Physics – Chemical Physics
Scientific paper
2002-11-13
J. Comput. Chem. 25, 678-689 (2004)
Physics
Chemical Physics
Revised and extended manuscript
Scientific paper
10.1002/jcc.10417
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.
Karttunen Mikko
Patra Michael
No associations
LandOfFree
Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-294316