VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Mar 01 2013 - 09:34:00 CST

On Fri, Mar 1, 2013 at 2:19 AM, Khanal Rabi <rkhanal_at_ictp.it> wrote:
> Hi Dr. Kohlmeyer,
>
> I'm having trouble while calculating gofr from vasp trajectory using
> plug-in in vmd-1.9.1
> my unit cell parameters are
> a = 16.77914
> b = 16.77914
> c = 16.77914
> alpha = 50.4788
> beta = 50.4788
> gamam = 50.4788
>
> I saw it can do only for orthorhombic unit cell is there any way so that I
> can calculate gofr for this cell with using PBC.

you need to write the c++ code for it and add it to VMD.
it is a non-trivial task.

axel.

>
> Thank you
>
>
> sincerely yours,
> Rabi Khanal
> PhD student
> Missuouri Sci & Tech
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.