Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles

Chan, E.J.; Tuckerman, M.E.

doi:10.1107/S205252062400132X

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

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Figure 7
Visual representation of the effect of magnitude of harmonic coupling (k) during EVCCP sampling using different Z′. Displayed are the asymmetric units and unit cells projected down the b-axis as a multi-structure overlay between EVs (molecules with green outline) and corresponding 20 polymorphs generated (gray outline) for a single EVCCPMC step with a known coumarin polymorph for the reference EV. (a),(d) are Z′ = 1 form V with (b),(e) Z′ = 2 form III and (c),(f) Z′ = 3 form IV. The effect of weak coupling k = 10 [(a)–(c)] versus strong k = 1000 [(d)–(f)] is remarkable and at the heart of understanding the concept behind EVCCPMC.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024| Pages 575-594

https://doi.org/10.1107/S205252062400132X

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