Development of General Purpose Molecular Dynamics Simulator for Large Scaled System of Complex Materials

Abstract

In this study, the integrated system of general purpose molecular dynamics simulators for large scale system of complicated materials such as biopolymer, organic crystal, liquid crystal, polymer, semiconductor, metal and alloy and ceramics are developed. This system has the plug-in software technology for molecular dynamics simulators and analysis programs based on the new theories. Also this system has the software technologies of database control, multiscale high performance graphics, material modeling and graphical user interface for the Beginner user of molecular dynamics simulation. In this presentation, the conceptual design of large-scale general purpose molecular dynamics simulators and integration system for the simulators are described.