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Open AccessArticle

Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method

by Hiroshi C. Watanabe 1,2,3,1
1
Quantum Computing Center, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Kawasaki 223-8522, Japan
2
Graduate School of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Kawasaki 223-8522, Japan
3
Japan Science and Technology Agency, PRESTO 4-1-8, Honcho, Kawaguchi, Saitama 332-0012, Japan
Molecules 2018, 23(8), 1882; https://doi.org/10.3390/molecules23081882
Received: 4 July 2018 / Revised: 25 July 2018 / Accepted: 25 July 2018 / Published: 27 July 2018
For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options to treat gigantic systems. However, they cannot be directly applied because of temporal and spatial discontinuity problems. To overcome these problems, in a previous study, we proposed a corrective QM/MM method, size-consistent multipartitioning (SCMP) QM/MM and successfully demonstrated that, using SCMP, it is possible to perform stable molecular dynamics simulations by effectively taking into account solvent quantum chemical effects. The SCMP method is characterized by two original features: size-consistency of a QM region among all QM/MM partitioning and partitioning update. However, in our previous study, the performance was not fully elicited compared to the theoretical upper bound and the optimal partitioning update protocol and parameters were not fully verified. To elicit the potential performance, in the present study, we simplified the theoretical framework and modified the partitioning protocol. View Full-Text
Keywords: quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation
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MDPI and ACS Style

Watanabe, H.C. Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method. Molecules 2018, 23, 1882.

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