meld.system.patchers.spin_label.add_virtual_spin_label

meld.system.patchers.spin_label.add_virtual_spin_label(spec, residue, label_type='OND', trials=20)[source]

Adds a virtual spin label to the system.

Parameters

  • spec (SystemSpec) – The system specification to modify.

  • residue (ResidueIndex) – The residue to add the spin label to.

  • label_type – The type of spin label to add.

  • trials – The number of Monte Carlo trials to use when adding the spin label.

Return type

SystemSpec

Returns

A modified system specification with an added spin label.