SPC/F model of water

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The SPC/F model [1] is a modified version of the simple point-charge model SPC for water. The SPC model is rigid, whilst the SPC/F model is flexible. This model gives the correct density and dielectric permittivity of water. The model implemented in the computer programs MDynaMix and Abalone.


Thee site water model.png
parameter value
\sigma  3.166 {\mathrm {\AA}}
\epsilon  0.65 kJ mol-1
r_\mathrm{OH}  1.00 \mathrm{\AA}
\angle_\mathrm{HOH}  109.47^{\circ}
q_{\mathrm{O}}  -0.82 e
q_{\mathrm{H}} q_{\mathrm{O}}/2 (charge neutrality)