abintio calculation

Francois Dupradeau Francois-Yves.Dupradeau at sa.u-picardie.fr
Tue Dec 2 19:21:08 EST 1997


I am looking for a book (or publications or someone) that could explain
to me the different steps for getting (by abinitio methods) force
constants "K" for a small molecule. 

For instance : E=K(r-r0)2 for a bond.
               E=K(Theta-Theta0)2 for an angle.

I would like to use these constants to modify a force field. This force
field will be usefull to study a bigger molecule (a peptide) with this
small studied group.

Thank you very much, FyD

Francois Dupradeau
Laboratoire de Biophysique
Faculte de Pharmacie
Universite de Picardie Jules Verne
1, rue des Louvels
80 037 Amiens Cedex 1
Tel (33) 03 22 82 74 98
Fax (33) 03 22 82 74 69
email Francois-Yves.Dupradeau at sa.u-picardie.fr

More information about the X-plor mailing list