Dear Dr.Thomas:
Thanks! What I mean is that the MG2+ radius is not consistent with the
paper. Is it a mistake and should be taken as a bugfix, by removing the
statement of the source of Mg radius or replace 0.99A with 1.45A?
Best Regards!
Liu
On Tue, 27 Sep 2005 14:49:05 +0800, Thomas Steinbrecher
<steinbrt.scripps.edu> wrote:
> 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 - 08:53:00 PDT
