diff --git a/doc/user/analysis.tex b/doc/user/analysis.tex index 95395c1561..16e0e07cd7 100644 --- a/doc/user/analysis.tex +++ b/doc/user/analysis.tex @@ -59,32 +59,6 @@ reference where {\rm filename} is the name of an existing restart file. This input directive is required. -\section{Selection} - -Analyses can be applied to a selection of solute atoms. The selection -is determined by - -\begin{verbatim} -select [ [ ]] [ { } ] -\end{verbatim} - -where {\rm isgm} is the first segment number, {\rm jsgm} is the last -segment number in the selection, and {\rm \{atom\}} is the set of atom -names selected from the specified residues. By default all solute -atoms are selected. -\par -For example, all protein backbone atoms are selected by - -\begin{verbatim} -select _N _CA _C -\end{verbatim} - -To select the backbone atoms in residues 20 to 80 only, use - -\begin{verbatim} -select 20 80 _N _CA _C -\end{verbatim} - \section{File specification} The trajectory file(s) to be analyzed are specified with @@ -131,7 +105,36 @@ the specified trajectory files, use frames 200 400 10 \end{verbatim} -\section{Root mean square deviation} +\section{Selection} + +Analyses can be applied to a selection of solute atoms. The selection +is determined by + +\begin{verbatim} +select [ [ ]] [ { } ] +\end{verbatim} + +where {\rm isgm} is the first segment number, {\rm jsgm} is the last +segment number in the selection, and {\rm \{atom\}} is the set of atom +names selected from the specified residues. By default all solute +atoms are selected. +\par +For example, all protein backbone atoms are selected by + +\begin{verbatim} +select _N _CA _C +\end{verbatim} + +To select the backbone atoms in residues 20 to 80 only, use + +\begin{verbatim} +select 20 80 _N _CA _C +\end{verbatim} + +This selection is reset to apply to all atoms after each file +directive. + +\section{Coordinate analysis} To analyze the root mean square deviation from the specified reference coordinates: @@ -140,6 +143,35 @@ coordinates: rmsd \end{verbatim} +To define a bond: + +\begin{verbatim} +bond +\end{verbatim} + +To define an angle: + +\begin{verbatim} +angle +\end{verbatim} + +To define a torsion: + +\begin{verbatim} +torsion \ + +\end{verbatim} + +To perform the coordinate analysis: + +\begin{verbatim} +scan +\end{verbatim} + +which will create, depending on the specified analysis options +files filename.rms and filename.ana. After the scan directive +previously defined coordinate analysis options are all reset. + \section{Essential dynamics analysis} Essential dynamics analysis is performed by @@ -189,18 +221,16 @@ The format of the new file is determined from the extension, which can be one of \begin{tabular}{rl} -arc & \discover\ archive file\\ +trj & \nwchem\ trajectory file\\ +frm & \ecce\ frames file\\ amb & \amber\ formatted trajectory file\\ bam & \amber\ unformatted trajectory file\\ -mwm & \ecce\ mwm file\\ -xyz & \ecce\ xyz file\\ -eci & \ecce\ eci file\\ -frm & \ecce\ frm file\\ +arc & \discover\ archive file\\ \end{tabular} If no extension is specified, a {\rm trj} formatted file will be written. -A special tag can be added to {\rm frm} formated files using +A special tag can be added to {\rm frm} formatted files using \begin{verbatim} label [ ] \\