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 9
Example sets of polymorph energy versus density landscape plots resulting from the N = 8000 searches with EVCCPMRE (k = 1000) variant searches as differently colored markers and pseudo-random search results as the square black outlines. (a) and (b) are examples from Z′ = 3 with (c) and (d) from Z′ = 4.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S205252062400132X

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