meld.system.restraints.CartesianRestraint

class meld.system.restraints.CartesianRestraint(system, scaler, ramp, atom_index, x, y, z, delta, force_const)[source]

Bases: meld.system.restraints.NonSelectableRestraint

Cartesian restraint on xyz coordinates

__init__(system, scaler, ramp, atom_index, x, y, z, delta, force_const)[source]

Initialize a CartesianRestraint

Parameters
  • system (ISystem) – the system this restraint belongs to

  • scaler (Optional[RestraintScaler]) – scale the force with alpha

  • ramp (Optional[TimeRamp]) – scale the force over time

  • atom_index (AtomIndex) – the atom to restrain

  • x (Quantity) – equilibrium x-coordinate

  • y (Quantity) – equilibrium y-coordinate

  • z (Quantity) – equilibrium z-coordinate

  • delta (Quantity) – energy is zero within delta

  • force_const (Quantity) – force constant

Methods

__init__(system, scaler, ramp, atom_index, ...)

Initialize a CartesianRestraint