Subject: Spartan

From: Simon Cross <[email-masked]>
Date: Tue, 31 Oct 2000 16:25:11 +0000 (GMT)

Has anyone used Spartan 5.0 for torsion driving? There is an energy
penalty function called sigma that is set to 100 (kcal/mol??) by default -
does anyone know about this? It seems a bit excessive when a C-C bond is
about 3 kcal/mol. When set to 0 it seems to give a sensible result, but I
would like to double check before I run months of dynamics from this
system!

Cheers, 

-----------------------------------------

Simon Cross
School of Chemistry
University of Nottingham
tel. 0115 9514193
Email: [email-masked]