Dear George,
You might be interested in using R.E.D. Server at
http://q4md-forcefieldtools.org/REDS/ to derive atomic charges from
molecular electrostatic potential(s), and let the charge fitting step
decide what is the charge value for such a central Magnesium atom.
You can find examples of such an approach in R.E.DD.B. for iron complexes...
For instance see: http://q4md-forcefieldtools.org/REDDB/projects/F-88/
regards, Francois
> Sorry if this is trivial. Is there an issue with the +2 charge of Mg in
> AMBER FF or in other FFs? I mean, is there evidence from simulations that
> the use of +2 value will cause artifacts such as too strong interactions
> between Mg and negatively charged residues Asp, Glu?
>
> If this is the case would an ad hoc solution like the reduction of Mg
> charge to, say, +1.5 have any point?
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Received on Fri Oct 04 2013 - 05:30:04 PDT
