from simulation includes a step of arranging atoms on that shape, a step of acquiring the interatomic potential based on the position of the atoms arranged in the step for arranging atoms, and a step of acquiring the physical property value or the physical quantities by performing molecule dynamics calculation based on the interatomic potential obtained at the step of acquiring interatomic potential.