If there any open source (program) to plot the Nanopartciles and attach ligands. From such structure I would like to calculate the DFT?

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Aadhityan Arivazhagan

You may try with maestro (schrodinger) or some basic tool like avagadro, gaussview etc.

Also, it depends upon....which program you want to calculate for DFT...like LAMMPS, VASP etc.

Qianchen Wang

You can use VESTA. http://jp-minerals.org/vesta/en/download.html

Hadi Jabbar Alagealy

The best softwares of DFT are Quantum Espresso ,Siesta,LAMMPS, VASP

The best software of DFT are Quantum Espresso ,Siesta,LAMMPS, VASP

Shaimaa Abdalbaqi

Thanks for you all.