Effects of truncating long-range interactions in aqueous ionic solution simulations

Jeffry D. Madura, B. Montgomery Pettitt

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Abstract

The cost saving truncation of intermolecular interactions in dilute ionic simulations is studied and compared with previous analytical theory. The results from three NPT Monte Carlo simulations of Cl- in water, each with a different ClO cutoff for the intermolecular potential, are presented. We demonstrate that the disturbance of the radial distribution functions predicted by previous site-site integral equations is not a simple artifact of the use of an atom-atom switch but occurs in molecule-based truncation schemes as well when one molecule is an ion.

Original languageEnglish (US)
Pages (from-to)105-108
Number of pages4
JournalChemical Physics Letters
Volume150
Issue number1-2
DOIs
StatePublished - Sep 9 1988

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ASJC Scopus subject areas

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

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