Abstract
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.
Original language | English |
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Journal | New Journal of Chemistry |
Volume | 23 |
Issue number | 2 |
Pages (from-to) | 153-163 |
Publication status | Published - 1999 |