TIP4P/Ice model of water

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

Parameters

$r_{\mathrm {OH} }$ (Å)	$\angle$HOH , 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

• DL_POLY FIELD file for the TIP4P/ice model
• GROMACS topology file for the TIP4P/ice model

References

• L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, 122 234511 (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)