| 摘要 |
PROBLEM TO BE SOLVED: To efficiently perform a molecule kinetics calculation which is performed while changing an electric charge of each atom.SOLUTION: A molecule kinetics calculation device includes: a storage unit for storing an atomic species of each atom contained in an atomic group and positional information of each atom; a determination unit for determining each atom as an atom calculating an electric charge using an atom for fixing an electric charge or a valuable charge method on the basis of a bonding species in a specified area from each atom based on the atomic species of each atom and the positional information of each atom stored in the storage unit; an electric charge fixing unit for setting the electric charge of each atom as a prescribed fixed value for the atom determined as the atom for fixing the electric charge; an electric charge calculation unit for calculating the electric charge of each atom using the variable electric charge method for the atom determined as the atom for calculating the electric charge using the variable electric charge method; and a molecule kinetics calculation unit for performing a molecule kinetics calculation on the basis of the electric charge of each atom obtained by the electric charge fixing unit and the electric charge calculation unit. |
