AMBER Archive (2009)

Subject: [AMBER] ptraj cluster - snapshot number of a representative structure

From: Marcin Krol (
Date: Thu Aug 20 2009 - 03:26:09 CDT


After trajectory clustering in ptraj I get a representative structure
for each cluster, which is a trajectory snapshot closest to the centroid
of the cluster. I'd like to know the snapshot number in a trajectory, so
that I can extract it again and I can't find this information. Is this
info available somewhere?
I know I could superimpose all snapshots on the representative structure
and find it in this way, but it's a bit tedious..

many thanks

Dr Marcin Krol
Zaklad Bioinformatyki i Telemedycyny
Collegium Medicum Uniwersytet Jagiellonski

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