In constructing the parameter matrix for the non-bonded LJ-parameters,
two types of \normindex{combination rule}s can be used within {\gromacs},
-only geometric averages (type 1 in the input section of the force field file):
+only geometric averages (type 1 in the input section of the force-field file):
\beq
\begin{array}{rcl}
C_{ij}^{(6)} &=& \left({C_{ii}^{(6)} \, C_{jj}^{(6)}}\right)^{1/2} \\
\ve{F}_i(\rvij) = f \frac{q_i q_j}{\epsr\rij^2}\rnorm
\eeq
-A plain Coulomb interaction should only be used without cut-off or when all pairs fall within the cut-off, since there is an abrupt, large change in the force at the cut-off. In case you do want to use a cut-off, the potential can be shifted by a constant to make the potential the integral of the force. With the group cut-off scheme, this shift is only applied to non-excluded pairs. With the Verlet cut-off scheme, the shift is also applied to excluded pairs and self interactions, which makes the potential equivalent to a reaction-field with $\epsrf=1$ (see below).
+A plain Coulomb interaction should only be used without cut-off or when all pairs fall within the cut-off, since there is an abrupt, large change in the force at the cut-off. In case you do want to use a cut-off, the potential can be shifted by a constant to make the potential the integral of the force. With the group cut-off scheme, this shift is only applied to non-excluded pairs. With the Verlet cut-off scheme, the shift is also applied to excluded pairs and self interactions, which makes the potential equivalent to a reaction field with $\epsrf=1$ (see below).
In {\gromacs} the relative \swapindex{dielectric}{constant}
\normindex{$\epsr$}
A port of the CHARMM36 force field for use with GROMACS is also available at \url{http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs}.
-\subsection{Coarse-grained force-fields}
+\subsection{Coarse-grained force fields}
\index{force-field, coarse-grained}
\label{sec:cg-forcefields}
Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. To achieve this, typically whole groups of atoms are represented by single beads and the coarse-grained force fields describes their effective interactions. Depending on the choice of parameterization, the functional form of such an interaction can be complicated and often tabulated potentials are used.
\item Conserving free energies
\begin{itemize}
\item Simplex method
-\item MARTINI force-field (see next section)
+\item MARTINI force field (see next section)
\end{itemize}
\item Conserving distributions (like the radial distribution function), so-called structure-based coarse-graining
\begin{itemize}