Hu Zhongqiao wrote:
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?
In isolation, no force field parameter has any meaning. See
http://wiki.gromacs.org/index.php/Force_Fields#Usage
Mark
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