velocity_verlet

torch_sim.integrators.md.velocity_verlet(state, dt, model)[source]

Perform one complete velocity Verlet integration step.

This function implements the velocity Verlet algorithm, which provides time-reversible integration of the equations of motion. The integration sequence is: 1. Half momentum update 2. Full position update 3. Force update 4. Half momentum update

Parameters:

  • state (T) – Current system state containing positions, momenta, forces

  • dt (Tensor) – Integration timestep

  • model (ModelInterface) – Neural network model that computes energies and forces

Returns:

Updated state after one complete velocity Verlet step

Return type:

T

Notes

  • Time-reversible and symplectic integrator of second order accuracy

  • Conserves energy in the absence of numerical errors

  • Handles periodic boundary conditions if enabled in state