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Monday, 8 June 2020

Love thy neighbours, but select them with caution

In Rosetta NeighborhoodResidueSelector behaves differently than PyMOL's expand selector and it is good to be aware of it. Namely, in PyMOL the distance is from any atom, while in Rosetta it is from the center of mass atom, unless specified differently. In reality CloseContactResidueSelector works like PyMOL's expand selector.