[gmx-users] centroid distance for tyrosine

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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