diff --git a/doc/user/esp.tex b/doc/user/esp.tex index 007c6d640f..987982238a 100644 --- a/doc/user/esp.tex +++ b/doc/user/esp.tex @@ -45,6 +45,20 @@ The van der Waals radius of an element can be specified by where \verb+iatnum+ is the atomic number for which a van der Waals radius of \verb+atrad+ in $nm$ will be used in the grid point determination. Default values will be used for atoms not specified. +\item +The probe radius in nm determining the envelope around the molecule is +specified by +\begin{verbatim} + probe +\end{verbatim} +\item +The distance between atomic center and probe center can be multiplied +by a constant factor specified by +\begin{verbatim} + factor +\end{verbatim} +All grid points are discarded that lie within a distance +\verb-factor*(radius(i)+probe)- from any atom $i$. \end{itemize} \section{Constraints}