8] Simulations of complex chemical systems

Abstract

Publisher Summary This chapter discusses the problem of realistically simulating complex of chemical systems from the points of view of present theories, application softwares, and system hardwares. It also discusses a capable approach of simulating nontrivial systems. A new supercomputer, ICAP, loosely coupled array of processors, which is assembled and which appears to be notably well adapted to the needs of computational chemistry is described in the chapter. The research has a two-prong strategy: (1) experiment on hardware and system software to bring about new concepts and designs in supercomputers and (2) use them to solve complex problems mainly from the area of biophysics. A simulation of a chemical system is staged into three successive steps. First, by ab initio quantum mechanical methods, the energetic and structural characteristic of its separated molecules are computed. Second step, the computed intermolecular interaction energies are used to construct two-body atom–atom interaction potentials. Third step use these analytical potentials as an input for statistical mechanical simulations. The simulations are not restricted to quantum chemical modeling, but include both Monte Carlo and molecular dynamics as the aspects of statistical mechanics.