VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Mar 09 2015 - 03:22:53 CDT
On Mon, Mar 9, 2015 at 3:43 AM, Ondrej Marsalek
>> it *does* write out the box dimensions. but please note that VMD does
>> not store the origin of the box, so that one is reconstructed from the
>> min/max information.
> Oh, I see, I missed that the difference is actually the correct box
> size, thank you. Still, considering that the implicit origin in VMD
> and some file formats that do not store it is [0,0,0], wouldn't it be
> better to to use that as the lower bound?
no. LAMMPS may either discard atoms that are (too far) outside the box
or complain about inconsistent image flags.
> Would you perhaps consider a
> switch to optionally write the files like that?
that is something i have been considering, but it is not a high
priority item. the current scheme works very well and for periodic
systems, the choice of origin is arbitrary anyway.
-- 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.