Change pair style

Thank you! Steve.

yes. you can change the pair style in-between successive runs.

However, if you equilibrate with one pair style (Tersoff ) and use that equilibrated system with Reax, it will be highly improbable that the Reax system will be equilibrated. You will have to re-equilibrate the system using the Reax pair style.

Jim

Dear Jim
Thank you for your advice. I will. I think modify_pair is the right command to change pair style?

Thank you

Rajesh

yes. you can change the pair style in-between successive runs.

The change the pair style response you received about changing pair styles was from Steve. I will defer to him as he has vastly more experience with LAMMPS than I.

My only intent was to make sure you were aware of potential consequences of changing pair-styles (or force fields).

Jim

Ok, thanks. Let’s wait for Steve to answer.

No – just re-define pair_style and pair_coeff commands.

Ray

ok. Thank Dr. Ray.