[gmx-users] centroid distance for tyrosine

Justin Lemkul jalemkul at vt.edu
Sat Feb 16 00:01:43 CET 2019

On 2/15/19 2:37 PM, Archana Sonawani-Jagtap wrote:
> Hi,
> I want to calculate centroid distance between 2 tyrosine rings throughout
> the simulation. Which option of gmx distance can help to plot the centroid
> distance?

Create two index groups with the ring atoms, then use gmx distance:

gmx distance -s -f -select 'cog of group "ring1" plus cog of group "ring2"'



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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