MOLECULAR DYNAMICS CALCULATION METHOD, PROGRAM, AND SIMULATION DEVICE

摘要

PROBLEM TO BE SOLVED: To provide a molecular dynamics calculation method, program, and simulation device that allow a molecular dynamics calculation of a complex system difficult to be described using a single potential function.SOLUTION: A simulation target system expressed by a combination of a plurality of systems capable of being described using an existing potential function is simulated, in a region two systems overlapping each other of the plurality of systems, by mixing the existing potential functions of the two systems. Then, the total potential energy of the target system is determined.SELECTED DRAWING: Figure 8