VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Mar 09 2015 - 01:12:52 CDT

On Mon, Mar 9, 2015 at 12:28 AM, Ondrej Marsalek
<ondrej.marsalek_at_gmail.com> wrote:
> Dear all,
>
> I am using TopoTools to write LAMMPS data files. I have noticed one
> issue and I am not sure if it is intentional or not. Even if the box
> is defined (loaded from a PDB or GRO, for example), the command "topo
> writelammpsdata data" writes the minimum and maximum coordinates as
> the box limits, rather than the actual VMD box. For periodic systems,
> that is not what I want in the output, so I end up editing the box by
> hand. I have not found an option to change that. Am I missing
> something, is this a feature for reasons that did not occur to me, or
> simply something that is not implemented, but could?

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.

>
> Thank you,
> Ondrej
> 

-- 
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.