meld.system.restraints.TorsionRestraint

class meld.system.restraints.TorsionRestraint(system, scaler, ramp, atom1, atom2, atom3, atom4, phi, delta_phi, k)

Bases: SelectableRestraint

A Torsion restraint between four atoms

__init__(system, scaler, ramp, atom1, atom2, atom3, atom4, phi, delta_phi, k)

Initialize a TorsionRestraint

Parameters

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

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

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

• atom1 (AtomIndex) – index of first atom

• atom2 (AtomIndex) – index of second atom

• atom3 (AtomIndex) – index of third atom

• atom4 (AtomIndex) – index of fourth atom

• phi (Quantity) – equilibrium angle in degrees

• delta_phi (Quantity) – flat within delta_phi, degrees

• k (Quantity) – force constant in \(kJ/mol/deg^2\)

Methods

__init__(system, scaler, ramp, atom1, atom2, ...)

Initialize a TorsionRestraint