A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems

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  • Ikuo Fukuda
    Graduate School of Science, Osaka Metropolitan University 1 , 1-2 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8231, Japan
  • Kei Moritsugu
    Graduate School of Science, Osaka Metropolitan University 1 , 1-2 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8231, Japan
  • Junichi Higo
    Graduate School of Information Science, University of Hyogo 3 , 7-1-28 Minatojima Minamimachi, Chuo-ku, Kobe, Hyogo650-0047, Japan
  • Yoshifumi Fukunishi
    Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) 5 , 2-3-26, Aomi, Koto-ku, Tokyo 135-0064, Japan

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<jats:p>We introduce a simple cutoff-based method for precise electrostatic energy calculations in the molecular dynamics (MD) simulations of point-particle systems. Our method employs a theoretically derived smooth pair potential function to define electrostatic energy, offering stability and computational efficiency in MD simulations. Instead of imposing specific physical conditions, such as dielectric environments or charge neutrality, we focus on the relationship represented by a single summation formula of charge-weighted pair potentials. This approach allows an accurate energy approximation for each particle, enabling a straightforward error analysis. The resulting particle-dependent pair potential captures the charge distribution information, making it suitable for heterogeneous systems and ensuring an enhanced accuracy through distant information inclusion. Numerical investigations of the Madelung constants of crystalline systems validate the method’s accuracy.</jats:p>

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