Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 47, Issue -, Pages 1777-1780Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576714016446
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A command-line program is presented to convert the output from Gavezzotti's PIXEL calculations to Shishkin's energy-vector models representing the intermolecular interaction topology. The output models comprise sets of vectors joining the centres of the molecules in a crystal structure, scaled so that the vector representing the most stabilizing pairwise interaction has length equal to half of the corresponding intermolecular separation. When the energy-vector model is packed, the most stabilizing pairwise interaction is represented as a continuous line between interacting molecules, while the other intermolecular interactions are shown as discontinuous lines, with a smaller gap representing a more stabilizing interaction. The energy-vector models can be overlaid on the crystal structure using the Mercury visualizer to enable convenient visualization of structural motifs that contribute significantly to the overall crystal packing energy.
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