Ashutosh Verma

Remove subdirectories with the same name from different directories at the same level

find */ -maxdepth 2 -type d -name my_files -exec rm -r {} +

The folder name "my_files" be deleted from each directory. Please adjust "*/" and folder name "my_files" accordingly.

Run the same command in different directories at the same level

ls -d */*/ | xargs -I {} bash -c "cd '{}' && gmx trjconv -f *.trr -o dump.tpr.xtc"

The command "gmx trjconv -f *.trr -o dump.tpr.xtc" be executed for each directory. Please adjust "*/*/" and command "gmx trjconv -f *.trr -o dump.tpr.xtc" accordingly.

Run fftool

fftool -b Lx,Ly,Lz -l -a -p xyz 1 hBN_A.xyz 1 hBN_B.xyz 1 hBN_A.xyz 1 hBN_B.xyz 800 tip4p.xyz

Replace string from a file using bash

sed -i '' 's/seed 20/seed 30/' init_config.inp

Replace string and running packmol from a file using bash

sed -E 's/[[:space:]]*seed[[:space:]]+[0-9]+/ seed 30/' init_config.inp > temp.inp && packmol < temp.inp && rm temp.inp

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