Thanks to both of you - that was helpful :-)
Best,
Jesper
-----Original Message-----
From: Thomas Cheatham III [mailto:tec3.utah.edu]
Sent: 16. maj 2011 22:56
To: AMBER Mailing List
Subject: Re: [AMBER] MMPBSA.py, systematic error in ptraj entropy results?
> 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 Tue May 17 2011 - 04:00:02 PDT
