[gmx-users] g_cluster

Justin Lemkul jalemkul at vt.edu
Tue Jul 9 13:12:38 CEST 2013

On 7/9/13 6:10 AM, maggin wrote:
> Hi,
> I have a qustion how to use g_cluster to judge convergence of the simulation
> of peptide ?

Clustering can give you some insight into how homogeneous your structural 
ensemble is.  That is one way to assess convergence.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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