About output file for MD simualtion

[Asif-Iqbal-Bhatti]

Dear Romain,

I find your code useful for creating grain boundaries for pure and complex materials. Is there a way to read POSCAR/LAMMPS unitcell file (VASP DFT or LAMMPS) and create a model for grain boundaries with different orientations in a supercell (different sigma, rotation axis, and planes), and then using LAMMPS, we can run with LAMMPS at larger scales.

Regards,
Asif

[rquey]

I don't know LAMMPS (or MD in general) well. Could you specify what would be the input and desired output?