Dear all,
Can anyone explains why there are two entries for each residue pair (residue1/residue2 & residue2/residue1) in the result of pairwise per-residue free energy decomposition of MM/PB(GB)SA? Which entry is the binding free energy of a residue pair or should I sum the two entries up to get the binding free energy of a residue pair?
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Received on Wed Jul 04 2018 - 20:30:02 PDT
