NPT dynamics with fix lattice vectors

[Asif-Iqbal-Bhatti]

Hello,

I would like to know if there is an NPT method available for equilibrating a box that contains a surface with adatom diffusion along the XY axis and keeping the Z axis frozen. Similar to LAMMPS, we can fix the z-axis, as there is no PBC there, but in the XY direction. So using NPT we can equilibrate the supercell with MLIP, and then using NVT we can study the dynamics of ions during the production stage.

I hope my question is clear. For adsorption, usually we have a large vacuum along the one axis. To study the adsorption on the surface, we need to freeze one axis and allow the dynamics along the other axis and atoms.

Regards,
AI