Subject: MM2 Parameters for Phosphonates

From: "Phil Hultin" <[email-masked]>
Date: Tue, 18 Sep 2001 08:23:18 -0500

Does anyone out there have an MM2 parameter set appropriate for the
phosphonate group, that I could add to the basic MM2 parameters that come
with CSC Chem3D?  I don't really have the facilities to work out the
necessary parameters myself either computationally or experimentally, just
at the moment, and Dr. Allinger didn't look at phosphonates back when MM2
was devised.

Dr. Philip G. Hultin
Associate Department Head and
Associate Professor of Chemistry
University of Manitoba
Winnipeg, MB, Canada R3T 2N2
(vox) 204-474-9814
(fax) 204-474-7608
mailto:[email-masked]
http://www.umanitoba.ca/chemistry/

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From: Jonathan Brecher <[email-masked]>
Date: Tue, 18 Sep 2001 21:34:31 -0400

>at the moment, and Dr. Allinger didn't look at phosphonates back when MM2

If you're really using software named "CSC Chem3D", it's a minimum of six
years old and the only thing that surprises me is that you were able to get
it to function at all.  I don't know of any particular problems modeling
phosphonates with MM2 using the latest version of CS Chem3D.  There may
even be a way to get things to work using your ancient version, I simply
don't know.  You should contact [email-masked] with specifics of
your problem, plus serial number, operating system details, sample files,
etc, etc.

Jonathan Brecher
CambridgeSoft Corporation
[email-masked]