boundary condition when using kspace_style

Dear Lammps experts,

I am going to m model a nantube ceramic structure with lammps. So, the coloumbic interaction must be considered by using kspace_style. However, this command can only be applied in periodic boundary conditions. So, how can I model a nanotube in 3d periodic boundary condition?!

I was thinking to increase the size of the boxes several times larger than the section area of the nanotube. but it didnot worke!

any help is appreciated

It should be as simple as building the molecule you want in LAMMPS data format and then reading the model in. As far as I know, kspace_style doesn’t require you to do anything special for it to work. Make sure your system is charge neutral, however. Having a charge with long-range interactions is problematic.


thank you will. Actually, I just did not use kspace command and instead applied cut off to the pair style.