VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Nov 28 2014 - 07:04:17 CST

On Fri, Nov 28, 2014 at 5:02 AM, Miguel Caro <miguel.caro_at_aalto.fi> wrote:
> Hi all,
>
> I'm trying to plot some charge density isosurfaces importing the data using
> VASP's PARCHG file format. When the unit cell is not orthorhombic the "Solid
> Surface" Draw style does not work properly (VMD seems to interpret the
> lattice vectors as belonging to an orthorhombic lattice), whereas "Points"
> works fine. For orthorhombic cells both Draw styles work fine. Is there a
> work around this issue? My VMD version is 1.9.1.

you are most likely running into a limitation of the molfile plugin
for these files.
the solution would be to improve the plugin. you can look at the
plugins for cube or xsf files for examples how to handle
non-orthogonal cells.

axel.

>
> Thanks,
> Miguel
> --
> Dr. Miguel Caro
> Postdoctoral researcher
> Department of Electrical Engineering and Automation,
> and COMP Centre of Excellence in Computational Nanoscience
> Aalto University, Finland
> Personal email: mcaroba_at_gmail.com
> Work: miguel.caro_at_aalto.fi
> Website: http://mcaroba.dyndns.org 

-- 
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.