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Figure 4
Overlays of the three-dimensional configurations of the experimental crystal structure (in red) with (a) the averaged structure from the MD simulation of structure 1 with the COMPASS force field (in green), and (b) the averaged structure from the MD simulation of structure 1 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