Script to check Single layer graphene deformation in x direction

Dear lammps users ,

Attached is my script for deformation of single layer graphene inside a simulation box.The main point which i want to see here is fracture of graphene .I have remapped the coordinate in x to group it inside a deformation box .I have used COMPASS force field for my simulation .I have also taken a fairly large time for the simulation but the graphene appears like a rubber band it continues to stretch without showing fracture .Can anyone please tell me what i am missing in my script.I will be highly grateful to you .


SLG.txt (572 Bytes)