Amber Developers and Users,
In several places, I have seen examples of MMPBSA calculations that
specify 200 mM, or greater, for the ionic strength (~ physiological).
It was my understanding that the Debye-Huckel limiting law was valid for
monovalent cation/anion pairs in a solution with ionic strength of no
greater than about 100 mM. Thus, my question: Are the levels of
approximation in the GB and PB calculations such that exceeding the
ionic strength limit (for validity of the Debye-Huckel theory) is simply
not very significant? (I didn't find anything relevant to this question
in the Archives).
Thanks!
Bob Hopkins
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Received on Wed Aug 11 2010 - 16:00:06 PDT
