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processPIXEL : a program to generate energy‐vector models from Gavezzotti's PIXEL calculations
Author(s) -
Bond Andrew D.
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714016446
Subject(s) - intermolecular force , pairwise comparison , crystal (programming language) , visualization , crystal structure , line (geometry) , molecule , energy (signal processing) , interaction energy , topology (electrical circuits) , lattice energy , crystallography , physics , chemistry , mathematics , computer science , geometry , combinatorics , data mining , quantum mechanics , statistics , programming language
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.