:math:`l` to denote particles: :math:`\mathbf{r}_i` is the
*position vector* of particle :math:`i`, and using this notation:
-.. math::
-
- \begin{aligned}
- \mathbf{r}_{ij} = \mathbf{r}_j-\mathbf{r}_i\\
- r_{ij}= | \mathbf{r}_{ij} | \end{aligned}
+.. math:: \begin{aligned}
+ \mathbf{r}_{ij} = \mathbf{r}_j-\mathbf{r}_i\\
+ r_{ij}= | \mathbf{r}_{ij} | \end{aligned}
+ :label: eqnnotation
The force on particle :math:`i` is denoted by
:math:`\mathbf{F}_i` and
.. math:: \mathbf{F}_{ij} = \mbox{force on $i$ exerted by $j$}
+ :label: eqbforcenotation
MD units
--------
It relates the mechanical quantities to the electrical quantities as in
.. math:: V = f \frac{q^2}{r} \mbox{\ \ or\ \ } F = f \frac{q^2}{r^2}
+ :label: eqnelecconv
Electric potentials :math:`\Phi` and electric fields
:math:`\mathbf{E}` are intermediate quantities in the
the factor :math:`f` in expressions that evaluate :math:`\Phi` and
:math:`\mathbf{E}`:
-.. math::
-
- \begin{aligned}
- \Phi(\mathbf{r}) = f \sum_j \frac{q_j}{| \mathbf{r}-\mathbf{r}_j | } \\
- \mathbf{E}(\mathbf{r}) = f \sum_j q_j \frac{(\mathbf{r}-\mathbf{r}_j)}{| \mathbf{r}-\mathbf{r}_j| ^3}\end{aligned}
+.. math:: \begin{aligned}
+ \Phi(\mathbf{r}) = f \sum_j \frac{q_j}{| \mathbf{r}-\mathbf{r}_j | } \\
+ \mathbf{E}(\mathbf{r}) = f \sum_j q_j \frac{(\mathbf{r}-\mathbf{r}_j)}{| \mathbf{r}-\mathbf{r}_j| ^3}\end{aligned}
+ :label: eqnelecfacinclude
With these definitions, :math:`q\Phi` is an energy and
:math:`q\mathbf{E}` is a force. The units are those given
temperature of :math:`0.008\ldots` units; if a reduced temperature of 1
is required, the |Gromacs| temperature should be :math:`120.272\,36`.
-In :numref:`Table %s <table-reduced>`
-quantities are given for LJ
+In :numref:`Table %s <table-reduced>` quantities are given for LJ
potentials:
.. math:: V_{LJ} = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^{6} \right]
+ :label: eqnbaseljpotentials
.. _table-reduced: