md.simulation_hooks.BarostatHook

class md.simulation_hooks.BarostatHook(*args: Any, **kwargs: Any)[source]

Basic barostat hook for simulator class. This class is initialized based on the simulator and system specifications during the first MD step. Barostats are applied before and after each MD step. In addition, they modify the update of positions and cells, which is why they have to be used with modified integrators.

Parameters:

  • target_pressure (float) – Target pressure of the system (in bar).

  • temperature_bath (float) – Target temperature applied to the cell fluctuations (in K).

  • time_constant (float) – Time constant used for thermostatting if available (in fs).