METHOD FOR HIGH-PRECISION LARGE-SCALE CALCULATION BY MOLECULAR DYNAMICS METHOD AND ITS CALCULATING DEVICE

摘要

PROBLEM TO BE SOLVED: To provide a method and a device for high-precision large-scale calculation by a molecular dynamics method which perform dynamics calculation with a high-precision calculation scale capable of calculating various properties of an industrially useful molecule group at practical cost so as to find various properties of the industrially valuable molecule group at practical calculation cost with high precision. SOLUTION: Those method and device for high-precision calculation by the molecular dynamics method are characterized by that a potential function representing intermolecular interaction energy by quantum chemistry method as a function of the distance between the centers of gravity of molecules is used and one molecule is handled as one particle.