SUMMARY: Potential parameter fitting

I received a few attempts to summarise the responses, so here is a
 brief summary.
 I asked what programs were avialable for potential parameter fitting
 to energy hypersurfaces, such as ab-initio energies.  The main
 responses were
 1. NBP by the late Prof D. E. Williams,
    http://www.louisville.edu/~dewill01/nbp.html
    This seems to be about the best suited program for such tasks.
    It used to be obtainable directly from Prof Williams, but none of
    my respondents had any idea how to obtain it now, as he recently
    passed away. I hope this does not become lost to the community.
 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.
 3. Though not what I was looking for Andrew Horsfield
    (horsfield()at()fecit.co.uk)suggested that The OXON tight binding
    package also fits (and implements) Tersoff type potentials.
 4. "Kjeld Rasmussen studied with Lifson and has modified that august
    program over the years to be a parameter-fitting tool. It can fit to
    structural parameters and vibrational frequencies but i do not believe
    to a hypersurface. Kjeld readily gives the program away. Some of the
    background to his program is given at:
    [1]http://struktur.kemi.dtu.dk/cff/cffhome.html";
 5. "Arnold Hagler had a similar program (I believe called
 "Probe") that
    also came from Lifson's program and it was modified to fit
    hypersurface data but I think it is now a proprietary commercial
    product for MSI consortium members."
 6. Marcelo Zaldini has been "developing a methodology, called SJBR,
    to do the parametrization of the intermolecular terms (coulomb +
    lennard_jones), based upon ab initio calculations, in an automatic
    fashion." which he hopes to release at some future time, when it
    is finished.
 7. Other co-respondents recommended general least squares fitting
    methods such as the least-squares module in Scientific Python,
    available from
    http://dirac.cnrs-orleans.fr/programs/scientific.html,
    or even gnuplot!  Although of course the built-in fit is only
    1-dimensional and therefore not suitable, the gnuplot FAQ contains
    links to a number  of other general purpose leasy-squares programs,
    such as Fudgit.
    None of these really fulfil the spirit of my request which was for a
    program which handles the bookkeeping and set-up for molecular
    models.
 Thanks to
 Konrad Hinsen <hinsen()at()cnrs-orleans.fr>,
 Manuel Melle-Franco <manu()at()ciamserv.ciam.unibo.it>,
 Irena Efremenko <chrirena()at()techunix.technion.ac.il>,
 Andrew Rohl <andrew()at()power.curtin.edu.au>,
 Brian J. Teppen" <teppen()at()msu.edu>,
 Marcelo Zaldini Hernandes <zaldini()at()npd.ufpe.br>,
 Daquan Gao <dgao()at()chem.iupui.edu>
 Andrew Horsfield <horsfield()at()fecit.co.uk>
 for the suggestions.
 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()at()                       Tel: 01865 272026
              earth.ox.ac.uk         Fax: 01865 272072