MOLECULAR SIMULATION - A VIEW FROM THE BOND

The last fifty years have seen a rapid development of the molecular dy namics method for the simulation of condensed phases. The method is us ed to test the accuracy of effective intermolecular potentials, to val idate approximate statistical mechanical theories and to explore syste ms at conditions and with a level of detail which would be hard to ach ieve by conventional experiment. In combination with data visualisatio n techniques, the method acts as a powerful microscope to study struct ure and dynamics at the molecular level. The rapid progress in the fie ld can be attributed to the ingenuity of its practitioners in developi ng new algorithms and in studying imaginative applications and to the striking increases in computing speed and memory over the period. We r eview the development of the technique and illustrate its use by consi dering three problems: the calculation of the surface tension of water ; the structure of an alkyl cyanobiphenyl layer on graphite; and the t esting of the wall-PRISM equation of polymer adsorption. Finally, we c onsider the future of these simulation methods.