Web Release Date: May 24,
Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the
Amber Molecular Dynamics Package
and
Department of Chemistry and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, Department of Molecular Biology, TPC15, The Scripps Research Institute, 10550 N. Torrey Pines Road, La Jolla, California 92037, and Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany
Received: January 4, 2007
In Final Form: April 3, 2007
Abstract:
Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical method based on density functional theory and has in many cases been shown to provide relative energies and geometries comparable in accuracy to full DFT or ab initio MP2 calculations using large basis sets. This article shows an implementation of the SCC-DFTB method as part of the new QM/MM support in the AMBER 9 molecular dynamics program suite. Details of the implementation and examples of applications are shown.
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