Efficient Ewald electrostatic calculations for large systems

Paul E. Smith, B. Montgomery Pettitt

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

A method is described which improves the efficiency of Ewald simulations of large condensed phase systems. This is achieved by partitioning the real space sum into a short and long range component. The long range component is calculated every time the pair list is generated and included in subsequent steps using a multiple time step algorithm. The corresponding increase in the effective cutoff distance results in an algorithm which is only slightly more expensive than a traditional cutoff simulation, but with fewer artifacts than obtained using a cutoff. The method is tested on a 1.0 M solution of sodium chloride.

Original languageEnglish (US)
Pages (from-to)339-344
Number of pages6
JournalComputer Physics Communications
Volume91
Issue number1-3
DOIs
StatePublished - Sep 2 1995
Externally publishedYes

Keywords

  • Computer simulations
  • Cutoffs
  • Long range forces
  • Molecular dynamics
  • Saline solutions

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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