comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Documentation updates in analysis and md sections

Browse source
This commit is contained in:
Tjerk Straatsma 2000-04-28 18:06:23 +00:00
parent 965bab0aec
commit a8457f0675
3 changed files with 28 additions and 8 deletions
Download patch file Download diff file Expand all files Collapse all files

4
doc/user/analysis.tex
View file

@ -207,14 +207,14 @@ To copy the selected frames from the specified trejctory file(s),
onto a new file, use
\begin{verbatim}
copy <string filename>
copy [solute] <string filename>
\end{verbatim}
To superimpose the selected atoms for each specified frame to the
reference coordinates before copying onto a new file, use
\begin{verbatim}
super <string filename>
super [solute] <string filename>
\end{verbatim}
The format of the new file is determined from the extension, which

28
doc/user/nwmd.tex
View file

@ -1180,7 +1180,16 @@ to be overwritten.
record coord <integer nfcoor>
\end{verbatim}
specifies the frequency \verb+<nfcoor>+ in molecular dynamics steps
of writing solvent coordinates to the trajectory file.
of writing coordinates to the trajectory file.
The default is not to record.
\item
\begin{verbatim}
record coord <integer nfwcoo>
\end{verbatim}
specifies the frequency \verb+<nfcoor>+ in molecular dynamics steps
of writing solvent coordinates to the trajectory file. This keyword
takes precedent over \verb+nfcoor+.
The default is not to record.
\item
@ -1188,7 +1197,8 @@ The default is not to record.
record scoor <integer nfscoo>
\end{verbatim}
specifies the frequency \verb+<nfscoo>+ in molecular dynamics steps
of writing solute coordinates to the trajectory file.
of writing solute coordinates to the trajectory file. This keyword
takes precedent over \verb+nfcoor+.
The default is not to record.
\item
@ -1196,7 +1206,16 @@ The default is not to record.
record veloc <integer nfvelo>
\end{verbatim}
specifies the frequency \verb+<nfvelo>+ in molecular dynamics steps
of writing solvent velocitiesto the trajectory file.
of writing velocitiesto the trajectory file.
The default is not to record.
\item
\begin{verbatim}
record veloc <integer nfwvel>
\end{verbatim}
specifies the frequency \verb+<nfvelo>+ in molecular dynamics steps
of writing solvent velocitiesto the trajectory file. This keyword
takes precedent over \verb+nfvelo+.
The default is not to record.
\item
@ -1204,7 +1223,8 @@ The default is not to record.
record svelo <integer nfsvel>
\end{verbatim}
specifies the frequency \verb+<nfsvel>+ in molecular dynamics steps
of writing solute velocities to the trajectory file.
of writing solute velocities to the trajectory file. This keyword
takes precedent over \verb+nfvelo+.
The default is not to record.
\item

4
doc/user/user.tex
View file

@ -1,7 +1,7 @@
% $Id: user.tex,v 1.44 2000-04-27 15:31:56 d3j191 Exp $
% $Id: user.tex,v 1.45 2000-04-28 18:06:23 d3j191 Exp $
%\documentstyle[dvilj,ge,12pt,fleqn]{book}
\documentclass[12pt,fleqn]{book}
\documentclass[10pt,fleqn]{book}
\usepackage{html}
\usepackage{fullpage}
\newif\ifpdf