meld.system.restraints.YZCartesianRestraint

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

Bases: NonSelectableRestraint

Cartesian restraint on yz coordinates only

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

Initialize a YZCartesianRestraint

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 – equilibrium x-coordinate, in nm

• y (Quantity) – equilibrium y-coordinate, in nm

• delta (Quantity) – energy is zero within delta, in nm

• force_const (Quantity) – force constant in \(kJ/mol/nm^2\)

Methods

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

Initialize a YZCartesianRestraint