Subject: Molecular mechanics

From: [email-masked] (ooms)
Date: Tue, 23 Apr 1996 09:07:54 +0200

Dear reader,
I am trying to obtain conformationnal barriers by Molecular mechanics with
the option torsion forces in the discover module but the height of those
barriers is overestimated. Could you give me the pitfalls to avoid when
using molecular mechanics in order to solve this problem.
A second question do you have any informations for the use with organic
compounds of the forcefield cff91 and cvff ?
I would be very greatefull if you could help me.
Best regards.
F. Ooms

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Ooms Frederic
Faculte Universitaire Notre-Dame de la Paix
Laboratoire de Chimie Moleculaire Structurale
Rue de Bruxelles 61
B-5000 Namur (BELGIUM)
Tel : 32(81) 724569 - Fax : 32(81) 724530
e-mail :[email-masked]