VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Jun 25 2015 - 12:41:36 CDT

On Thu, Jun 25, 2015 at 12:42 PM, Kevin C Chan
<cchan2242-c_at_my.cityu.edu.hk> wrote:
> Dear Users,
>
> I am trying to use PBC tool to do wrapping and unwrapping and having a
> simple question of why after reading a xsc file, "pbc box" will put a box
> cornered at origin even if my xsc should have told it that the system is
> centered at the origin.

PBCtools cannot do this, because VMD cannot store that information.
All that is available is the three lengths of the cell vectors and
their relative angles.

axel.
>
> Thanks in advance,
> Kevin
> City University of Hong Kong 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.