Re: [AMBER] MMPBSA.py, systematic error in ptraj entropy results?

From: Thomas Cheatham III <tec3.utah.edu>
Date: Mon, 16 May 2011 14:55:33 -0600 (Mountain Daylight Time)

> As far as I know, this is what happens with the quasi-harmonic entropy
> approximation. I believe it's documented in the literature, and there's
> actually an expression for deriving the asymptotic limit of the entropy
> using this approach.

...however the form of the limit expression is not universal and is system
dependent. Some work discussing this is Harris/Laughton JACS 123,
12658-12663 (2001) --tec3


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Received on Mon May 16 2011 - 14:00:05 PDT
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