TIP4P-Ew model of water: Difference between revisions
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*[[TIP4P/FQ]] | *[[TIP4P/FQ]] | ||
*[[TIP4P-HB]] | *[[TIP4P-HB]] | ||
*[[TIP4P/ | *[[TIP4P/Ice]] | ||
==References== | ==References== | ||
<references/> | <references/> | ||
Revision as of 17:24, 10 June 2009
The TIP4P/Ew water model is a re-parameterisation of the standard TIP4P model for use with Ewald techniques [1] [2].
Parameters
These parameters are taken from Ref. 1 Table I:
| Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OH}}} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \angle} HOH , deg | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \sigma} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon} (kcal.mol-1) | q(O) (e) | q(H) (e) | q(M) (e) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OM}}} (Å) |
| 0.9572 | 104.52 | 3.16435 | 0.162750 | 0 | 0.52422 | -2q(H) | 0.1250 |
Liquid-vapour equilibria
See also
References
- ↑ 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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