tersoff potential

Thanks for your reply.
I think my example is right. 1=C, 2=O, 3=H, * 3 including 1 3 ,2 3 and 3 3.
but there is also a question.why LAMMPS still ask me to add the bond_style and angle_style of CNT.
Jack zhuang

Dear lammps-users
I want to simulation CNT in water.and I want to use tersoff potential in C-C interaction,and LJ potential in C-C interaction.LB mixing rule with C-H and C-O。
My example:

pair_style hybrid/overlay lj/charmm/coul/long 8.0 9.0 9.0 tersoff
pair_coeff * * tersoff C.tersoff C NULL NULL
pair_coeff 1 2 lj/charmm/coul/long 0.0747 3.19
pair_coeff 2 2 lj/charmm/coul/long 0.015535 3.166
pair_coeff * 3 lj/charmm/coul/long 0.0000 0.0000

Is my writing right?

No, it is wrong. Assume 1=C, 2=H, 3=O, you are missing C-O with the above pair_coeffs.

and after C.tersoff ,why we should write NULL NULL?

This is explained in Tersoff’s doc page.

Ray

Thanks for your reply.
I think my example is right. 1=C, 2=O, 3=H, * 3 including 1 3 ,2 3 and 3 3.

I am sorry, you are right.

but there is also a question.why LAMMPS still ask me to add the bond_style and angle_style of CNT.

This is a separate question that warrants a new thread with an appropriate subject.

Ray