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

2002/11/30 by Michael Patra, Mikko Karttunen
Physics and Astronomy · #physics.chem-ph #physics.bio-ph

paper · pdf · doi:10.1002/jcc.10417

published as J. Comput. Chem. 25, 678-689 (2004) · Revised and extended manuscript

arxiv created 2003/10/01 · arxiv updated 2009/12/01

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. This uncertainty reflects the incomplete experimental knowledge of the structural properties of ionic aqueous solutions at finite molarity.We discuss possible implications on the computation of potential of mean force and effective potentials.

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