[gmx-users] g_cluster

Nuno R. L. Ferreira nunolf at ci.uc.pt
Fri Mar 18 18:06:01 CET 2005

----- Original Message ----- 
From: "Andrew Beevers" <A.J.Beevers at warwick.ac.uk>
To: <gmx-users at gromacs.org>
Sent: Friday, March 18, 2005 11:57 AM
Subject: [gmx-users] g_cluster

Hi All

Is there any output form g_cluster which states the time-step of the
selected lowest RMSD structure?
Thankyou in advance

Hi Andrew

I think not. The only thing you get from g_cluster is a profile distribution
the nº of combinations vs the RMSD (and the cluster families of course).
But I suppose that if you decrease your cutoff, you will get more clusters,
and eventually, you could work with the representative structure of the
cluster with the lowest mean-RMSD.


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