SPC/Fw model of water

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The SPC/Fw is a flexible variant of the rigid SPC model for water [1]. This model has also been re-parametrised for quantum simulations, adopting the name q-SPC/Fw [2]. The model is given by the intra-molecular component (Eq. 2 of [2]):

and the inter-molecular component (Eq. 3 of [2]):

The parameters for both of these models are given in the following table (Table I of [2]):

Model (Å) (deg) (Å) (kcal mol-1) q(O) (e) q(H) (e)
SPC/Fw 1059.162 1.012 75.90 113.24 3.165492 0.1554253 -0.82 0.41
q-SPC/Fw 1059.162 1.000 75.90 112.0 3.165492 0.1554252 -0.84 0.42

where the unit of is kcal.mol-1Å-2 and the unit of is kcal.mol-1rad-2.

Dielectric constant[edit]

The dielectric constant has been calculated by Raabe and Sadus [3].


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