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TIP4P/ε water model

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The TIP4P/ε model [1] 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.


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

Four site water model.png

r_{\mathrm {OH}} (Å) \angleHOH , 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).


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