AtomCoordinates

AtomCoordinates

is an option for Molecule and related functions that specifies the three-dimensional coordinates of the atoms.

Details

  • The following settings for AtomCoordinates can be used:
  • Automaticautomatically compute atom coordinates
    {pt1,pt2,}place atom ai at pti etc.
    QuantityArray[]place the atoms according to the input array
  • The pti are assumed to be in "Angstroms" unless given as explicit Quantity objects.
  • With the setting AtomCoordinates->{pt1,pt2,}, the atoms {a1,a2,} are given in the order returned by AtomList.

Examples

Basic Examples  (2)

By default, atom coordinates are computed automatically:

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Get the coordinates using the "AtomCoordinates" property:

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Create a molecule with manually specified coordinates:

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The coordinates are normalized to return a QuantityArray:

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Introduced in 2019
(12.0)