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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
Abstract
We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the ONETEP linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in TINKER. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrat- ing the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.
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Authors (7)
-
Yuezhi Mao
- University of California, Berkeley Department of Chemistry
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Yihan Shao
- Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California .
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Jay Ponder
- Washington University in St. Louis Department of Chemistry
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Teresa Head-Gordon
- University of California, Berkeley Department of Chemistry
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Martin Head-Gordon
- University of California, Berkeley Department of Chemistry
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Chris-Kriton Skylaris
- University of Southampton School of Chemistry
Cite as
Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.4962909
- License
- Copyright (2016 AIP Publishing)
Keywords
Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
JOURNAL OF CHEMICAL PHYSICS
no. 145,
edition 12,
pages 1 - 19,
ISSN: 0021-9606 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Dziedzic J., Mao Y., Shao Y., Ponder J., Head-Gordon T., Head-Gordon M., Skylaris C.: TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field// JOURNAL OF CHEMICAL PHYSICS. -Vol. 145, iss. 12 (2016), s.1-19
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.4962909
- Verified by:
- Gdańsk University of Technology
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