Subject: GAUSSIAN98 ONIOM AMBER and parameters

From: "David Touboul" <[email-masked]>
Date: Wed, 28 Jun 2000 13:29:56 GMT

Dear CCLer's,
I'm a french student who studies, in the LBPA (Laboratory of Biotechnology 
and Applicated Pharmacology) at the ENS of Cachan, a protein with Gaussian 
98 and the option ONIOM. We have some difficulties to find a good 
description of water. The parameters of AMBER are not efficient: G98 doesn't 
find the molecular parameters HW and OW.
Moreover we have to study an ion Mg2+ and we don't know how to define its 
parameters.
If someone has some information about this problem, I appreciate very much,
thanks a lot

Touboul David
ENS Cchan
LBPA UMR 8532
Av Camille Desmoulins
94230 CACHAN
FRANCE
email:[email-masked]
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