Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system

Takuma Nozawa; Kazuaki Z. Takahashi; Tetsu Narumi; Kenji Yasuoka

doi:10.1002/jcc.24222

Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system

Takuma Nozawa, Kazuaki Z. Takahashi, Tetsu Narumi, Kenji Yasuoka

Department of Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

A periodic reaction field (PRF) method is a technique to estimate long-range interactions. The method has the potential to effectively reduce the computational cost while maintaining adequate accuracy. We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method.

Original language	English
Pages (from-to)	2406-2411
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	36
Issue number	32
DOIs	https://doi.org/10.1002/jcc.24222
Publication status	Published - 2015 Dec 15

Keywords

isotropic periodic sum
liquid crystal
long-range interaction
molecular dynamics simulation
periodic reaction field

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

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10.1002/jcc.24222

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title = "Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system",

abstract = "A periodic reaction field (PRF) method is a technique to estimate long-range interactions. The method has the potential to effectively reduce the computational cost while maintaining adequate accuracy. We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method.",

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AU - Nozawa, Takuma

AU - Takahashi, Kazuaki Z.

AU - Narumi, Tetsu

AU - Yasuoka, Kenji

PY - 2015/12/15

Y1 - 2015/12/15

N2 - A periodic reaction field (PRF) method is a technique to estimate long-range interactions. The method has the potential to effectively reduce the computational cost while maintaining adequate accuracy. We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method.

AB - A periodic reaction field (PRF) method is a technique to estimate long-range interactions. The method has the potential to effectively reduce the computational cost while maintaining adequate accuracy. We performed molecular dynamics (MD) simulations of a model liquid-crystal system to assess the accuracy of some variations of the PRF method in low-charge-density systems. All the methods had adequate accuracy compared with the results of the particle mesh Ewald (PME) method, except for a few simulation conditions. Furthermore, in all of the simulation conditions, one of the PRF methods had the same accuracy as the PME method.

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KW - liquid crystal

KW - long-range interaction

KW - molecular dynamics simulation

KW - periodic reaction field

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Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system

Abstract

Keywords

ASJC Scopus subject areas

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