Subject: a question about gaus...sorry : about BIOGRAF

From: Alexandre Hocquet <[email-masked]>
Date: Thu, 29 May 1997 22:27:09 +0400

Dear CCLers,

I quickly ask my question before everybody lynches me :

In a publication about the DREIDING molecular mechanics force field
(Mayo et al. J. Phys Chem 1990 vol 94 p 8897)
the authors provide geometry optimisations of a set of molecules
to compare their results with crystalographic structures.
However they do not say (or i did not see) which termination
conditions they apply to their optimisations.
As they claim to use the BIOGRAF package, my question is thus :
Is there any default termination condition, such as 0.1kcal/molA for
the energy gradient in biograf, as it appears to be the case
in the cerius2 package that also uses Dreiding  ?

Thanks in advance
Alexandre Hocquet
Laboratorio de Cristalografia
Facultad de Ciencias Fisicas
Universidad de Chile
Blanco Encalada, 2008
Santiago Centro
Chile
fono : 56 2 678 45 19
fax : 56 2 696 73 59
email : [email-masked]