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CoordinateConstraint

A CoordinateConstraint can be used to fix a coordinate to a certain value. The coordinate is specified by a list of atomic indices, where a list of two indices specifies a bond, a list of three indices specifies an angle and a list of four indices specifies a dihedral. Setting freeze to True will fix the coordinate to the current value. Alternatively, a target value can be specified. In that case, the coordinate is driven towards that value.

Fields

freeze
  • Type: bool
  • Default: False
indices
  • Type: List[int]
value
  • Type: One of: [ArcQuantity, LengthQuantity, float]
  • Default: 0.0