nvt_nose_hoover_step¶
- torch_sim.integrators.nvt.nvt_nose_hoover_step(state, model, *, dt, kT)[source]¶
Perform one complete Nose-Hoover chain integration step.
This function performs one integration step for an NVT system using a Nose-Hoover chain thermostat. The integration scheme is time-reversible and conserves an extended energy quantity. If the center of mass motion is removed initially, it remains removed throughout the simulation, so the degrees of freedom decreases by 3.
- Parameters:
state (NVTNoseHooverState) – Current system state containing positions, momenta, forces, and chain
model (ModelInterface) – Neural network model that computes energies and forces
dt (Tensor) – Integration timestep
kT (Tensor) – Target temperature in energy units
- Returns:
Updated state after one complete Nose-Hoover step
- Return type:
Notes
Integration sequence: 1. Update chain masses based on target temperature 2. First half-step of chain evolution 3. Full velocity Verlet step 4. Update chain kinetic energy 5. Second half-step of chain evolution