VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon May 25 2020 - 03:03:03 CDT

I had already tried that. I was able to raise the isosurface but unable to
color it by charge. Color by ID provides a single color for the whole
surface.

I also tried a proven cube file for water, coming from GAUSSIAN itself:
same issue.

Are those really surfaces and not volumes?

francesco

On Sun, May 24, 2020 at 11:32 PM Mortimer Hemmit <mortimer.hemmit_at_gmail.com>
wrote:

> If you want to load the cube into VMD using the file reader, I think
> it is already inside VMD. Try to load a new molecule and there is a
> "Gaussian Cube" file type.
>
> Mortimer
>
> On Sun, May 24, 2020 at 10:31 AM Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
> >
> > As to my previous request of a tool devised to treat electrostatic
> potential maps, I have now found an obsolete "readcube.tcl" by
> Gervasio/Stone.
> > As I am unable to color by charge the surface with this tool, from where
> can "Gaussian cube file reader" mentioned among "Volumetric Data/Density
> Potential Map Plugins" (
> https://www.ks.uiuc.edu/Research/vmd/plugins/molfile/)? I would like to
> install on VMD it and try.
> >
> > thanks
> > francesco pietra
> >
> > ---------- Forwarded message ---------
> > From: Francesco Pietra <chiendarret_at_gmail.com>
> > Date: Sat, May 23, 2020 at 10:20 AM
> > Subject: Electrostatic potential maps
> > To: VMD Mailing List <vmd-l_at_ks.uiuc.edu>
> >
> >
> > Hi all
> > I am looking for a general script for electrostatic potential maps from
> cube files produced by the python script mep.py from ORCA data.
> > thanks
> > francesco pietra
>