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@vmullig vmullig commented Mar 11, 2022

The PNear ensemble metric computes the propensity to favour a desired state given an ensemble of sampled conformations. As with any ensemble metric, the analysis can be performed for an ensemble of structures on disk, an ensemble generated on the fly in memory (but never written to disk), or even a distributed ensemble sampled on many nodes across a large cluster via MPI (with no single node ever seeing all of the structures). This PR adds documentation for this.

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@vmullig vmullig self-assigned this Mar 11, 2022
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