IMLCV.base.Observable#

Module Contents#

Classes#

ThermoLIB

class to convert data and CVs to different thermodynamic/ kinetic
class IMLCV.base.Observable.ThermoLIB(rounds: IMLCV.base.rounds.Rounds, rnd=None)[source]#

class to convert data and CVs to different thermodynamic/ kinetic observables.

time_per_bin[source]#
fes_nd_thermolib(plot=True, n=None, start_r=0, update_bounding_box=False, samples_per_bin=500)[source]#
new_metric(plot=False, r=None)[source]#
_FES_mg(cvs: list[IMLCV.base.CV.CV], bounding_box, samples_per_bin=500, n=None)[source]#
fes_bias(plot=True, max_bias=None, fs=None, choice='gridbias', n=None, start_r=0, rbf_kernel='thin_plate_spline', rbf_degree=None, smoothing_threshold=5 * kjmol, samples_per_bin=500, **plot_kwargs)[source]#