VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Jun 11 2009 - 08:54:59 CDT

Alex,
  Which version of VMD are you running? Axel (the author of the
cube plugin) will want to know this in order to be able to help
you effectively.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Jun 11, 2009 at 02:39:21PM +0100, Whiteside, Alexander wrote:
> Dear all,
>
> I'm having some trouble rendering electrostatic potential cube files (produced by Gaussian through the usual chk->fchk->cube method). The HF files render properly but with one exception, files produced using MP2 or QCI potentials aren't read properly, and thus I can't get a volume slice or a coloured isosurface based on that potential. The command line is reporting "error reading volumetric data set 1".
>
> The cube files are correctly generated and I can read them in Gaussian. The only difference between HF and post-HF cube files is that the descriptive lines at the start of the cube file mention HF for the HF potential, and other densities have MP2 or CC as appropriate. I tried editing those descriptive lines to see if they're causing the trouble, although they shouldn't, and that didn't make a difference. The file sizes are not particularly large. Is there a cap I should be aware of?
>
> This is for the latest stable version running on an OpenSUSE machine.
>
> Thanks in advance
>
> Alex Whiteside
> Heriot Watt University
>
>
> --
> Heriot-Watt University is a Scottish charity
> registered under charity number SC000278.
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078