[gmx-users] The Lennard-Jones parameter of Na+?

Hu Zhongqiao zhongqiao_hu at nus.edu.sg
Mon Jul 9 16:01:24 CEST 2007

Dear all,
I find the Lennard-Jones parameter epsilon of Na+ in Gmx is very
different from some references.
In gmx, I calculated sigma(Na+)=0.258nm, epsilon(Na+)=0.0617 kJ/mol
But many researchers cited a paper by Dang LX [J. Am. Chem. Soc., 1995,
117, 6954-6960] and used parameters as follows sigma(Na+)=0.258nm,
epsilon(Na+)=0.42 kJ/mol.
I want to ask where parameter of Na+ in gromos force field comes from?
Is it reasonable?
Zhongqiao Hu
Lab E5-04-27
Tel: 65161946(O)
Department of Chemical and Biomolecular Engineering
National University of Singapore
117576, Singapore
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