Improve generate_samples function

To provide a bit more flexibility I'd suggest to change the generate_samples function here: https://github.com/wiederm/endstate_correction/blob/cba70d4df35ef7c75e29723d8707a9068bbbe313/endstate_correction/equ.py#L83 to something like:

reporter = DCDReporter('test.dcd', 10)
generate_samples(sim, 100, reporter)

def generate_samples(
    sim: Simulation,
    total_number_of_steps: int = 1_000,
    reporters: list = [],
)->None:
    """generate samples using a defined system"""

    if reporters:
        for r in reporters:
            sim.reporters.append(r)

    sim.step(total_number_of_steps)

wiederm / endstate_correction

Improve generate_samples function #52