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.
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.