energy monitor group exclusions (see \secref{groupconcept}).
-\section{Implicit solvation parameters\index{implicit solvation parameters}}
-Starting with {\gromacs} 4.5, implicit solvent is supported. A section in the
-topology has been introduced to list those parameters:
-
-{\small
-\begin{verbatim}
-[ implicit_genborn_params ]
-; Atomtype sar st pi gbr hct
-NH1 0.155 1 1.028 0.17063 0.79 ; N
-N 0.155 1 1 0.155 0.79 ; Proline backbone N
-H 0.1 1 1 0.115 0.85 ; H
-CT1 0.180 1 1.276 0.190 0.72 ; C
-\end{verbatim}}
-
-In this example the atom type is listed first, followed by five
-numbers, and a comment (following a semicolon).
-
-Values in columns 1-3 are not currently used. They pertain to more
-elaborate surface area algorithms, the one from Qiu {\em et al.}~\cite{Still97} in
-particular. Column 4 contains the atomic van der Waals radii, which are used
-in computing the Born radii. The dielectric offset is specified in
-the {\tt *.mdp} file, and gets subtracted from the input van der Waals radii for the different
-Born radii methods, as described by Onufriev {\em et al.}~\cite{Case04}. Column 5 is the
-scale factor for the HCT and OBC models. The values are taken from the Tinker implementation of
-the HCT pairwise scaling method~\cite{Truhlar96}. This method has been modified such that the
-scaling factors have been adjusted to minimize differences between analytical surface areas and
-GB using the HCT algorithm. The scaling is further modified in that it is not applied pairwise
-as proposed by Hawkins {\em et al.}~\cite{Truhlar96}, but on a per-atom (rather than a per-pair)
-basis.
-
-
\section{Constraint algorithms\index{constraint algorithms}}
\label{sec:constraints}
Constraints are defined in the {\tt [~constraints~]} section.
#include "ffnonbonded.itp"
#include "ffbonded.itp"
-#include "gbsa.itp"
\end{verbatim}}
The two {\tt \#define} statements set up the conditions so that