AMBER Archive (2006)

Subject: Re: AMBER: Amber9: Free Energy

From: Franck_Vendeix_at_ncsu.edu
Date: Sun Sep 03 2006 - 21:27:13 CDT

Many thanks Dave!

> 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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