Preprint Article Version 1 This version is not peer-reviewed

Improvement of Performance, Stability, and Continuity by Modified Size-Consistent Multipartitioning QM/MM Method

Version 1 : Received: 4 July 2018 / Approved: 4 July 2018 / Online: 4 July 2018 (10:46:45 CEST)

How to cite: Watanabe, H.C. Improvement of Performance, Stability, and Continuity by Modified Size-Consistent Multipartitioning QM/MM Method. Preprints 2018, 2018070069 (doi: 10.20944/preprints201807.0069.v1). Watanabe, H.C. Improvement of Performance, Stability, and Continuity by Modified Size-Consistent Multipartitioning QM/MM Method. Preprints 2018, 2018070069 (doi: 10.20944/preprints201807.0069.v1).

Abstract

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.

Subject Areas

quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation

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