[lammps-users] Error in Bond-definition

Hi Axel,

Thanks for your reply.
So, while using Tersoff potential, I only need to define the coefficients for this potential for the element type in my structure and the atomic-coordinates?? If that is the case, then how do I make sure that there is a bonding between a particular group of atoms in my structure and at the same time a second group of atoms are not bonded in the same structure??

Thank you,
Ashutosh

Hi Axel,

Thanks for your reply.
So, while using Tersoff potential, I only need to define the coefficients for this potential for the element type in my structure and the atomic-coordinates?? If that is the case, then how do I make sure that there is a bonding between a particular group of atoms in my structure and at the same time a second group of atoms are not bonded in the same structure??

you cannot and you should not.

with a tersoff potential the strength of bonding
is determined dynamically, same as in reality.

axel

Thanks Axel. It makes a lot of sense now.

-Ashutosh