| 摘要 |
<P>PROBLEM TO BE SOLVED: To provide an intermolecular interaction calculating method which has a high calculation accuracy for a model system such as a hydrogen bonding where electric charges mainly act and has high convergence speed of calculation by generating potential by combining electrostatic interaction potential and non-coupling action potential. <P>SOLUTION: The simulation by molecular dynamics includes: a step of selecting two molecules from a plurality of molecules in the system and setting them as model molecules; a step of obtaining electric charges of the model molecules and giving them to each molecule; a step of calculating non-coupling interaction potential (A) by three dimensionally moving the model molecules in the system; a step of calculating non-coupling interaction potential (B) under action of non-Coulomb force by three dimensionally moving the model molecules in the system while assuming that the electrostatic interaction is zero; and a step of calculating Lennard-Jones potential correction term (C) by comparing the (A) and (B). <P>COPYRIGHT: (C)2012,JPO&INPIT |
