Toward more efficient density-based adaptive QM/MM methods

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• 作者：Min Zheng ; Jissy A. Kuriappan and Mark P. Waller
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：March 15, 2017
• 年：2017
• 卷：117
• 期：6
• 全文大小：710K
• ISSN：1097-461X

文摘

Adaptive QM/MM (quantum mechanical/molecular mechanical) methods repartition molecules on-the-fly into the QM and MM regions based on a partitioning criterion. A density-based partitioning scheme offers a unique way of carrying out QM and MM assignments on the presence/absence of (non) covalent interactions between non-QM core molecules and the QM core. Here, we present two improvements to promote our density-based adaptive partitioning strategy for adaptive QM/MM calculations. First, bond formation/breaking processes between non-QM core molecules and the QM core are monitored using a density-based descriptor, to define an adaptive QM core region on the fly. Second, the density-based adaptive QM/MM partitioning scheme is made efficient enough for large systems by utilizating an adaptive search region and a Voronoi style-partitioning scheme. The adaptive search region is used to preselect the subset of molecules that may interact strongly enough with the QM core region, and then a density-based interaction calculation is only carried out on this subset. A Voronoi style-partitioning scheme achieves an efficient assignment of the density-based interactions.