AMBER Archive (2003)

Subject: AMBER: How to develop parameters for metallic atoms

From: Gustavo A. Carri (carri_at_polymer.uakron.edu)
Date: Mon Aug 11 2003 - 16:11:19 CDT

        Hello all, this is the problem. We are preparing a system for MD
simulations. This system contains one metallic atom, Aluminum and we do
not have parameters for it (in particular van der Waals parameters). We
need to know a reliable procedure to obtain these parameters from
quantum chemistry computations or other methods. Your help will be
really appreciated.

                                Gus

Gustavo A. Carri, Ph.D.
Assistant Professor of Polymer Science
Address: Department of Polymer Science
              Goodyear Polymer Center
              The University of Akron
              Akron, Ohio 44325-3909
              U.S.A.
Telephone: (330) 972-7509
Fax: (330) 972-5290
Electronic mail: carri_at_polymer.uakron.edu

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