The critical role of force-fields in property prediction

The present investigation discusses the treatment of non-bonded interaction s in various force-fields and the physical significance of these interactio ns, with special attention given to the electrostatic interactions. Althoug h molecular geometries are generally well reproduced, calculations of confo rmational energy differences and interaction energies vary significantly fr om one force-field to another. As a test for the reliability of the non-bon ded interactions, vapor liquid equilibrium (VLE) data have been calculated for a small number of systems using three different force-fields. The force -fields used give results that differ widely, illustrating that the choice of force-held can be critical for predicting properties in a reliable way.