Hello
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
George
Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27
Athens
Greece
Office: +302106597568
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Received on Fri Oct 04 2013 - 02:30:05 PDT
