Patent ID: 7945396

Claim:
A molecular force field assignment method for assigning a molecular force field to atoms constituting a molecule having a desired molecular structure and a bond connecting the atoms, the molecular force field assignment method comprising: a first step of, in a case a single combination is unable to be specified from candidates for a combination made up of respective atom types of mutually bonded first and second atoms constituting the molecule and a bond type of a bond connecting the first and second atoms, specifying candidates for the combination that satisfy both first fragment information indicative of a type of an atom bound to the first atom, a coordination number of the first atom, and a valence able to be adopted by the first atom, and second fragment information indicative of a type of an atom bound to the second atom, a coordination number of the second atom, and a valence able to be adopted by the second atom; a second step of specifying the combination from among the candidates specified in the first step according to whether or not an interatomic distance between the first and second atoms, obtained by analyzing the molecular structure with a molecular orbital method, exceeds a prescribed threshold value; and a third step of assigning a molecular force field to the first and second atoms and the bond connecting the first and the second atoms, based on the combination specified in the second step.