VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Oct 02 2015 - 13:09:36 CDT

On Fri, Oct 2, 2015 at 1:36 PM, Ebert Maximilian <m.ebert_at_umontreal.ca>
wrote:

> Hi there,
>
> unfortunately most references to the opendx file format are down. could
> anyone elaborate on the meaning of the three values in the dx output of the
> ILS calculation. What do they represent for each grid point?
>

the fact that there are 3 numbers in a line has no relevance at all.

*all* of those numbers are the value of the computed property at a given
location in a regular grid.
the grid itself is defined by the three grid vectors and the counts, thus
the location of the individual grid points has to be inferred from that and
the location of the origin.

axel

>
> Thank you very much,
>
> Max
>
> PS: I saw
> http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/dxplugin.html and it
> is not clear to me
>
>
>
> 

-- 
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.