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Note, however, that the "ice" that forms in a square box is not of the lowest-energy possible in the model. A perfect honeycomb lattice of a × b molecules fits in a rectangular unit cell of sides (3a/2) × (b√3/2), where a and b are both even; so a square will stretch the hydrogen bonds along one of the coordinate axes, to retain the periodicity through the boundaries. Hence in representing ice in this model accurately, one should begin with a rectangular box of the proper dimensions. But the shape of the box has absolutely no effect on the converged properties of the simulations for disordered fluid states, which is the state of interest here.
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