MOLECULAR ASSOCIATIONS FROM AB-INITIO PAIR POTENTIALS .1. A NONSTATISTICAL APPROACH BASED ON A MINIMUM ENERGY CRITERION

A recently proposed formulation developed for the study of molecular a ssociations (E. Iglesias, T.L. Sordo and J.A. Sordo, Comput. Phys. Com mun., 67 (1991) 268) was used to study a variety of systems: (H2O)n, ( C6H6)n, C6H6-(H2O)n, CH3OH-(H2O)n, neutral glycine-(H2O)n, neutral ser ine-(H2O)n, glycine zwitterion-(H2O)n and serine zwitterion-(H2O)n. Th e results show that the method, which makes use of pair potentials fro m ab initio calculations, provides energetic and structural informatio n that is in satisfactory agreement with Monte Carlo simulations, at a much lower computational cost.