[AMBER] About the Mg charge in AMBER FF

From: George Patargias <gpat.bioacademy.gr>
Date: Fri, 4 Oct 2013 12:28:36 +0300


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?

Many thanks in advance for any clue on this.

Best wishes

Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27

Office: +302106597568

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Received on Fri Oct 04 2013 - 02:30:05 PDT
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