Viewing the energy optimization of chemical models with computer animation

Abstract

Computer animation is applied to a chemical situation which involves the energy optimization of molecular models. This technique has been used in conjunction with a large interactive chemical modelling system (AIMS) which performs the energy optimizations. The goal of energy optimization is to find more stable molecular structures by methodically altering the geometry to conform to a lower internal energy. Three types of optimizations are studied with this technique, each method employing its own assumptions, geometry manipulations and energy calculations. In each case the process is viewed after the display frames were computed in advance as the model geometry changed.