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out_of_plane_bend

Add a custom out-of-plane bend to geometry optimizer This command can appear in the global context.

Options

atoms

Atoms in out-of-plane-bend where first atom is the central atom (1-indexed).

This option is mandatory.

  • The type is (int, int, int, int)
  • There is no default value.
  • The value must be positive
frozen

Freeze out-of-plane bend.

  • The type is bool
  • The default is false
value

Value of coordinate to optimize to.

  • The type is quantity
  • There is no default value.