AMBER Archive (2007)

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

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Tue Oct 09 2007 - 23:53:05 CDT

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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