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 6
Plots of the bi-variate Gaussian fits to Table 1

data depicted as P(X₀, H₀|S − S₀) for coumarin polymorphs with spring constants (a) k = 0 and (b) k = 1000. A black cross is positioned at |ΔS| = 0 for each particular form.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S205252062400132X

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