md.initial_conditions.Initializer

class md.initial_conditions.Initializer(temperature: float | List[float], remove_center_of_mass: bool = True, remove_translation: bool = True, remove_rotation: bool = False, wrap_positions: bool = False)[source]

Basic initializer class template. Initializes the systems momenta to correspond to a certain temperature.

Parameters:

  • temperature (float) – Target initialization temperature in Kelvin.

  • remove_translation (bool) – Remove the translational components of the momenta after initialization. Will stop molecular drift for NVE simulations and NVT simulations with deterministic thermostat (default=False).

  • remove_rotation (bool) – Remove the rotational components of the momenta after initialization. Will reduce molecular rotation for NVE simulations and NVT simulations with deterministic thermostat (default=False).

  • wrap_positions (bool) – Wrap atom positions back to box when using periodic boundary conditions.