Skip to content

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

@IAlibay

Description

@IAlibay

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.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions