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Can I read Effects of the Cutoff Center on the Mean Potential and Pair Distribution Functions in Liquid Water on EtoBox?
Effects of the Cutoff Center on the Mean Potential and Pair Distribution Functions in Liquid Water by Razif R. Gabdoulline; Chong Zheng is a Chemistry article available to read on EtoBox.
What is Effects of the Cutoff Center on the Mean Potential and Pair Distribution Functions in Liquid Water about?
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.
Who reads Effects of the Cutoff Center on the Mean Potential and Pair Distribution Functions in Liquid Water?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Razif R. Gabdoulline; Chong Zheng
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 1995
- Language
- EN
- Field
- Chemistry (Physical Sciences)