Optimization

The function optimize() in Batoms object is used to optimize the geometry of a molecule.

The optimization method is based on pybel using localopt:

Here is a example:

>>> from ase.build import molecule
>>> from batoms import Batoms
>>> c2h6so = molecule("C2H6SO")
>>> c2h6so = Batoms(label = "c2h6so", from_ase = c2h6so)
>>> c2h6so.optimize(forcefield='mmff94', steps=500)