TIP4P-Ew model of water: Difference between revisions
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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 | |||
<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> | |||
<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>. | |||
==Parameters== | |||
These parameters are taken from Ref. 1 Table I: | |||
[[Image:Four_site_water_model.png|center|400px]] | |||
{| style="width:75%; height:100px" border="1" | |||
|- | |||
| <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) | |||
|- | |||
| 0.9572 || 104.52 || 3.16435 || 0.162750 || 0 || 0.52422 || -2q(H) || 0.1250 | |||
|} | |||
==Liquid-vapour equilibria== | |||
*[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)] | |||
==References== | ==References== | ||
<references/> | |||
[[Category: Water]] | [[Category: Water]] | ||
[[Category: Models]] | [[Category: Models]] | ||
{{Numeric}} | |||
Latest revision as of 15:49, 23 February 2010
The TIP4P-Ew water model is a re-parameterisation of the standard TIP4P model for use with Ewald techniques [1] [2].
Parameters[edit]
These parameters are taken from Ref. 1 Table I:
| (Å) | HOH , deg | (Å) | (kcal.mol-1) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.16435 | 0.162750 | 0 | 0.52422 | -2q(H) | 0.1250 |
Liquid-vapour equilibria[edit]
References[edit]
- ↑ 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)
- ↑ 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)
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