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Review/expand on the use of in_memory for RMSD calculations #146

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IAlibay opened this issue Mar 2, 2021 · 0 comments
Open

Review/expand on the use of in_memory for RMSD calculations #146

IAlibay opened this issue Mar 2, 2021 · 0 comments

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@IAlibay
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IAlibay commented Mar 2, 2021

From Bjarne:

In the MD tutorial's analysis notebook we use:

align_strucs = align.AlignTraj(protein, protein_ref, select="backbone", weights="mass", in_memory=True, verbose=True)

The use of in_memory here is fine as the trajectory is quite small. But if folks copy this to use on a larger system it might cause issues. It would be good to at least have a little bit of a blurb to say that the implications of doing an in_memory transfer.

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