Subject: Potential parameter fitting

From: Keith Refson <[email-masked]>
Date: Wed, 15 Aug 2001 15:25:36 +0100

I'm searching for software to perform potential parameter fitting
of simple forms (ie lennard-jones, buckingham forms possibly with
charges) to a tabulated set of points representing an energy
hypersurface for simple ions or small molecules?

Does anyone there know of any software which is able to do this in a
reasonably flexible manner?  I'm hoping for something simpler and more
flexible than the old "roll your own energy and derivative routine"
for plugging into a general least-squares fit program.  I'm sure this
wheel must have been invented many times....

Keith Refson

-- 
Dr Keith Refson,        "Paradigm is a word too often used by those who would
Dept of Earth Sciences      like to have a new idea but cannot think of one." 
Parks Road,                  -- Mervyn King, Deputy Governor, Bank of England
Oxford OX1 3PR, UK        
Keith.Refson@                       Tel: 01865 272026
             earth.ox.ac.uk         Fax: 01865 272072

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From: Szilveszter Juhos <[email-masked]>
Date: Wed, 15 Aug 2001 16:39:34 +0000

> of simple forms (ie lennard-jones, buckingham forms possibly with

gnuplot can do a pretty good job at the beginning. With some 
shell-scripting you can do it even in batch mode. 
http://www.ucc.ie/gnuplot/gnuplot-faq.html

Szilva