AugerNeutralizationHook

Included in QATK.Dynamics

class AugerNeutralizationHook(neutralization_distance)

Hook function that releases a constraint on the molecule when it approaches the surface to model Auger neutralization. Above the neutralization distance, the relative positions of the atoms in the molecule are kept fixed. The molecule only moves as a whole. Below the neutralization distance, the constraints are removed and the atoms can move freely. This hook is designed to be used as a post-step hook in surface-process molecular dynamics simulations.

Parameters:

neutralization_distance (PhysicalQuantity of units length) – The distance below which the constraints are removed.

callInterval()

Returns:

The call interval of this hook function.

Return type:

int

uniqueString()

Return a unique string representing the state of the object.