Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion and structural properties

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  • 13 November 2002
Abstract
In this paper we compare different force fields that are widely used (Gromacs, Charmm-22/x-plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium and, to a lesser extent, chloride translate into large differences in the computed radial-distribution functions. We discuss possible implications on the computation of potential of mean force and effective potentials.

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