Viewing the energy optimization of chemical models with computer animation

• Published in: Computers & chemistry 1983, Vol.7 (4), p.165-173
• Main Authors: Egan, John T., Burt, Stanley K., Mac Elroy, Robert D.
• Format: Article
• Language: English
• Subjects: Catalysis; Catalysts: preparations and properties; Catalytic reactions; Chemistry; Exact sciences and technology; General and physical chemistry; General. Nomenclature, chemical documentation, computer chemistry; Theory of reactions, general kinetics; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
• ISSN: 0097-8485
• DOI: 10.1016/0097-8485(83)85009-8

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. Model descriptions, empirical potential energy terms, software architecture and the way in which energy optimizations are performed by AIMS are described and discussed. It is determined that computer animation enhances the understanding of model behavior by providing a useful tool for visualizing and examining complicated sequential situations. The method conveys useful information about the intermediate states of the process; provides a history of the progression toward an optimized geometry which can be studied at will and which allows the reason for failure should it occur, to be easily determined.