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