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On-the-Fly Determination of Active Region Centers in Adaptive-Partitioning QM/MM

preprint
submitted on 27.05.2020 and posted on 29.05.2020 by Zenghui Yang
Quantum mechanics/molecular mechanics (QM/MM) methods partition the system into active and environmental regions and treat them with different levels of theory, achieving accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM methods allow on-the-fly changes to the QM/MM partitioning of the system. Many of the available energy-based AP-QM/MM methods partition the system according to distances to pre-chosen centers of active regions. For such AP-QM/MM methods, I develop an adaptive-center (AC) method that allows on-the-fly determination of the centers of active regions according to general geometrical or potential-related criteria, extending the range of application of energy-based AP-QM/MM methods to systems where active regions may occur or vanish during the simulation.

Funding

Science Challenge Project No. TZ2016003

National Natural Science Foundation of China grant No. 11804314

History

Email Address of Submitting Author

zenghuiy@gmail.com

Institution

Microsystem and Terahertz Research Center, China Academy of Engineering Physics

Country

China

ORCID For Submitting Author

0000-0001-8486-740X

Declaration of Conflict of Interest

no conflict of interest

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in Physical Chemistry Chemical Physics

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