LAMMPS

LAMMPS Input File Generation: atomaton.write_lammps_files

atomaton.write_lammps_files.get_lammps_box_parameters(cell_lengths, cell_angles, degrees=True)

atomaton.write_lammps_files.get_masses()

atomaton.write_lammps_files.write_lammps_data_file(filename, atoms, ff_atom_types, atom_type_params, mol_ids, cell_lengths, cell_angles, all_bonds, all_bond_types, bond_type_params, all_angles, all_angle_types, angle_type_params, all_dihedrals, all_dihedral_types, all_impropers, all_improper_types, degrees=True)