sponge.function.VelocityGenerator

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class sponge.function.VelocityGenerator(temperature: float = 300, remove_translation: bool = True, seed: int = 0, seed2: int = 0, length_unit: str = None, energy_unit: str = None)[source]

A class to generate velocities for atoms in system according to temperature

Parameters
  • temperature (float) – Temperature

  • remove_translation (bool) – Whether to calculate distance under periodic boundary condition. Default: True

  • seed (int) – Random seed for standard normal. Default: 0

  • seed2 (int) – Random seed2 for standard normal. Default: 0

  • length_unit (str) – Length unit. Default: None

  • energy_unit (str) – energy unit. Default: None

set_temperature(temperature: float)[source]

set temperature.

Parameters

temperature (float) – temperature