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

Jeffry D. Madura; B. Montgomery Pettitt

doi:10.1016/0009-2614(88)80404-4

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

Jeffry D. Madura, B. Montgomery Pettitt

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59 Scopus citations

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 language	English (US)
Pages (from-to)	105-108
Number of pages	4
Journal	Chemical Physics Letters
Volume	150
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(88)80404-4
State	Published - Sep 9 1988
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Pettitt, B. Montgomery

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AB - 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.

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JF - Chemical Physics Letters

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

Abstract

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