TIP4Q model of water

The TIP4Q model is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4Q is a rigid planar model, having a similar geometry to that of the Bernal and Fowler model.

Parameters

The TIP4Q model consists of a Lennard-Jones site for the oxygen atom, and three charge sites (data from Table I).

$r_{\mathrm {OH} }$ (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	3.1666	93.2	0.5	0.525	-2q(H)	0.069