dihedral

Add a custom dihedral to geometry optimizer This command can appear in the global context.

Options

atoms

Atoms in dihedral (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 dihedral angle.

• The type is bool
• The default is false

value

Value of coordinate to optimize to.

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