tuypoa/unitcell4qe

best way to fit a molecular structure in unit cell for first run on Quantum Espresso

UnitCell4qe

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)