Difference between revisions of "TIP4P/2005 model of water"

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{| style="width:75%; height:100px" border="1"
 
{| style="width:75%; height:100px" border="1"
 
|-  
 
|-  
| r (OH) (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) || q(H) || q(M) || r (OM) (&Aring;)  
+
| r (OH) (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || r (OM) (&Aring;)  
 
|-  
 
|-  
 
| 0.9572 || 104.52 ||  3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
 
| 0.9572 || 104.52 ||  3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546

Revision as of 16:24, 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) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r (OM) (Å)
0.9572 104.52 3.1589 93.2 0 0.5564 -2q(H) 0.1546

References