Jonsdottir, Svava Osk2; Welsh, William J.3; Rasmussen, Kjeld1; Klein, Roger A.4
1 Department of Chemistry, Technical University of Denmark2 National Food Institute, Technical University of Denmark3 University of Missouri4 University of Bonn
The present investigation discusses the treatment of non-bonded interactions in various force-fields and the physical significance of these interactions, with special attention given to the electrostatic interactions. Although molecular geometries are generally well reproduced, calculations of conformational energydifferences and interaction energies vary significantly from one force-field to another. As a test for the reliability of the non-bonded interactions, vapor-liquid equilibrium (VLE) data have been calculated for a small number of systems using three different force-fields. The force-fields used gave results which differedwidely, illustrating that the choice of force-field can be critical for predicting properties in a reliable way.
New Journal of Chemistry, 1999, Vol 23, Issue 2, p. 153-163