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- W4313363577 abstract "Abstract In molecular simulations, it is essential to properly calculate the electrostatic interactions of particles in the physical system of interest. Here we consider a method called the non-Ewald method, which does not rely on the standard Ewald method with periodic boundary conditions, but instead relies on the cutoff-based techniques. We focus on the physicochemical and mathematical conceptual aspects of the method in order to gain a deeper understanding of the simulation methodology. In particular, we take into account the reaction field (RF) method, the isotropic periodic sum (IPS) method, and the zero-multipole summation method (ZMM). These cutoff-based methods are based on different physical ideas and are completely distinguishable in their underlying concepts. The RF and IPS methods are additive methods that incorporate information outside the cutoff region, via dielectric medium and isotropic boundary condition, respectively. In contrast, the ZMM is a subtraction method that tries to remove the artificial effects, generated near the boundary, from the cutoff sphere. Nonetheless, we find physical and/or mathematical similarities between these methods. In particular, the modified RF method can be derived by the principle of neutralization utilized in the ZMM, and we also found a direct relationship between IPS and ZMM." @default.
- W4313363577 created "2023-01-06" @default.
- W4313363577 creator A5035143113 @default.
- W4313363577 creator A5063926612 @default.
- W4313363577 date "2022-12-30" @default.
- W4313363577 modified "2023-09-30" @default.
- W4313363577 title "Non-Ewald methods for evaluating the electrostatic interactions of charge systems: similarity and difference" @default.
- W4313363577 doi "https://doi.org/10.21203/rs.3.rs-2425188/v1" @default.
- W4313363577 hasPublicationYear "2022" @default.
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