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:

Get the coordinates using the "AtomCoordinates" property:

Create a molecule with manually specified coordinates:

The coordinates are normalized to return a QuantityArray:

Wolfram Research (2019), AtomCoordinates, Wolfram Language function, https://reference.wolfram.com/language/ref/AtomCoordinates.html.

Text

Wolfram Research (2019), AtomCoordinates, Wolfram Language function, https://reference.wolfram.com/language/ref/AtomCoordinates.html.

BibTeX

@misc{reference.wolfram_2020_atomcoordinates, author="Wolfram Research", title="{AtomCoordinates}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/AtomCoordinates.html}", note=[Accessed: 18-January-2021 ]}

BibLaTeX

@online{reference.wolfram_2020_atomcoordinates, organization={Wolfram Research}, title={AtomCoordinates}, year={2019}, url={https://reference.wolfram.com/language/ref/AtomCoordinates.html}, note=[Accessed: 18-January-2021 ]}

CMS

Wolfram Language. 2019. "AtomCoordinates." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/AtomCoordinates.html.

APA

Wolfram Language. (2019). AtomCoordinates. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/AtomCoordinates.html