Confliste

From Wiki
Revision as of 08:43, 30 September 2009 by 10.0.7.14 (talk)
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


  1. !/bin/awk -f

BEGIN{ }

{n = 0 if ($1 == "i_mmod_Conformation-OPLS-AA") {

                getline
                getline
                getline
                getline
                getline
                getline
                getline
                getline
                n= $1
                getline
                print $1,n
                         }

}