Genetic Algorithm for determing Gay-Berne parameters

Abstract

The Gay-Berne potential parameters for model liquid crystalline molecules were determined using the Genetic Algorithm. Parameter optimization was carried out for rodlike beads molecules with axial ratio of 3.0 to 5.6 (consisting of 4 to 8 beads) in 4 typical configurations. The Gay-Berne potential for molecules in parallel and end-to-end configurations can be successfully optimized for any axial ratio. Full optimization including T- and cross-configurations is found to require a further expansion of the Gay-Berne potential itself.