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

Autor:	Fukuda, Ikuo, Moritsugu, Kei, Higo, Junichi, Fukunishi, Yoshifumi
Předmět:	MOLECULAR interactions MOLECULAR dynamics ELECTROSTATIC interaction SIMULATION methods & models DIELECTRICS NEUTRALITY
Zdroj:	Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-12, 12p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu