Subject: Re: CCL:SUMMARY: Potential parameter fitting

From: Andrew Rohl <[email-masked]>
Date: Mon, 20 Aug 2001 10:18:26 +0800

>2. A number of respondents pointed me to GULP by Julian Gale
>    http://www.ch.ic.ac.uk/gale/Research/gulp.html
>    which is slightly embarrassing since I thought I knew that program
>    fairly well :)  It can indeed be used to fit to an energy hypersurface
>    (which I erroneously thought it wasn't well suited for).
>
>    GULP uses a 3D periodic model, which isn't what I need for this
>    particular calculation, (A simple isolated moecular cluster), but
>    of course it's not to hard to achieve this by judicious use of a
>    large supercell and interaction cutoffs and turning off the
>    long-ranged part of coulomb interactions.

Might I respectfully suggest that Keith take yet another look at the 
gulp manual :-). GULP handles 3-D and 0-D cases (with 2-D coming real 
soon now). So to do a molecular calculation just don't define a cell. 
I also believe that GULP is the superior tool for the fitting of 
hypersurfaces as I suspect that its range of potential types is 
unsurpassed...

-- 
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Andrew Rohl                                  Email: [email-masked]
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