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

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*[[DL_POLY FIELD file for the TIP4P/ice model]]
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*[[DL_POLY FIELD file for the TIP4P/Ice model]]
*[[GROMACS topology file for the TIP4P/ice model]]
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*[[GROMACS topology file for the TIP4P/Ice model]]
  
 
==Liquid-vapour equilibria==
 
==Liquid-vapour equilibria==

Revision as of 17:28, 10 June 2009

The TIP4P/Ice model [1] is a re-parameterisation of the TIP4P potential for simulations of ice phases. TIP4P/Ice is a rigid planar model, having a similar geometry to the original Bernal and Fowler model.

Parameters

Four site water model.png


r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9572 104.52 3.1668 106.1 0 0.5897 -2q(H) 0.1577

Liquid-vapour equilibria

References

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