Hello,
I would like to separate a trajectory by the clusters produced by clusterdihedral.
I have two dihedrals that cluster into two clusters with nearly equal populations because their changes are correlated.
In the out file from cpptraj I get a list of frames that belong to each cluster, but because the trajectory has 50000 snapshots the list is quite long (~25,000 entries).
The question is whether I can use this list to write the trajectory with onlyframes and supply this long list.
Or perhaps is another way to cluster the trajectory by the dihedrals and write the two clusters separately.
Thanks for your help.
Roman Osman
Professor
Department of Pharmacological Sciences
Icahn School of Medicine at Mount Sinai
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Received on Sun Apr 23 2023 - 11:00:02 PDT
