VMD-L Mailing List

From: Fujie Tang (fujie.tang_at_temple.edu)
Date: Thu Jul 15 2021 - 08:53:54 CDT

Dear Norman,
Thanks for your reply! I found when I use "radial pair distribution function g(r)" module on my M1 macbook, the option "set Unit cell" to input the unit cell in the "Utilities" is not working, I cannot input the info. I cannot change the default values from 0 to others. I tried to TKconsole with the command "pbc set {12.43 12.43 12.43}" it could load the value, the values in the option "set Unit cell" changes to what I set, but when I compute the radial pair distribution function g(r), the error message comes out "measure gofr: unit cell volume is zero" and "There was an error running 'measure gofr': measure gofr: error during g(r) calculation".
Best wishes,
Fujie

________________________________
From: Geist, Norman <norman.geist_at_uni-greifswald.de>
Sent: Thursday, July 15, 2021 1:57 AM
To: Fujie Tang <fujie.tang_at_temple.edu>
Subject: [External] Re: vmd-l: troubles in setting pbc on m1 mac version

Hey, I think you need to clarify what "not working" means in your case. The plugin is very old and usually works just fine. What problems do you observe? Do you actually have box information loaded?

Bests
Norman Geist

Am Mittwoch, den 14-07-2021 um 19:01 schrieb Fujie Tang:
Dear VMD mailing list subscribers,
Sorry to disturb you, but I am encountering the troubles to set pbc in the verison of version 1.9.4a51 on M1 macbook. The pbc module of the "radial pair distribution function g(r)" is not working. Does anyone know how to solve it?
Thanks in advance!
Best,
Fujie 

---
Dr. Fujie Tang
Postdoctoral Fellow
Department of Physics
Temple University
Philadelphia, PA 19122
Email: fujie.tang_at_temple.edu