AMBER Archive (2007)

Subject: Re: AMBER: Resp: "Statistics of the Fitting"

From: Jones de Andrade (johannesrs_at_gmail.com)
Date: Wed Oct 10 2007 - 11:05:09 CDT

Hi Prof. François.

Thanks for the link, but I guess I didn't made myself clear. While I can
understand what are the "chipot" and "ssvpot" from the RRMS field, I don't
quite understand the meaning fo the "std err of estimate" field.

Thanks a lot in advance,

Sincerally yours,

Jones

On 10/10/07, FyD <fyd_at_q4md-forcefieldtools.org> wrote:
>
> Quoting Jones de Andrade <johannesrs_at_gmail.com>:
>
> > I have an straight doubt about resp output: What really or exactly is
> each
> > term in the "Statistics of the Fitting" section?
> > Not quite sure on "which is what". ;)
>
> You have some information about those "Statistics of the Fitting" in
> http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
> In each table of charge values, you get RRMS values and a short
> discussion about the corresponding values. See table 7 and 11 for
> instance.
>
> The RRMS value is also found in the Gaussian output (for the ESP fit).
>
> regards, Francois
>
>
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