meld.system.restraints.TorsionRestraint

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

Bases: meld.system.restraints.SelectableRestraint

A Torsion restraint between four atoms

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

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