Confliste

From Wiki
Jump to navigation Jump to search

go back to Main Page, Computational Resources, Scripts, Macromodel_to_gaussian


This is an AWK script, to get the number of conformer and energy of a Macromodel conformation search


#!/bin/awk -f

BEGIN{

}

{n = 0

if ($1 ~ /i_mmod_Conformation/) {

                getline
                getline
                getline
                getline
                getline
                getline
                getline
                getline
                n= $1
                getline
                {
                 if($1 != 1){
                           print $1,n
                             }
                {
                                       }

}