mdpy.minimizer.ConjugateGradientMinimizer

class mdpy.minimizer.ConjugateGradientMinimizer(theta=0.001, force_tol=0.01, max_sub_iterations=10, output_unit=<Unit object: 1.66e-21 m^2*kg/s^2>, output_unit_label='kj/mol', is_verbose=False, log_freq=5)

__init__(theta=0.001, force_tol=0.01, max_sub_iterations=10, output_unit=<Unit object: 1.66e-21 m^2*kg/s^2>, output_unit_label='kj/mol', is_verbose=False, log_freq=5) → None

Methods

__init__([theta, force_tol, ...])
minimize(ensemble[, energy_tolerance, ...])