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.

Parameters[edit]

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)

References[edit]