[gmx-users] Clustering of Molecules Gromacs

Justin Lemkul jalemkul at vt.edu
Sat Sep 19 01:49:57 CEST 2015

On 9/18/15 7:46 PM, ANAND AMITKUMAR Dharia wrote:
> Hello,
> I am wondering if there is any built-in method that Gromacs may have to
> quantify the extent of clustering between protein molecules.

There are plenty of things you can calculate.  Consult Chapter 8 of the manual. 
  gmx cluster, gmx clustsize, gmx mindist -on, etc.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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