TIP4Q model of water

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The TIP4Q model [1] 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.


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

(Å) HOH , deg (Å) (K) q(O) (e) q(H) (e) q(M) (e) (Å)
0.9572 104.52 3.1666 93.2 0.5 0.525 -2q(H) 0.069


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