TY - JOUR
T1 - Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions : diffusion, free energy of hydration, and structural properties
AU - Patra, M.
AU - Karttunen, M.E.J.
PY - 2004
Y1 - 2004
N2 - In this article 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 reflect 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.
Keywords: electrolytes; force fields; molecular dynamics
AB - In this article 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 reflect 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.
Keywords: electrolytes; force fields; molecular dynamics
U2 - 10.1002/jcc.10417
DO - 10.1002/jcc.10417
M3 - Article
C2 - 14978711
SN - 0192-8651
VL - 25
SP - 678
EP - 689
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 5
ER -