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American Chemical Society, The Journal of Physical Chemistry A, 26(111), p. 5655-5664, 2007

DOI: 10.1021/jp070071l

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Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package

Journal article published in 2007 by Gustavo de M. Seabra, Gustavo de M. Seabra, Ross C. Walker, Marcus Elstner, David A. Case, Adrian E. Roitberg, Gustavo M. Seabra ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) is a semi-empirical 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.