VMD-L Mailing List

From: Vikas Varshney (vv0210_at_gmail.com)
Date: Tue Jul 26 2016 - 08:15:13 CDT

Dear all,
I wanted to ask if this could be achieved via VMD

I have a fullerene (C60) molecule and want to calculate the the geometric
center of each pentagon/hexagon in fullerene. It looks like measure center
command can be helpful here. But, I am not sure how to create the selection
of atoms which gives me an array so that I can calculate the geometric
center of each ring.

When I do following, VMD calculates geometric center of all 5 member ring
atoms (as expected) and gives me a single value.

set sel [atomselect top "ringsize 5 from all"]
measure center $sel
-0.2006378471851349 0.004401093814522028 0.0027608657255768776

Any help will be appreciated.

Best regards
Vikas