DEVICE AND PROGRAM FOR ANALYZING STRUCTURAL REACTION CHARACTERISTICS CORRELATION

摘要

PROBLEM TO BE SOLVED: To improve its analytical accuracy by reducing a burden of a user when analyzing a correlation with reaction characteristics of a molecular structure.

SOLUTION: A device has a molecule superimposing part 11 for superimposing at least two molecules on the basis of a predetermined rule, an area dividing part 12 for dividing an area into a plurality of areas with every atom or group of paying attention to the superimposed molecules, a potential energy calculating part 13 for calculating potential energy including at least electrostatic and three-dimensional potential energies in respective lattice points of a mesh by dividing the molecules superimposed by the molecule superimposing part into the meshes, a correlation calculating part 14 for calculating a correlation between averaged potential energy and a reaction characteristic value by calculating the averaged potential energy with respective plural areas and a result presenting part 15 for presenting the reaction characteristics value as a function (a linear expression) with the potential energy as an independent variable on the basis of calculation results.

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