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INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
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    INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
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    • D. Vale Cofer-Shabica*
      D. Vale Cofer-Shabica
      Department of Chemistry, University of Pennsylvania, 231 S. 34 Street, Cret Wing 141D, Philadelphia, Pennsylvania 19104-6243, United States
      *E-mail: [email protected] (D. V. Cofer-Shabica).
    • Maximilian F. S. J. Menger
      Maximilian F. S. J. Menger
      Zernike Institute for Advanced Materials, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands
    • Qi Ou
      Qi Ou
      AI for Science Institute, Beijing 100080, China
      More by Qi Ou
    • Yihan Shao
      Yihan Shao
      Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States
      More by Yihan Shao
    • Joseph E. Subotnik
      Joseph E. Subotnik
      Department of Chemistry, University of Pennsylvania, 231 S. 34 Street, Cret Wing 141D, Philadelphia, Pennsylvania 19104-6243, United States
    • Shirin Faraji*
      Shirin Faraji
      Zernike Institute for Advanced Materials, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands
      *E-mail: [email protected] (S. Faraji).
    Other Access OptionsSupporting Information (1)

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2022, 18, 8, 4601–4614
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    https://doi.org/10.1021/acs.jctc.2c00204
    Published July 28, 2022
    Copyright © 2022 American Chemical Society

    Abstract

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    The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photoinduced processes, as multiple excited electronic states and their corresponding nonadiabatic couplings must be taken into account. Multiscale approaches such as hybrid quantum mechanics/molecular mechanics (QM/MM) offer a balanced compromise between accuracy and computational burden. Here, we introduce an open-source software package (INAQS) for nonadiabatic QM/MM simulations that bridges the sampling capabilities of the GROMACS MD package and the excited-state infrastructure of the Q-CHEM electronic structure software. The interface is simple and can be adapted easily to other MD codes. The code supports a variety of different trajectory-based molecular dynamics, ranging from Born–Oppenheimer to surface hopping dynamics. To illustrate the power of this combination, we simulate electronic absorption spectra, free-energy surfaces along a reaction coordinate, and the excited-state dynamics of 1,3-cyclohexadiene in solution.

    Copyright © 2022 American Chemical Society

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.2c00204.

    • Computational details for ground and excited state simulations; notes on performance; additional spectra; practical user input (PDF)

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    This article is cited by 19 publications.

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2022, 18, 8, 4601–4614
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.2c00204
    Published July 28, 2022
    Copyright © 2022 American Chemical Society

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