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Encore.cluster very slow #71

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khoroshyy opened this issue Nov 15, 2024 · 0 comments
Open

Encore.cluster very slow #71

khoroshyy opened this issue Nov 15, 2024 · 0 comments

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@khoroshyy
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HI.
I am trying to cluster ligand conformations using encore cluster.
cluster_collection = encore.cluster(u, select="resnum 10834 and not name H*", ncores=10)
But it is extremely slow, is there a way to speed it up. I have 10000 frames of 70 atoms.
Thanks.
Petro.
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