Re: [AMBER] Reference for TI derivation

From: David A Case <case.biomaps.rutgers.edu>
Date: Fri, 12 Jul 2013 08:27:59 -0400

On Thu, Jul 11, 2013, Jason Swails wrote:
>
> >
> > I am trying to find an article or book in which a detailed step-by-step
> > derivation for the final expression of the free energy term used in the
> > thermodynamic integration is given:
> >
> > ∆ A ≡ A(λ = 1) − A(λ = 0) = ∫ 〈∂V /∂λ 〉 d λ
> >
> >
> > I have read few articles, but am still not satisfied with the details given
> > in those papers. Can anybody suggest me any papers or book ?
>
> The Andrew Leach and Chris Cramer books do it justice in my opinion.

I suppose antiquarians might like to poke through things called "books"...

If you just need to see the very short derivation, the wikipedia page on
"thermodynamic integration" is fine. If you still need more info, you might
want to consult your favorite textbook (oops, I'm being circular here.)

...dac


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Received on Fri Jul 12 2013 - 05:30:02 PDT
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