> csplit -b "%03d.pdb" test.pdbqt /^MODEL/ {0} > somelog.log
>
man csplit:
csplit -f blabla -b "%03d.pdb" test.pdbqt /^MODEL/ {1}
But you want only the first frame anyway, so no real use for csplit...
sed /^ENDMDL/q my_docking.pdb | grep -v "^ROOT\|^ENDROOT\|^TORSDOF
> 0\|^MODEL\|^REMARK" | sed -e 's/^ENDMDL/TER/g' > firstmodel.pdb
>
sed -e '/^ENDMDL/{s/^.*/TER/;q;}' -e '/^\(ROOT\|ENDROOT\|TORSDOF
0\|MODEL\|REMARK\)/d' my_docking.pdb > firstmodel.pdb
... shorter and one process running in stead of 3.
Cheers,
Tsjerk
--
Tsjerk A. Wassenaar, Ph.D.
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