Conformer#
- class autode.conformers.conformer.Conformer(name: str = 'conf', atoms: Atoms | None = None, solvent_name: str | None = None, charge: int = 0, mult: int = 1, dist_consts: dict | None = None, species: Species | None = None)#
- __init__(name: str = 'conf', atoms: Atoms | None = None, solvent_name: str | None = None, charge: int = 0, mult: int = 1, dist_consts: dict | None = None, species: Species | None = None)#
Construct a conformer either using the standard species constructor, or from a species directly.
- property atoms: Atoms | None#
Atoms of this conformer are built from the parent atoms and the coordinates that are unique to this conformer.
- property coordinates: Coordinates | None#
Coordinates of this conformer
- optimise(method: Method | None = None, reset_graph: bool = False, calc: Calculation | None = None, keywords: Keywords | None = None, n_cores: int | None = None)#
Optimise the geometry of this conformer using a method. Will use low_opt keywords if no keywords are given.
- Parameters:
reset_graph (bool)
calc (autode.calculation.Calculation)
keywords (autode.wrappers.keywords.Keywords)
n_cores (int | None) – If None then defaults to Config.n_cores
- single_point(method: Method, keywords: Keywords | None = None, n_cores: int | None = None)#
Calculate a single point and default to a low level single point method
- Parameters:
keywords (autode.wrappers.keywords.Keywords)
n_cores (int | None) – If None then defaults to Config.n_cores