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)

Bases: 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)

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