[Paraview] Gaussian cube files

[David E DeMarle]

On Thu, Mar 15, 2012 at 5:23 AM, Roberto Di Remigio
<roberto.diremigio at gmail.com> wrote:
> Dear all,
> I am trying to plot some molecular quantities using Paraview. I have two
> cube files one containing the density and one containing the electrostatic
> potential.
> What I would like to do is to plot an isodensity surface (this I was able to
> do) and then color map the values of the electrostatic potential on this
> surface.
> Is there a way to do this?

Does the "Gridded Data" output port of the filter have both arrays? If
so you simply contour by one and color by the other. If not you have
to get the electrostatic potential into paraview somehow and then use
the probe filter to ascribe the potentials onto the isodentity
surface. Then you can color by it.

> By the way, I was able to plot also the atomic centers using the Glyph
> filter, is there a way to also display the bonds?

Similar to the above, it depends if the Gauss cube reader read in the
bond information from the file. If it did it would show up as cells in
the data produced on the "Output" output port. If not either our
reader needs work or you will have to convert into some other file
format that we can read well.

> Thank you.
>
> --
> Roberto Di Remigio
>
>
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