MOLECULAR SIMULATING METHOD, MOLECULAR SIMULATION DEVICE, MOLECULAR SIMULATION PROGRAM, AND RECORDING MEDIUM STORING THE SAME

摘要

A molecular simulation method that acquires physical properties or physical quantities of a predetermined shape using simulation, including arranging atoms in the predetermined shape, acquiring interatomic potential based on positions of the arranged atoms, and carrying out a molecular dynamics calculation based on the acquired interatomic potential, and acquiring the physical properties or the physical quantities.