md.integrators.NPTRingPolymer

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

Ring polymer integrator for constant pressure dynamics (NPT). Here, the barostat modifies the main and the half steps.

Parameters:

  • time_step (float) – Time step in femto seconds.

  • n_beads (int) – Number of beads in the ring polymer.

  • temperature (float) – Ring polymer temperature in Kelvin.

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