lj+buckingham

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1

Dear All users

I want to use lj+buckingham potentials for interaction between atoms in a crystal,

My simulation box include calcite crystal, Is it possible in Lampps?

2

IF (you_can_read_the_manual == .true.) {

while(potential_in_manual_page) {

if (potential_in_manual_page == LJ) LJ_flag = 1;

if (potential_in_manual_page == BUCK) BUCK_flag = 1;
}

if (LJ_flag*BUCK_flag == 1) cout << “Yes you can use Lammps to model your system”;

}

3

Dear Carlos

Thank you for your reply,

I read the manual and your reply, But I didn’t get it,

Can I write these commands in my input file and then How can I set the coeff for that pair style?

4

My previous answer was just another way to say “read the manual”. if you find LJ and BUCK listed in the potentials page (they both are implemented and can be combined with hybrid/overlay) then you can model your system using Lammps. I don’t work for others for free and you seem to be the kind who will always ask first before trying. My suggestion is, put together a script that at least shows you have tried hard to make things work. Then, if you get lucky someone will reply.

Carlos