期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 2, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0038120
关键词
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资金
- National Institutes of Health [R01GM132481, R43GM133270]
- Oklahoma Center for the Advancement of Science and Technology [HR18-130]
- Office of the Vice President of Research
- College of Art and Sciences at the University of Oklahoma (OU)
- intramural research program of the National Heart, Lung, and Blood Institute
- EPSRC [EP/R013012/1]
- ERC [757850]
- European Research Council (ERC) [757850] Funding Source: European Research Council (ERC)
- EPSRC [EP/N020669/1, EP/R013012/1] Funding Source: UKRI
In this work, a new QM/MM-AC electrostatic model is proposed, where outer MM charges are projected onto inner MM atom positions and combined with a long-range electrostatic correction function for accurate and continuous QM/MM electrostatic energy calculations. This model is efficient for QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions.
In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 angstrom from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficiently capture long-range electrostatics in ab initio QM/MM calculations. Here, a further simplification to the model is proposed, where the outer MM charges are projected onto inner MM atom positions (instead of ESP grid positions). This enables a representation of the long-range MM electrostatic potential via augmentary charges (AC) on inner MM atoms. Combined with the long-range electrostatic correction function from Cisneros et al. [J. Chem. Phys. 143, 044103 (2015)] to smoothly switch between inner and outer MM regions, this new QM/MM-AC electrostatic model yields accurate and continuous ab initio QM/MM electrostatic energies with a 10 angstrom cutoff between inner and outer MM regions. This model enables efficient QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions.
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