TIP4P/ε water model

The TIP4P/ε model is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4P/ε is a rigid planar model, having a similar geometry to that of the Bernal and Fowler model.

Parameters

The TIP4P/ε model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.

$r_{\mathrm {OH} }$ (Å)	$\angle$HOH , deg	$\sigma$ (Å)	$\epsilon /k_{B}$ (K)	q(O) (e)	q(H) (e)	q(M) (e)	$r_{\mathrm {OM} }$ (Å)
0.9572	104.52	3.165	93.0	0	0.527	-2q(H)	0.105

The TIP4P/ε model has a dipole moment of 2.4345 D. (Ref. 1 Table I).

References

Related reading