Next Generation of Molecular Force Field

Abstract

It is critical problem in nano-technology and bio-science to improve the quality of classical molecular simulations. One of the key technologies for the practical solution must be the accurate evaluation of intermolecular interactions to be able to represent the crystal structures. On the other hand, the recent approach to multi-scale simulation hybridized quantum MO and classical MM techniques is expected in actualization of mesoscopic and bio-system simulation. However, it seems that combination of two different methodologies causes discontinuity of the theoretical boundary line if it is performed without any refinement of molecular force field. In this conference, we will introduce our recent works in developments of crystal force field and incorporation of QEq-GB calculation into the force field. Requirements of the next generation of molecular force field will be also discussed.