Molecular force field allocation method, molecular force field assignment device, and molecular force field allocation program

摘要

A method of assigning a molecular force field to a molecule having a desired structure comprising: the first step wherein, when a single combination of the atomic species of first and second atoms constituting the above-described molecule and the bond species of the bond between the first and second atoms cannot be specified, candidates for the combination satisfying both of a first fragment data, which includes the element binding to the first atom, the coordination number of the first atom and the possible atomic valence of the first atom, and a second fragment data, which includes the element binding to the second atom, the coordination number of the second atom and the possible atomic valence of the second atom, are specified; the second step wherein the specific combination is specified from among the candidates that have been specified in the first step depending on whether or not the interatomic distance between the first and second atoms obtained by analyzing the above-described structure by the molecular orbital method exceeds a definite threshold; and the third step wherein molecular force fields are assigned to the first and second atoms and the bond as described above based on the combination that has been specified in the second step.