meld.system.restraints.CartesianRestraint

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

Bases: NonSelectableRestraint

Cartesian restraint on xyz coordinates

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

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