meld.system.restraints.TorsProfileRestraint

class meld.system.restraints.TorsProfileRestraint(system, scaler, ramp, atom1, atom2, atom3, atom4, atom5, atom6, atom7, atom8, n_bins, spline_params, scale_factor)[source]

Bases: meld.system.restraints.SelectableRestraint

A spline-based restraint between two torsions over eight atoms

__init__(system, scaler, ramp, atom1, atom2, atom3, atom4, atom5, atom6, atom7, atom8, n_bins, spline_params, scale_factor)[source]

Initialize a TorsProfileRestraint

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

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

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

  • atom1 (AtomIndex) – first atom of first torsion

  • atom2 (AtomIndex) – second atom of first torsion

  • atom3 (AtomIndex) – third atom of first torsion

  • atom4 (AtomIndex) – fourth atom of first torsion

  • atom5 (AtomIndex) – first atom of second torsion

  • atom6 (AtomIndex) – second atom of second torsion

  • atom7 (AtomIndex) – third atom of second torsion

  • atom8 (AtomIndex) – fourth atom of second torsion

  • n_bins (int) – number of bins in lookup

  • spline_params (ndarray) – the spline coefficient lookup table, shape(n_bins, 16)

  • scale_factor (Quantity) – scale the energy

Methods

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

Initialize a TorsProfileRestraint