Determination of pair potentials from ab-initio simulations
Alexander Lyubartsev and Aatto Laaksonen
Chem. Phys. Lett., v.325, pp.15-21
Abstract
We present a novel approach to construct pairwise site-site
intermolecular interaction potentials from the results of ab initio
quantum mechanical modeling to be used in classical molecular
simulations. In the present application we, as a first step, have carried
out ab initio Car-Parrinello molecular dynamics simulations of
liquid water to calculate the radial distribution functions (RDF)
between all the pairs of nuclei. Second step involves use of the
Inverse Monte Carlo method, recently developed by us
[Phys. Rev. E, 52, 3730 (1995)],
to construct a full set of site-site
interaction potentials from the ab initio RDFs. The resulting
three-site SPC-like water model, which reproduces the liquid structure
obtained in the Car-Parrinello MD simulations, can be used as a potential
function in classical molecular simulations. We have also found that there
exist no pair potential for a rigid three-site water model which exactly
satisfy the experimental water's RDFs
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Alexander Lyubartsev
Last modified: Wed Jan 10 17:42:02 MET 2001