[gmx-users] CHelpG charge for Fe

Valentin Gogonea v.gogonea at csuohio.edu
Tue Nov 12 22:29:30 CET 2002

Hi GMX users,

Does anybody has a suggestion about what radius to use for Fe(2+) and 
Fe(3+) when doing ab initio CHelpG calculations. This radii are not 
available in G98.

Thank you.


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