[AMBER] MMPBSA.py problem on G gas

From: Yi An <anyiphysics.gmail.com>
Date: Tue, 23 Jul 2013 16:53:34 -0500

Hi guys,

With your help I successfully ran multiple trajectory binding energy
calculation using MMPBSA.py. However, the binding energy from multiple
trajectory calculation is four times bigger than the binding energy from
single trajectory calculation. After I checked the output files, I found
that in the multiple trajectory calculation, the complex's G gas and the
receptor's G gas is only 1/10 of G gas in single trajectory calculation. It
looks like almost all other energy terms are the same. So I'm really
confused here. If anyone can answer my question I would be very grateful.

PS: I put the output files in the attachment if you wanna read them.

Yi An
graduate student
Texas A&M university

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Received on Tue Jul 23 2013 - 15:00:03 PDT
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