Subject: Forcefield query .

From: Sriram Ramani <[email-masked]>
Date: Tue, 24 Jun 1997 09:11:26 -0400 (EDT)

Dear CCL members,

I am trying to model adsorption of gases on oxides, namely Al2O3, MnO2 and
La2O3, using the MSI/InsightII program & Sorption module. When I try to
assign charges and potentials to the unitcell of the oxides (constructed
from the Solids Builder asymmetric unit), I encounter problems, because no
suitable forcefields are available. An MSI support person suggested that I
use ESFF for oxides, but it did not work either. A literature search for
oxide forcefields turned up nothing.

Could anyone with experience in oxide forcefield modeling and/or MSI
modules offer some suggestions? Any pointers (adsorption set-up or
forcefield selection) would be greatly appreciated. Thanks.

Sincerely,
Sriram

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                                 SRIRAM RAMANI

Chemical Engineering Department	    TEL: (502)852-1557 (W);(502)636-5293 (H)
University of Louisville	    WWW: http://www.louisville.edu/~s0rama02
Louisville, KY 40292                FAX: (502)852-6355

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