VMD-L Mailing List

From: Ebert Maximilian (m.ebert_at_umontreal.ca)
Date: Mon Oct 05 2015 - 10:05:29 CDT

Thanks Axel for your clarification. So what are those 3 values/properties calculated at each grid point. I now that each line represents a certain place/grid point in my system. So the 3D coordinate is taken by the row and the information about origin and grid size. But the three values/properties computed what are they? How can I imagine it? having for instance grid point 0,0,0 having value 85,75,15. What is the meaning of 85, 75 and 15 and position 0,0,0?

Thank you

> On Oct 2, 2015, at 2:09 PM, Ebert Maximilian <m.ebert_at_umontreal.ca> wrote:
>
>
> ________________________________
> From: Axel Kohlmeyer
> Sent: Friday, October 02, 2015 2:09:36 PM (UTC-05:00) Eastern Time (US & Canada)
> To: Ebert Maximilian
> Cc: <vmd-l_at_ks.uiuc.edu>
> Subject: Re: vmd-l: OpenDX file format website down: What do the three values at each grid point represent
>
>
>
> On Fri, Oct 2, 2015 at 1:36 PM, Ebert Maximilian <m.ebert_at_umontreal.ca<mailto: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<mailto:akohlmey_at_gmail.com> http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.