Ewald artifacts in liquid state molecular dynamics simulations

Paul E. Smith, Bernard Pettitt

Research output: Contribution to journalArticle

83 Citations (Scopus)

Abstract

An investigation into the effects of the anisotropic nature of the Ewald potential, for the treatment of long range electrostatic interactions in liquid solutions has been performed. The rotational potential energy surface for two simple charge distributions, and a small protein, have been studied under conditions typically implemented in current biomolecular simulations. A transition between hindered and free rotation is observed which can be modeled quantitatively for simple charge distributions. For most systems in aqueous solution, the transition involves an energy change well below kBT. It is argued that, for solvents with a reasonably high relative permittivity, Ewald artifacts will be small and in many cases may be safely ignored.

Original languageEnglish (US)
Pages (from-to)4289-4293
Number of pages5
JournalJournal of Chemical Physics
Volume105
Issue number10
StatePublished - 1996
Externally publishedYes

Fingerprint

Charge distribution
charge distribution
Molecular dynamics
artifacts
molecular dynamics
Potential energy surfaces
Computer simulation
Liquids
liquids
Coulomb interactions
Permittivity
simulation
potential energy
permittivity
electrostatics
aqueous solutions
proteins
Proteins
interactions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ewald artifacts in liquid state molecular dynamics simulations. / Smith, Paul E.; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 105, No. 10, 1996, p. 4289-4293.

Research output: Contribution to journalArticle

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