Dear LAMMPS Community,

I am trying to simulate metal oxide nanotubes with infinite length in z dimension, however I have problem with defining the size of the box in z dimension. If I use the dimensions of the structure to define z, I get some tubes folded on itself, since in the minimization stage the positions of the atoms are adjusted. Is there a command in LAMMPS that allows the simulation box to automatically adjust for an infinite periodic condition in z dimension?



your description and question do not make a lot of sense and thus such a feature would not exist.

if your input is correct, then the atoms across the periodic boundaries in z would attract each other and then there is no way they would fold back.
thus either your system cell size is not correct or your interactions are not correctly modeled or your input geometry and topology are not correctly set up.

can you provide a small (just a few 100s of atoms) example that demonstrates the issue?