diff --git a/doc/user/analysis.tex b/doc/user/analysis.tex index aebbcff303..054594af8d 100644 --- a/doc/user/analysis.tex +++ b/doc/user/analysis.tex @@ -59,7 +59,8 @@ coordinates are read from a \nwchem\ restart file by the directive, reference \end{verbatim} -where {\rm filename} is the name of an existing restart file. +where {\rm filename} is the name of an existing restart file. This +input is required. \section{Selection} @@ -89,7 +90,8 @@ select 20 80 _N _CA _C \section{File specification} -To specify the file to be analyzed +To specify the file to be analyzed when the analysis module is +invoked through a task directive \begin{verbatim} file [ ] @@ -127,6 +129,9 @@ rmsdev \section{Trajectory format conversion} +The command in this section only apply when the analysis module is +invoked though a task directive. +\par To copy frames from specified files, \begin{verbatim} @@ -173,13 +178,16 @@ from partial charges generated by the ESP module is generated by the command \begin{verbatim} -espgrid [ spacing ] \\ +espgrid [ ] \\ + [ spacing ] \\ [ range ] \end{verbatim} The input is taken from the charges file generated by the ESP module. The resulting plt formatted file can be graphically analyzed witht the -gOpenMol program. +gOpenMol program. The parameters chgset, spac and rcut specify the +charge set to be used, and the spacing and extent of the charge grid +evaluated. The name of the charges file can be specified with