TIP4Q model of water: Difference between revisions
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Carl McBride (talk | contribs) (Created page with "The '''TIP4Q''' model <ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water tha...") |
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Revision as of 16:44, 19 September 2011
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.
Parameters
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 |