NoseHooverChainFns

class torch_sim.integrators.md.NoseHooverChainFns(initialize, half_step, update_mass)

Bases: object

Collection of functions for operating on a Nose-Hoover chain.

Variables:

• initialize (Callable) – Function to initialize the chain state

• half_step (Callable) – Function to perform half-step integration of chain

• update_mass (Callable) – Function to update the chain masses

Parameters:

• initialize (Callable)

• half_step (Callable)

• update_mass (Callable)