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translation

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

Options

atoms

1-indexed atoms in translation.

This option is mandatory.

  • The type is [int]
  • There is no default value.
  • The value must be positive
averaged

Use the average position of the atoms as the coordinate.

The default behavior of averaged=false, fixes the XYZ position of each atom individually.

When used with frozen=true, setting average=true will allow other coordinates (e.g. bond lengths) to change whilst maintaining the average position of the set of atoms.

  • The type is bool
  • The default is false
frozen

Freeze translations of atoms.

  • The type is bool
  • The default is false