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Effects of the cutoff center on the mean potential and pair distribution functions in liquid water

✍ Scribed by Razif R. Gabdoulline; Chong Zheng

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 455 KB
Volume: 16
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540161111

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular dynamics simulations of extended simple point charge (SPC/E) water have been performed to study the effects of the truncation of long-range interactions on some calculated bulk properties of the liquid. The mean potential calculated in liquid water is sensitive to the choice of the cutoff center in the water molecule. The pair distribution function is also dependent on this choice, although not as strongly as the mean potential. An analysis is carried out to understand the origin of these effects. A common cutoff center is at the oxygen atom in the water molecule, but our study shows that this choice does not yield a mean potential value consistent with a more accurate estimate when no cutoff is applied.

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