CALCULATION METHOD OF PRESSURES GENERATED BY VAN DER WAALS INTERACTIONS, AND SAMPLING METHOD OF HIGH MOLECULE-LOW MOLECULE INTERACTION ENERGY OR ARRANGEMENT OF LOW MOLECULES IN HIGH MOLECULES

摘要

PROBLEM TO BE SOLVED: To provide a calculation method, capable of acquiring a pressure Pgenerated by van der Waals interactions infinitely distanced from a cutoff radius, in molecular dynamic simulations using scaled nonbonding interactions in a mixed system of high molecules and low molecules.SOLUTION: The calculation method inputs initial conditions such as the coordinate of atoms and a scale value to a computer, and causes the computer to execute steps of: (1) calculating an intramolecular force, an intermolecular force; (2) calculating a pressure Pgenerated by van der Waals interactions within a cutoff radius; (3) calculating a pressure Pgenerated by van der Waals interactions infinitely distanced from the cutoff radius; (4) calculating Pfrom the sum of the Pand the P; and (5) updating the coordinate and velocity of the atoms after a minute time Δt by numerical integration. The calculation method further causes the computer to execute the steps (1)-(5) again using the update value of the above (5) as an initial value, and repeat this for prescribed times.SELECTED DRAWING: Figure 1