Efficient Ewald electrostatic calculations for large systems

Paul E. Smith, Bernard Pettitt

Research output: Contribution to journalArticle

25 Citations (Scopus)

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

Fingerprint

Electrostatics
cut-off
electrostatics
Sodium chloride
sodium chlorides
lists
artifacts
simulation

Keywords

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

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)
  • Computer Science Applications

Cite this

Efficient Ewald electrostatic calculations for large systems. / Smith, Paul E.; Pettitt, Bernard.

In: Computer Physics Communications, Vol. 91, No. 1-3, 02.09.1995, p. 339-344.

Research output: Contribution to journalArticle

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