On 2/16/19 2:01 PM, Archana Sonawani-Jagtap wrote:
Hi Justin,
I think something is wrong in the command because when I visualize the
distance between OH atoms of tyrosine's in VMD it shows ranging from 3 to
10 ang. Also, when I take single frame in pdb format and check centroid
distance using PIC webserver, it gives within same range. However, using
above command it gives distance within 1.37-1.38 ang.
I used following command:
gmx distance -f apo-cxcr4-final1.xtc -s mdmodified_cxcr4.tpr -n
nter_index.ndx -oav distave_tyr12-21.xvg -select 12Y_cog 21Y_cog -oall
dist_tyr12-21.xvg
What could be wrong?
You didn't use the syntax I gave you (and I'm not sure how what you
provided is even a valid command).
gmx distance is giving you what you asked for, all distances (-oall) in
the groups provided, so you're seeing values that are consistent with
C-C bond lengths.
-Justin
On Sat, Feb 16, 2019 at 4:31 AM Justin Lemkul <jalem...@vt.edu> wrote:
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.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
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