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

Jeffry D. Madura, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

59 Scopus citations


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
Issue number1-2
StatePublished - Sep 9 1988
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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