pyqmmm.qm.bond_valence

Calculates the bond valence for coordinating atoms across a reaction

Module Contents

Functions

format_plot(→ None)	General plotting parameters for the Kulik Lab.
calculate_bond_valence(atom_pairs, threads)
plot_bond_valence()

Attributes

atom_pairs

pyqmmm.qm.bond_valence.format_plot() → None

General plotting parameters for the Kulik Lab.

pyqmmm.qm.bond_valence.calculate_bond_valence(atom_pairs, threads)

pyqmmm.qm.bond_valence.plot_bond_valence()

pyqmmm.qm.bond_valence.atom_pairs = [(145, 146), (65, 145), (66, 145), (12, 145), (32, 145), (145, 149)]