NoseHooverChain

class torch_sim.integrators.md.NoseHooverChain(positions, momenta, masses, tau, kinetic_energy, degrees_of_freedom)

Bases: object

State information for a Nose-Hoover chain thermostat.

The Nose-Hoover chain is a deterministic thermostat that maintains constant temperature by coupling the system to a chain of thermostats. Each thermostat in the chain has its own positions, momenta, and masses.

Variables:

• positions (Tensor) – Positions of the chain thermostats. Shape: [chain_length]

• momenta (Tensor) – Momenta of the chain thermostats. Shape: [chain_length]

• masses (Tensor) – Masses of the chain thermostats. Shape: [chain_length]

• tau (Tensor) – Thermostat relaxation time. Longer values give better stability but worse temperature control. Shape: scalar

• kinetic_energy (Tensor) – Current kinetic energy of the coupled system. Shape: scalar

• degrees_of_freedom (int) – Number of degrees of freedom in the coupled system

Parameters:

• positions (Tensor)

• momenta (Tensor)

• masses (Tensor)

• tau (Tensor)

• kinetic_energy (Tensor)

• degrees_of_freedom (int)