Скачать или смотреть Boundary Condition Change in LAMMPS

The "change_box" command in LAMMPS allows users to modify the simulation box dimensions, shape, and boundary conditions during a simulation, which is not possible using the "boundary" command once the box is defined. This command supports changing box sizes by specifying final coordinates, scaling factors, or volume adjustments, and it can update boundary conditions (such as periodic, fixed, or shrink-wrapped) for each dimension individually. Additionally, it has a "remap" option to adjust atom coordinates relative to the new box shape, and it is typically used after reading a restart file if boundary conditions need to be changed mid-simulation. This flexibility is crucial for simulations requiring dynamic box modifications or boundary condition changes without restarting the simulation entirely.
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