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

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2406-2411
ページ数6
ジャーナルJournal of Computational Chemistry
36
32
DOI
出版ステータスPublished - 2015 12 15

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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