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Wang H, Nakamura H, Fukuda I. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system. J Chem Phys. 2016;144(11):114503doi: 10.1063/1.4943956.
Wang, H., Nakamura, H., & Fukuda, I. (2016). A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system. The Journal of chemical physics, 144(11), 114503. https://doi.org/10.1063/1.4943956
Wang, Han, et al. "A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system." The Journal of chemical physics vol. 144,11 (2016): 114503. doi: https://doi.org/10.1063/1.4943956
Wang H, Nakamura H, Fukuda I. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system. J Chem Phys. 2016 Mar 21;144(11):114503. doi: 10.1063/1.4943956. PMID: 27004883.
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J Chem Phys. 2016 Mar 21;144(11):114503. doi: 10.1063/1.4943956.

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

The Journal of chemical physics

Han Wang, Haruki Nakamura, Ikuo Fukuda

Affiliations

  1. CAEP Software Center for High Performance Numerical Simulation, Huayuan Road 6, 100088 Beijing, China and Zuse Institute Berlin (ZIB), Berlin, Germany.
  2. Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871, Japan.

PMID: 27004883 DOI: 10.1063/1.4943956

Abstract

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

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