boundary condition when using kspace_style

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1

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

2

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.

Will

3

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