[Wien] pairhess and UFF (Universal Force Field)

[Laurence Marks]

The pairhess code works OK, but as mentioned in the FAQ could be much
better if it used a better (but still approximate) potential. I've
seen some uses of "UFF", i.e. a universal force field approach. If
such a code was available (gnu or similar) it might easily reduce the
number of minimization steps rather a lot.

Does anyone know of such a code and/or be able to provide one? It
would need to be user-proof, i.e. not require numerous input
parameters (beyond atom types and distances which are already known).
If you do and/or are willing to put one together respond to my private
email.

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.