Confliste

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Revision as of 12:46, 28 January 2010 by 10.0.7.14 (talk)
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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-OPLS-AA") {

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

}