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Figure 1
Construction of the extended pair distribution function. The vector r is the vector joining the centres-of-mass of molecules 1 and 2, projected onto the molecule-centred frame of molecule 1 (represented by q1). The relative orientation q is the quaternion that rotates the frame of molecule 1 (q1) onto the frame of molecule 2 (q2), as seen from molecule 1. The internal degrees of freedom ([\psi_1] and [\psi_2]) both are included in the pair distribution function. Reproduced with permission from Santiso & Trout (2011BB58). Copyright 2011, AIP Publishing LLC.

IUCrJ
Volume 2| Part 2| February 2015| Pages 256-266
ISSN: 2052-2525
doi:10.1107/S2052252514027626