TIP4P/2005 model of water: Difference between revisions
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The '''TIP4P/2005''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]]. | |||
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model. | |||
==Parameters== | |||
{| style="width:75%; height:100px" border="1" | |||
|- | |||
| r (OH) (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) || q(H) || q(M) || r (OM) (Å) | |||
|- | |||
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546 | |||
|} | |||
==References== | ==References== | ||
*[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)] | *[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)] | ||
Revision as of 16:21, 5 June 2007
The TIP4P/2005 model is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler (BF) model.
Parameters
| r (OH) (Å) | HOH , deg | (Å) | (K) | q(O) | q(H) | q(M) | r (OM) (Å) |
| 0.9572 | 104.52 | 3.1589 | 93.2 | 0 | 0.5564 | -2q(H) | 0.1546 |
References
- J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, 123 234505 (2005)
- 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)