AMBER: mm_pbsa positive ELE

From: Qi Yan <>
Date: Mon, 17 Mar 2008 13:20:21 -0500


I'm trying to calculate the binding affinity of a complex and its
mutants (I got three mutants. Each of them just change some residue
types which are in biding site). For these mutants, the results of
mm_pbsa seem reasonable, but, for the wild complex, the final ELE value
is positive (final ELE = com-rec-lig). Actually, these ELE values of
individual complex, receptor and ligand look normal. I don't know
whether the non-zero net charge can influence the results. I choose
"Dielectricity constant = 2.0" for all cases. Does anybody can point me

Thanks in advance,

Qi Yan

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Received on Fri Apr 18 2008 - 21:11:46 PDT
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