diff --git a/doc/user/esp.tex b/doc/user/esp.tex new file mode 100644 index 0000000000..007c6d640f --- /dev/null +++ b/doc/user/esp.tex @@ -0,0 +1,85 @@ +\label{sec:esp} + +The NWChem Electrostatic Potential (ESP) module derives partial atomic +charges that fit the quantum mechanical electrostatic potential on selected +grid points. + +The ESP module is specified by the NWChem task directive +\begin{verbatim} +task esp +\end{verbatim} + +The input for the module is taken from the ESP input block +\begin{verbatim} +esp +end +\end{verbatim} + +\section{Grid specification} +The grid points for which the quantum mechanical electrostatic potential is +evaluated and used in the fitting procedure of the partial atomic charges +all lie outside the van der Waals radius of the atoms and within a cutoff +distance from the atomic centers. The following input parameters determine +the selection of grid points. +\begin{itemize} +\item +The extent of the grid is determined by +\begin{verbatim} + range +\end{verbatim} +where \verb+rcut+ is the maximum distance in $nm$ between a grid point and +any of the atomic centers. When omitted, a default value for \verb+rcut+ of +0.3 $nm$ is used. +\item +The grid spacing is specified by +\begin{verbatim} + spacing +\end{verbatim} +where \verb+spac+ is the grid spacing in $nm$ for the regularly spaced +grid points. If not specified, a default spacing of 0.1 $nm$ is used. +\item +The van der Waals radius of an element can be specified by +\begin{verbatim} + radius +\end{verbatim} +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. +\end{itemize} + +\section{Constraints} +Additional constraints to the partial atomic charges can be imposed during +the fitting procedure. +\begin{itemize} +\item +The net charge of a subset of atoms can be constrained using +\begin{verbatim} + constrain {} +\end{verbatim} +where \verb+charge+ is the net charge of the set of atoms \verb+{iatom}+. +A negative atom number \verb+iatom+ can be used to specify that the +partial charge of that atom is substracted in the sum for the set. +\end{itemize} + +\section{Restraints} +Restraints can be applied to each partial charge using the RESP charge +fitting procedure. +\begin{itemize} +\item +The directive for charge restraining is +\begin{verbatim} + restrain [hfree] (harmonic [] || \ + hyperbolic [ []] \ + [maxiter ] [tolerance ]) +\end{verbatim} +where \verb+hfree+ can be specified to exclude hydrogen atoms from the +restaining procecure. Variable \verb+scale+ is the strength of the +restraint potential, with a default of $0.005 au$ for the harmonic +restraint and a default value of $0.001 au$ for the hyperbolic restraint. +For the hyperbolic restraints the tightness \verb+tight+ can be specified +to change the default value of $0.1 e$. The iteration count that needs to +be carried out for the hyperbolic restraint is determined by the +maximum number of allowed iterations \verb+maxiter+, with a default value +of 25, and the tolerance in the convergence of the partial charges +\verb+toler+, with a default of $0.001 e$. +\end{itemize} diff --git a/doc/user/user.tex b/doc/user/user.tex index f3f1f5499e..ded48a4fa9 100644 --- a/doc/user/user.tex +++ b/doc/user/user.tex @@ -1,4 +1,4 @@ -% $Id: user.tex,v 1.26 1997-07-30 02:04:00 d3g681 Exp $ +% $Id: user.tex,v 1.27 1997-10-07 17:35:54 d3j191 Exp $ \documentstyle[fullpage,12pt,fleqn]{book} \setlength{\parskip}{6pt} @@ -93,6 +93,9 @@ \chapter{Molecular Dynamics} \input{nwargos.tex} +\chapter{Electrostatic Potentials} +\input{esp.tex} + \chapter{Combined Quantum and Molecular Mechanics} \input{qmmm}