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| The '''TIP4P-Ew''' [[water]] model is a re-parameterisation of the standard [[TIP4P]] model for use with [[Ewald sum | Ewald]] techniques
| | This [[water]] model is a re-parameterisation of the standard [[TIP4P]] water model for use with [[Ewald sum | Ewald]] techniques. |
| <ref>[http://dx.doi.org/10.1063/1.1683075 Hans W. Horn, William C. Swope, Jed W. Pitera, Jeffry D. Madura, Thomas J. Dick, Greg L. Hura and Teresa Head-Gordon "Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew", Journal of Chemical Physics '''120''' pp. 9665-9678 (2004)]</ref>
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| <ref>[http://dx.doi.org/10.1063/1.2085031 Hans W. Horn, William C. Swope, and Jed W. Pitera "Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point", Journal of Chemical Physics '''123''' 194504 (2005)]</ref>.
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| ==Parameters==
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| These parameters are taken from Ref. 1 Table I:
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| [[Image:Four_site_water_model.png|center|400px]]
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| {| style="width:75%; height:100px" border="1"
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| | <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon</math> (kcal.mol<sup>-1</sup>)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
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| | 0.9572 || 104.52 || 3.16435 || 0.162750 || 0 || 0.52422 || -2q(H) || 0.1250
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| |}
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| ==Liquid-vapour equilibria==
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| *[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics '''125''' 034503 (2006)]
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| ==References== | | ==References== |
| <references/>
| | *[http://dx.doi.org/10.1063/1.1683075 Hans W. Horn, William C. Swope, Jed W. Pitera, Jeffry D. Madura, Thomas J. Dick, Greg L. Hura and Teresa Head-Gordon "Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew", Journal of Chemical Physics '''120''' pp. 9665-9678 (2004)] |
| | *[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, '''125''' 034503 (2006)] |
| [[Category: Water]] | | [[Category: Water]] |
| [[Category: Models]] | | [[Category: Models]] |
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| {{Numeric}}
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