Development of Crystal Force Field based on CSD

Abstract

In order to represent a lot of crystal structures of organic compounds including biomolecules and functional materials, we have been started developing a new crystal force field. Atomic pairs having strong short-range interactions have been extracted from Cambridge Structure Database (CSD), and evaluated by Modified Lippincott-Schroder (MLS) function. Intermolecular potential force field has been defined by the combination of the MLS function and general functions of nonbonded interactions (vdW and electronic interactions), and the function parameters have been optimized by using a potential parameter optimization program (KGA99). Using this force field optimized lattice constants 150 crystal structures selected from CSD are good agreement those of experimental data.