pyqmmm.qm.residue_numerator

Allows you to change the starting residue of a PDB file.

Module Contents

Functions

renumber(pdb_name, offset)	Creates a new PDB with shifted residue numbers.
residue_numerator()

pyqmmm.qm.residue_numerator.renumber(pdb_name, offset)

Creates a new PDB with shifted residue numbers.

Useful when the first residue in the PDB does not match the gene. For example, if the PDB starts at residue 7 and you created an AMBER PDB, AMBER will renumber such that it now starts at 1.

Parameters:

• pdb_name (str) – The name of the PDB that you would like to renumber.

• offset (str) – By how many residues the first residue should be changed.

pyqmmm.qm.residue_numerator.residue_numerator()