endstate_correction.equ.calculate_u_kn

endstate_correction.equ.calculate_u_kn(trajs: list, sim: Simulation, every_nth_frame: int = 10) → ndarray

Calculate the u_kn matrix to be used by the mbar estimator

Args:

trajs (list): list of trajectories sim (Simulation): simulation object every_nth_frame (int, optional): prune the samples further by taking only every nth sample. Defaults to 2.

Returns:

np.ndarray: u_kn matrix