在Amber分子动力学软件包中实现用于混合量子力学/分子力学模拟的SCC-DFTB方法。
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
作者信息
de M Seabra Gustavo, Walker Ross C, Elstner Marcus, Case David A, Roitberg Adrian E
机构信息
Department of Chemistry and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, USA.
出版信息
J Phys Chem A. 2007 Jul 5;111(26):5655-64. doi: 10.1021/jp070071l. Epub 2007 May 24.
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.
摘要
自洽电荷密度泛函紧束缚方法（SCC-DFTB）是一种基于密度泛函理论的半经验方法，在许多情况下已证明其提供的相对能量和几何结构在精度上可与使用大基组的全密度泛函理论（DFT）或从头算MP2计算相媲美。本文展示了SCC-DFTB方法作为AMBER 9分子动力学程序包中新的QM/MM支持的一部分的实现。给出了实现细节和应用示例。
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