On the accurate calculation of the dielectric constant from molecular dynamics simulations

The case of SPC/E and SWM4-DP water

Orsolya Gereben, L. Pusztai

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

The effect of the applied trajectory length on the convergence of the static dielectric constant was examined for the SPC/E water model with different system sizes. Very long simulation times of 6-8 ns were employed in order to track the convergence of this property. Temperature dependence and isotope effects were also investigated. A simulation for the polarizable SWM4-DP model was also carried out to compare the effect of different potential models. It is clearly shown that trajectories shorter than about 6 ns are not sufficient for a sufficiently accurate determination of the dielectric constant of these water models.

Original languageEnglish
Pages (from-to)80-83
Number of pages4
JournalChemical Physics Letters
Volume507
Issue number1-3
DOIs
Publication statusPublished - Apr 29 2011

Fingerprint

Molecular dynamics
Permittivity
permittivity
molecular dynamics
Water
Computer simulation
water
simulation
Trajectories
trajectories
Isotopes
isotope effect
temperature dependence
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

On the accurate calculation of the dielectric constant from molecular dynamics simulations : The case of SPC/E and SWM4-DP water. / Gereben, Orsolya; Pusztai, L.

In: Chemical Physics Letters, Vol. 507, No. 1-3, 29.04.2011, p. 80-83.

Research output: Contribution to journalArticle

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