Python Interface

class ndsimulator.engines.MD(dt: float = 0.5, gamma: float = 0.005, integrate: str = 'langevin', rescale_freq: Optional[int] = None, run: Optional[ndsimulator.data.AllData] = None)

Parameters

• dt (float, optional) – timestep. Defaults to 0.5.

• gamma (float, optional) – gamma for langevin dynamics. Defaults to 0.005.

• integrate (str, optional) – integration method, langevin, 2nd-langevin, nve, and rescale. Defaults to “langevin”.

• rescale_freq (Optional[int], optional) – _description_. Defaults to None.

• run (AllData, optional) – AllD. Defaults to None.