VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Jun 20 2005 - 17:35:43 CDT

Mikolai,
  At present VMD will not allow you to rotate the cube file.
You could accomplish superposition of the two structures in a more
hackish way by toggling that molecule "fixed" doing a view rotation
using "rotate x by 90" (or similar) and then unfix the molecule again.
We intend to provide commands for manipulating the volumetric data set
coordinates, rotation, scaling, etc in future versions of VMD.

  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Jun 20, 2005 at 01:44:26PM -0400, Mikolai Fajer wrote:
> I am trying to overlay two similar structures and compare their
> orbitals from Gaussian cube files. The measure fit command calculates
> the 4x4 transformation matrix, but the atomselect's move command only
> moves the atom's position and leaves the volumetric information for
> the isosurfaces unchanged. Does anyone have a suggestion on how to
> rotate both the molecule and the volumetric data within VMD? Thanks.
>
> --
>
> -Mikolai Fajer- 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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