pyqmmm.qm.replace_pdb

Module Contents

Functions

read_info(info_file_path)
read_xyz_last_frame(xyz_file_path)
replace_coordinates_in_pdb(pdb_file_path, ...)

Attributes

pdb_file_path

pyqmmm.qm.replace_pdb.read_info(info_file_path)

pyqmmm.qm.replace_pdb.read_xyz_last_frame(xyz_file_path)

pyqmmm.qm.replace_pdb.replace_coordinates_in_pdb(pdb_file_path, xyz_file_path, info_file_path, output_file_path)

pyqmmm.qm.replace_pdb.pdb_file_path = 'input.pdb'