In order to introduce flexibility into the simple point-charge (SPC) water model, the impact of
the intramolecular degrees of freedom on liquid properties was systematically studied in this
work as a function of many possible parameter sets. It was found that the diffusion constant
is extremely sensitive to the equilibrium bond length and that this effect is mainly due to the
strength of intermolecular hydrogen bonds. The static dielectric constant was found to be
very sensitive to the equilibrium bond angle via the distribution of intermolecular angles in …