best way to fit a molecular structure in unit cell for first run on Quantum Espresso
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This script create a unit cell and put inside a molecular complex extracted directly from Molegro (.PDB file)
[HOW TO EXECUTE] $ java -jar UnitCell4qe.jar /home/tuy/Desktop/DrugDesign/PDBFiles/ Arg0 = PDB's Files path
[Expected files in your system]
└── DrugDesign/
└── PDBFiles/
└── file1.pdb
└── file2.pdb
└── file3.pdb
*PDB files written by MVD (molegro virtual docker)