As described in email subject, how to build a Polyhedron such as octahedral， hexahedron, etc by lammps? I want to investigate the influence of shape of metals in high temperature sintering process. This question has confused me a period of time. Or maybe I should use another modeling software? Thanks a lot!
you can build polyhedral regions through a union of multiple “region plane” commands and then fill them with atoms through create_atoms.
however, for more complex system building, it is likely more convenient to use external tools like packmol or moltemplate to build initial geometries and then input those through the read_data or read_dump command. since you are interested in metals, you don’t have to worry about topology data (only atom types) and thus the process of getting data from an external tool is not as complex and complicated as for molecular systems.