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

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.

Revised and extended manuscript

References in corpus (2)

• Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts due to Truncating Electrostatic Interactions
• Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties

Cited by in corpus (6)

• Cationic DMPC/DMTAP Lipid Bilayers: Molecular Dynamics Study
• Ionic force field optimization based on single-ion and ion-pair solvation properties
• Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
• Thermodynamic behaviour and structural properties of an aqueous sodium chloride solution upon supercooling
• Effect of concentration on the thermodynamics of sodium chloride aqueous solutions in the supercooled regime
• Optimized utilization of COMB3 reactive potentials in LAMMPS