xyz2pdb

Module Contents

Functions

xyz2pdb_traj(→ None)

Converts an XYZ trajectory file into a valid PDB trajectory file using a PDB template.

Attributes

xyz_traj

xyz2pdb.xyz2pdb_traj(xyz_name, pdb_name, pdb_template) → None

Converts an XYZ trajectory file into a valid PDB trajectory file using a PDB template.

Notes: - Assumes XYZ format: first line = number of atoms, second line = title, followed by atomic coordinates. - Uses a template PDB for residue information. - Assumes all frames in the XYZ file have the same number of atoms as the PDB template. - Adds MODEL and ENDMDL records for PDB trajectory compatibility.

xyz2pdb.xyz_traj