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

Research output: Contribution to journalArticle

4 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 languageEnglish
Pages (from-to)2406-2411
Number of pages6
JournalJournal of Computational Chemistry
Volume36
Issue number32
DOIs
Publication statusPublished - 2015 Dec 15

Fingerprint

Liquid Crystals
Charge density
Liquid Crystal
Liquid crystals
Molecular Dynamics Simulation
Molecular dynamics
Computer simulation
Costs
Model
Mesh
Long-range Interactions
Computational Cost
Simulation
Charge
Estimate

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system. / Nozawa, Takuma; Takahashi, Kazuaki Z.; Narumi, Tetsu; Yasuoka, Kenji.

In: Journal of Computational Chemistry, Vol. 36, No. 32, 15.12.2015, p. 2406-2411.

Research output: Contribution to journalArticle

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