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 12
The 〈U〉 values from EVCCPMC simulations at various T are plotted with filled area (gray) representing the RMSD. (a) Colored markers for the data points represent the different values for |ΔS_com| used. (b) Row plots of 〈U〉 are stacked for each T. The vertical axis on each subplot corresponds with constant k which takes on values 0 → 5000.

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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