Dear Liu,
you should use the value of 1.45A, it reproduces the experimentally known
solvation free energy of Mg much better than the 0.99A value.
In such cases it is useful to construct a pdb-file of only the atom in
question and run a PB-calculation. Then adjust the ion radius until you
obtain an experimentally backed value for dG(Solv).
Kind regards,
Thomas
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Received on Tue Sep 27 2005 - 07:53:01 PDT
