Subject: Delphi focussing runs..

From: Debbie Mulhearn <[email-masked]>
Date: Thu, 03 Jun 1999 09:34:10 -0500

Hello,

Perhaps someone could help me.  I'm trying to update some electrostatic
calculations previously done, due to the availability of a higher
resolution crystal structure, and a more recent version of Delphi for
that matter.  We are using Delphi 97.1 (via Insight II) to perform these
calculations.  Here's the problem, the focussing runs give results that
are not even comparable to what one would expect or even in comparison
to the values we already have with the previous crystal structure and
previous version of Delphi.  The Coulombic energies seem to be within
reason, but the total energy and the corrected reaction field energies
are not.  Does anyone know of any standard calculations I might be able
to run to check our version of Delphi?  Also, any other suggestions as
to what might be going wrong would be most helpful too.

Thank You,

Debbie Mulhearn, post-doc
UIC, Center for Pharmaceutical Biotechnology
[email-masked]