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 3
Molecular diagram of molecule XX, with flexible torsions indicated by arrows. Torsions 1–3 (orange) are assigned to torsional group 1, and 4–8 (blue) to torsional group 2.

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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