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Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

Cite this: J. Chem. Theory Comput. 2019, 15, 11, 6213–6224
Publication Date (Web):September 26, 2019
https://doi.org/10.1021/acs.jctc.9b00721
Copyright © 2019 American Chemical Society

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    Abstract

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    We extend the framework for polarizable force fields to include the case where the electrostatic multipoles are not determined by a variational minimization of the electrostatic energy. Such models formally require that the polarization response is calculated for all possible geometrical perturbations in order to obtain the energy gradient required for performing molecular dynamics simulations. By making use of a Lagrange formalism, however, this computationally demanding task can be replaced by solving a single equation similar to that for determining the electrostatic variables themselves. Using the recently proposed bond capacity model that describes molecular polarization at the charge-only level, we show that the energy gradient for nonvariational energy models with periodic boundary conditions can be calculated with a computational effort similar to that for variational polarization models. The possibility of separating the equation for calculating the electrostatic variables from the energy expression depending on these variables without a large computational penalty provides flexibility in the design of new force fields.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.9b00721.

    • Alternative derivation of the Bond Capacity equations and a short review of the Ewald summation method and the Smooth Particle Mesh Ewald approximation (PDF)

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    Cited By

    This article is cited by 9 publications.

    1. Frank Jensen. Unifying Charge-Flow Polarization Models. Journal of Chemical Theory and Computation 2023, 19 (13) , 4047-4073. https://doi.org/10.1021/acs.jctc.3c00341
    2. Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal. O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems. Journal of Chemical Theory and Computation 2022, 18 (3) , 1633-1645. https://doi.org/10.1021/acs.jctc.1c01291
    3. Michele Nottoli, Riccardo Nifosì, Benedetta Mennucci, Filippo Lipparini. Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. Journal of Chemical Theory and Computation 2021, 17 (9) , 5661-5672. https://doi.org/10.1021/acs.jctc.1c00555
    4. Marina P. Oliveira, Maurice Andrey, Salomé R. Rieder, Leyla Kern, David F. Hahn, Sereina Riniker, Bruno A. C. Horta, Philippe H. Hünenberger. Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes. Journal of Chemical Theory and Computation 2020, 16 (12) , 7525-7555. https://doi.org/10.1021/acs.jctc.0c00683
    5. Ehsan Rahmatizad Khajehpasha, Jonas A. Finkler, Thomas D. Kühne, S. Alireza Ghasemi. CENT2: Improved charge equilibration via neural network technique. Physical Review B 2022, 105 (14) https://doi.org/10.1103/PhysRevB.105.144106
    6. Pier Paolo Poier. Variational formulation of the bond capacity charge polarization model. The Journal of Chemical Physics 2022, 156 (10) https://doi.org/10.1063/5.0082680
    7. Frank Jensen. Using atomic charges to model molecular polarization. Physical Chemistry Chemical Physics 2022, 24 (4) , 1926-1943. https://doi.org/10.1039/D1CP03542H
    8. Michele Nottoli, Filippo Lipparini. General formulation of polarizable embedding models and of their coupling. The Journal of Chemical Physics 2020, 153 (22) https://doi.org/10.1063/5.0035165
    9. Pier Paolo Poier, Frank Jensen. Polarizable charges in a generalized Born reaction potential. The Journal of Chemical Physics 2020, 153 (2) https://doi.org/10.1063/5.0012022

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