| 摘要 |
PROBLEM TO BE SOLVED: To enhance allocation accuracy of a molecular force field.SOLUTION: A specification apparatus 101 selects a second atom and a third atom combined with a first atom selected from a target molecule. Then, the specification apparatus 101 refers to a first storage unit for storing position information of respective atoms in each molecule and calculates a first angle formed by a first straight line passing the first atom and the second atom and a second straight line passing the first atom and the selected third atom. Then, the specification apparatus 101 refers to a second storage unit for storing a condition satisfied with a combination angle formed by the atom and the two atoms combined with the atom concerned correspondingly to a sort of a hybridized orbital of atoms and specifies the sort of the hybridized orbital of the first atom on the basis of the calculated first angle. |
