[AMBER] The formulas of per-residue and pairwise-residue free energy decomposition in mm_pbsa

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From: wliu <wliu.itcs.ecnu.edu.cn>
Date: Tue, 20 Oct 2015 14:33:20 +0800

Dear all,

I have used the energy decomposition scheme in mm_pbsa to calculate
the per-residue binding free energy contribution of a complex. But it
seems that one PHE residue in the pocket has unreasonable polar
solvation contribution. So I want to know the formulas of per-residue
(idecomp=1) and pairwise-residue (idecomp=2) free energy decomposition
used in mm_pbsa, then I can understand these two methods better. Thanks
a lot.

Wei Liu

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Received on Tue Oct 20 2015 - 00:00:03 PDT