VMD-L Mailing List

From: Sebastian Reiter (Sebastian.Reiter_at_campus.lmu.de)
Date: Mon May 25 2020 - 09:56:00 CDT

Hi Francesco,

glad it works now. You're almost there, just make sure the density cube
is selected in the dropdown menu for the Isosurface and try something
like -0.15 and 0.15 for the minimum and maximum of the color range. If
you want to improve the quality of the surface, you need to specify a
finer grid in the orca_plot and mep.py steps.

Best
Sebastian

Am 25.05.20 um 16:31 schrieb Francesco Pietra:
> Hi Sebastian
>
> Thanks for the detailed instructions.
>
> I already had most files, except the full SCF electron density in cube
> format that have now generated according to your recipe.
>
> As you can see from the attached screenshots, SELECTION succeeded, except
> for the horrible graphics.
>
> With TRAJECTORY, I was unable to tune the color, in particular obtaining a
> single color, not the desired blue-white-red according to the charge
> distribution. I also tried color by charge but it did not work.
>
> I could not realize were I am wrong.
>