Combine multiple pdb files into NMR-style model: Difference between revisions
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(Created page with "An example here assumes that you have 10 pdb files generated by the simulated annealing in CNS, i.e. the files are named model_anneal_1.pdb, model_anneal_2.pdb, ..., model_anneal...") |
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Well, technically it's a bash script but it's formatted as a one-liner. | Well, technically it's a bash script but it's formatted as a one-liner. | ||
'''Notice that if you have a file named output.pdb in the folder, it will be overwritten!''' | |||
echo -n > output.pdb; for i in {1..10}; do printf "MODEL %4d\n" $i >> output.pdb; grep ATOM model_anneal_$i.pdb >> output.pdb; printf "ENDMDL\n" >> output.pdb; done | echo -n > output.pdb; for i in {1..10}; do printf "MODEL %4d\n" $i >> output.pdb; grep ATOM model_anneal_$i.pdb >> output.pdb; printf "ENDMDL\n" >> output.pdb; done | ||
Latest revision as of 20:12, 6 October 2011
An example here assumes that you have 10 pdb files generated by the simulated annealing in CNS, i.e. the files are named model_anneal_1.pdb, model_anneal_2.pdb, ..., model_anneal_10.pdb. Modify accordingly.
Bash one-liner[edit | edit source]
Well, technically it's a bash script but it's formatted as a one-liner.
Notice that if you have a file named output.pdb in the folder, it will be overwritten!
echo -n > output.pdb; for i in {1..10}; do printf "MODEL %4d\n" $i >> output.pdb; grep ATOM model_anneal_$i.pdb >> output.pdb; printf "ENDMDL\n" >> output.pdb; done