Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups

Sugden, I.J.; Bowskill, D.H.; Tan, B.I.; Zhang, Y.; Adjiman, C.S.; Pantelides, C.C.

doi:10.1107/S2052520624010072

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Illustration of the generation of reference points using the torsional group partitioning scheme. Two groups are considered, each with one independent degree of freedom: θ₁ (blue) for group 1 and θ₂ (orange) for group 2. The in vacuo minimum is shown in a filled red diamond at the intersection of the axes. The projected reference points are shown as blue squares for group 1 and orange triangles for group 2. The reference points in the two groups that would be used in the LAMs that are relevant to a particular point θ = (104°, 235°)^T in the space of the independent conformational degrees of freedom (see text for details) are shown. Torsions are given in °.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 81| Part 1| February 2025| Pages 114-127

https://doi.org/10.1107/S2052520624010072

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