Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water
✍ Scribed by Soetens, Jean-Christophe; Millot, Claude; Chipot, Christophe; Jansen, Georg; Ángyán, János G.; Maigret, Bernard
- Book ID
- 125542137
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 241 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0022-3654
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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