meld.system.scalers.GeometricScaler

class meld.system.scalers.GeometricScaler(alpha_min, alpha_max, strength_at_alpha_min=1.0, strength_at_alpha_max=0.001)[source]

Bases: RestraintScaler

Scale restraints geometrically

__init__(alpha_min, alpha_max, strength_at_alpha_min=1.0, strength_at_alpha_max=0.001)[source]

Initialize a GeometricScaler

Parameters

  • alpha_min (float) – minimum alpha value

  • alpha_max (float) – maximum alpha value

  • strength_at_alpha_min (float) – strength when alpha <= alpha_min

  • strength_at_alpha_max (float) – strength when alpha >= alpha_max

Methods

__init__(alpha_min, alpha_max[, ...])

Initialize a GeometricScaler