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.