I want to find the pull out of functionalized graphene filled with polymer. In order to achieve the final objective. I have started simulation with single graphene at 0.01 K to with non periodic boundary conditions in pulling direction. I am using ReaxFF force field. I need some suggestions
1st Method: I will select a few atoms at corners of graphene and assign a group say movingatoms. I will displace it a certain distance and freeze this group using setforce command available in LAMMPS, and run NVE time integration and repeat again and again. But in this case there are chances of breaking of graphene.
2nd Method: I will select all atoms of graphene and displace it a few distance. Then , select few atoms at corner of graphene and assigned group and apply setforce 0 0 0 on atoms belong to this group. Then, run NVE to calculate energy on all atoms. And repeat again from starting.
Which one should I prefer as later on I have functionalized graphene?
Thanks and Best Regards,