runDpf.sh

#!/bin/bash

for ligand in ../../ligantes/pdbqt/*.pdbqt; do
        ligandRen=`echo $ligand | cut -d'/' -f5 | cut -d'.' -f1`
        ../../comand/prepare_dpf4.py -l ../../ligantes/pdbqt/${ligandRen}.pdbqt -r NBH_rest2_clu01_top_protein_rigid.pdbqt -p move=../../ligantes/pdbqt/${ligandRen}.pdbqt -p flexres=NBH_rest2_clu01_top_protein_flex.pdbqt -p set_ga=lga -p ga_num_evals=10000000 -p ga_pop_size=300 -p ga_run=100 -o NBH_clu01_${ligandRen}_protein_rigid.dpf
        sed '/outlev/i parameter_file ../../comand/AD4.1_bound.dat' NBH_clu01_${ligandRen}_protein_rigid.dpf > ${arqDpfRen}.tmp
        sed 's/#/ #/g' ${arqDpfRen}.tmp > NBH_clu01_${ligandRen}_protein_rigid.dpf
        rm ${arqDpfRen}.tmp
done