Hello lammps users,
I need to simulate the interaction (physisorption) between H2 molecule and CNTs. I model C-C/C-H/H-H interactions with AIREBO potential.
The problem resides when I try to keep close the H atoms to form the H2 molecule. I know that this force cannot be well modeled with a classical force. I overcame
that problem by using the “rigid” command for each pair of H atom.
Is that method good ?
Any suggestions is highly appreciate.
Thank in advance