is used \ :ref:`45 <refMaaren2001a>`:
.. math:: k_{cs} ~=~ \frac{q_s^2}{\alpha}
+ :label: eqnsimplepol
where :math:`q_s` is the charge on the shell particle.
overpolarize and this was fixed by introducing a higher order term in
the polarization energy:
-.. math::
-
- \begin{aligned}
- V_{pol} ~=& \frac{k_{cs}}{2} r_{cs}^2 & r_{cs} \le \delta \\
- =& \frac{k_{cs}}{2} r_{cs}^2 + k_{hyp} (r_{cs}-\delta)^4 & r_{cs} > \delta\end{aligned}
+.. math:: \begin{aligned}
+ V_{pol} ~=& \frac{k_{cs}}{2} r_{cs}^2 & r_{cs} \le \delta \\
+ =& \frac{k_{cs}}{2} r_{cs}^2 + k_{hyp} (r_{cs}-\delta)^4 & r_{cs} > \delta\end{aligned}
+ :label: eqnanharmpol
where :math:`\delta` is a user-defined constant that is set to 0.02 nm
for anions in the Drude force field \ :ref:`94 <refHYu2010>`. Since this
and :math:`j` is:
.. math:: V_{thole} ~=~ \frac{q_i q_j}{r_{ij}}\left[1-\left(1+\frac{{\bar{r}_{ij}}}{2}\right){\rm exp}^{-{\bar{r}_{ij}}}\right]
+ :label: eqntholepol
-**Note** that there is a sign error in Equation 1 of Noskov *et
-al.* :ref:`98 <refNoskov2005a>`:
+**Note** that there is a sign error in Equation 1 of Noskov
+*et al.* :ref:`98 <refNoskov2005a>`:
.. math:: {\bar{r}_{ij}}~=~ a\frac{r_{ij}}{(\alpha_i \alpha_j)^{1/6}}
+ :label: eqntholsignerror
where :math:`a` is a magic (dimensionless) constant, usually chosen to
be 2.6 \ :ref:`98 <refNoskov2005a>`; :math:`\alpha_i` and