[gmx-users] centroid distance for tyrosine
jalemkul at vt.edu
Sat Feb 16 00:01:43 CET 2019
On 2/15/19 2:37 PM, Archana Sonawani-Jagtap wrote:
> I want to calculate centroid distance between 2 tyrosine rings throughout
> the simulation. Which option of gmx distance can help to plot the centroid
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.
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