Targeting the development of a virtual microscope

As one of the goals of molecular simulation packages, an on-line simulation system named a virtual microscope is developed, in which chemical reaction s are reproduced numerically on supercomputers based on quantum mechanics a nd Newtonian physics, and then motions of the nuclei and electrons are disp layed on the computer graphics. To achieve the virtual microscope, the ab i nitio molecular orbital (MO) theory is unified with molecular dynamics, sin ce the proper forces acting on the nuclei are obtained by the energy gradie nt method in the ab initio MO scheme. In the virtual microscope, the viewin g position is interactively changed during the simulation so as to chase th e key atoms in that reaction. The functionality of the virtual microscope i s given in this article along with the system organizations and sustainable performance of the numerical portions.