Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

被引：0
|
作者：
Seabra, Gustavo de M.
Walker, Ross C.
Elstner, Marcus
Case, David A.
Roitberg, Adrian E.
机构：
[1] Univ Florida, Dept Chem & Quantum Theory Project, Gainesville, FL 32611 USA
[2] Scripps Res Inst, TPC15, Dept Mol Biol, La Jolla, CA 92037 USA
[3] Tech Univ Carolo Wilhelmina Braunschweig, Inst Phys & Theoret Chem, D-38106 Braunschweig, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 26期
关键词：
D O I：
10.1021/jp070071l
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：5655 / 5664
页数：10
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