Re: clustering conformations

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Mon Nov 20 2006 - 14:49:16 CST

Dave,

I think you'll find GROMACS useful to perform such task. Check out the
g_cluster utility:

http://www.gromacs.org/documentation/reference/online/g_cluster.html

I hope it helps.

Cheers,
Michel

2006/11/20, Dave Venky <davenky.namd_at_gmail.com>:
> Hi, I need to cluster 5000 snapshots from my simulations based on
> similar confomations. What is the best way to do this.
>
> I thought of calculating pairwise RMS deviations and cluster based
> on the RMS deivations. While I have calculated the RMS, I dont know how
> to cluster. Is there a program to do this?
>
> Thanks
> Dave
>

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