AMBER Archive (2006)

Subject: Re: AMBER: Amber9: Free Energy

From: David A. Case (case_at_scripps.edu)
Date: Sun Sep 03 2006 - 20:57:50 CDT

On Sun, Sep 03, 2006, Franck_Vendeix_at_ncsu.edu wrote:
>
> I read the section about thermodynamic integration
> method found in the Amber9 manual (page 153 of the hard copy) and since
> the numbering of the equations found in the text does not correspond to
> the actual numbering of the described equations, I am kind of confused.

Thanks for the report; I have updated the erratum sheet to the Amber Users'
Manual (see the Amber web page) to correct this.

Note that the manual is necessarily quite terse. It points to several papers
that give more details on the method

> What is the procedure to be followed to carry out the three-point Gaussian
> integration?

Please see Eq. (6.20) and the paragraph that follows it.

...good luck...dac

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