SPC/HW model of water

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The SPC/HW model is an SPC model designed for heavy water. The molecule is modelled as a rigid isosceles triangle, having charges situated on each of the three atoms. Apart from Coulombic interactions, the molecules interact via long-range Lennard-Jones sites, situated on the oxygen atoms, i.e. (Eq. 1 in [1]):

The parameters are as follows (Ref 1 Table I. Note, in the table the HOH (DOD) angle is given as 109.43 but in the text as 109.47):

parameter value
(kJ mol-1) 1/12nm
(kJ mol-1) 1/6nm
(charge neutrality)


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