Method for calculating noncoupled potential of coarse grained model, apparatus for calculating non combined potential of coarse grained model, and computer program

摘要

PROBLEM TO BE SOLVED: To provide a device for calculating the nonbonding potential of a coarse grained model for reproducing the pressure value of an all-particle model, without impairing an agreement of the all-particle model with a radial distribution function.SOLUTION: A device 1 has: an all-particle model pressure value calculation unit 12 for calculating a pressure value Pof the all-particle model; a nonbonding potential calculation unit 13 for calculating a nonbonding potential U(r) of a coarse grained model for reproducing the radial distribution function of the all-particle model; and a corrected nonbonding potential calculation unit 14 for calculating a corrected nonbonding potential of the coarse grained model so that a pressure value Pof the coarse grained model agrees with the pressure value Pof the all-particle model. The calculation unit 14 calculates the corrected nonbonding potential by adding a correction function U(r) to the nonbonding potential U(r) before being corrected. The correction function U(r) is such that, when a cutoff distance ris assigned to an r in a function differentiated by the r, the resulting value is 0.