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 14
The $[\Delta G = \Delta F\equiv F^{(Z^{\prime} = 1)}-F^{(Z^{\prime} = 2)}]$ versus T linear relation [equation (13)

] for coumarin polymorphs in space group P2₁2₁2₁ fitted using data points from EVCCPMC simulations. Different markers represent k. The 〈ΔG〉 at each T is plotted with a dark gray line. The gray filled area is the magnitude |〈ΔU〉| centered at 〈ΔG〉.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S205252062400132X

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