Truncation effects of shift function methods in bulk water systems

Kazuaki Z. Takahashi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offers serious defects for various systems. For example, thermodynamical properties of polar molecular systems are strongly affected by the treatment of the Coulombic interactions and may lead to unphysical results. To assess the truncation effect of some cutoff methods that are categorized as the shift function method, MD simulations for bulk water systems were performed. The results reflect two main factors, i.e., the treatment of cutoff boundary conditions and the presence/absence of the theoretical background for the long-range approximation.

Original languageEnglish
Pages (from-to)3249-3264
Number of pages16
JournalEntropy
Volume15
Issue number8
DOIs
Publication statusPublished - 2013

Keywords

  • Electrostatic interactions
  • Liquid water
  • Long-range interactions
  • Molecular-dynamics simulations
  • Reaction field

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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