[AMBER] MM-PBSA quasi harmonic

From: Debodyuti Dutta <dutta.debodyuti.gmail.com>
Date: Sun, 1 Nov 2015 09:02:33 +0530

Dear Amber users,

During MM-PBSA analysis if in the input file, "entropy = 1" is used, then
the program prints two
types of binding energies.

The first one is without consideration of entropy and

the second one considering entropy (with quasi harmonic approximation).

But during the residue decomposition, it only considers the value of
delta-G obtained WITHOUT consideration of entropy.

Why the program disregards the second delta-G value, while the second value
is supposed to be more accurate?

*Debodyuti Dutta*
Research Scholar
Indian Institute of Technology Kharagpur
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Received on Sat Oct 31 2015 - 21:00:03 PDT
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