abinitio calculations

Francois Dupradeau Francois-Yves.Dupradeau at sa.u-picardie.fr
Tue Dec 2 19:28:01 EST 1997


Hi,

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



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