Normal-mode Analysis Without the Hessian: A Driven Molecular-Dynamics Approach isomerization

J.M. Bowman, X. Zhang, and Alex Brown

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322


Abstract

We point out that normal modes and frequencies of molecules and molecular complexes can be obtained directly from a harmonically driven molecular dynamics cacluation. We illustrate this approach for HOD and H5O2+ and then discuss its potential advantages over the standard Hessian-based approach for large molecules.


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Last updated August 8, 2003.