AMBER: MMPBSA with water molecule in active site

From: saurabh agrawal <>
Date: Sun, 18 Mar 2007 17:25:44 +0000 (GMT)

Dear Amber users,

I want to do mmpbsa calculation for dna drug
interaction in the presence of one water molecule and
K+ ion at the active site.
Is it possible to calculate binding free energy in the
presence water and ions with mmpbsa or any other

Thanking you in advance.


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Received on Wed Mar 21 2007 - 06:07:06 PDT
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