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.polymer.uakron.edu
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Received on Mon Aug 11 2003 - 22:53:01 PDT
