Subject: ISIS, BABEL AND GAUSSIAN 98

From: "Sergio Manzetti" <[email-masked]>
Date: Fri, 29 Jun 2001 10:47:16 -0700

Hello everyone! I am attempting to draw molecules in ISIS Draw (MDL MOL
file), and convert them to acceptable GAUSSIAN98 formats, using Babel.
Do any of you have an idea of which format is ok to convert to for G98,
using BAbel? I have tried many different variants, but the problem is that
the structure as drawed in ISIS is far away from energetically favourable,
even the bond lengths are  60-70% shorter than what they should be
(according to the AMBER5 FF). PDB format was tried too, but G98 doesn't
recognize, and "says" "BAD ATOMIC DATA" .
Are there any specific preference for PDB import in G98?

Best Regards

Sergio

____________________________________________________________________________
___________________________

Sergio Manzetti
Research Scholar
Centre of Molecular Biotechnology/ Supercomputer Facility
Queensland University of Technology
2 George St.
BRISBANE
4000 QLD
AUSTRALIA
email: [email-masked]
Tlf: +61 7 3864 1434
www:  http://www.life.sci.qut.edu.au/html/research/cmgenetics.html
www2: http://www.its.qut.edu.au/hpc/