md.integrators.NPTVelocityVerlet

class md.integrators.NPTVelocityVerlet(*args: Any, **kwargs: Any)[source]

Verlet integrator for constant pressure dynamics (NPT). Since barostats modify the position update, a routine defined in the respectve barostat class is called every main step.

Parameters:

  • time_step (float) – Integration time step in femto seconds.

  • barostat (schnetpack.md.simulation_hooks.BarostatHook) – Barostat used for constant pressure dynamics.