Molecular simulation method, the molecular simulation device, the record medium null which records the molecular simulation program, and the said program

摘要

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