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Figure 5
Overlays of predicted structure 19 (in red) and (a) the average structure calculated from the small-cell MD production run with the COMPASS force field (in green), and (b) the average structure calculated from the small-cell MD production run with the TMFF (in orange). Hydrogen atoms have been omitted for clarity.

IUCrJ
Volume 4| Part 2| March 2017| Pages 175-184
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517001415