TIP4P/2005f water model

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The TIP4P/2005f model is a flexible variant of the TIP4P/2005 model of water.

Parameters[edit]

The TIP4P/2005f 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 (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å) Dr (kJ/mol) \beta (1/nm) K(\theta) (kJ/(mol rad^2))
0.9419 107.4 3.1644 93.2 0 0.5564 -2q(H) 0.1546 432.581 22.87 367.810

[1]

References[edit]

Related reading