Truncation effects of shift function methods in bulk water systems

Kazuaki Z. Takahashi

研究成果: Article査読

13 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)3249-3264
ページ数16
ジャーナルEntropy
15
8
DOI
出版ステータスPublished - 2013

ASJC Scopus subject areas

  • 物理学および天文学(全般)

フィンガープリント

「Truncation effects of shift function methods in bulk water systems」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル