tersoff potential

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1

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

Looking forwarding your reply. Thanks.
Jack zhuang

2

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

3

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 you want hybrid not hybrid/overlay as pair style.