TIP4P/2005f water model

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

Parameters

The TIP4P/2005f model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.

$r_{\mathrm {OH} }$ (Å)	$\angle$HOH , deg	$\sigma$ (Å)	$\epsilon /k$ (K)	q(O) (e)	q(H) (e)	q(M) (e)	$r_{\mathrm {OM} }$ (Å)	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

• GROMACS files for the TIP4P/2005f model

References

Related reading

• Emmanuel Guillaud, Laurent Joly, Dominique de Ligny, and Samy Merabia "Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field", Journal of Chemical Physics 147 014504 (2017)