How to update / delete a specific electrostatic potential surface for a compound?

General Discussion Support
1

Dear Avogadro community,

I think Avogadro is a great tool and i have been using it to try to visualize the distribution of charges around compounds.

One of the easiest ways to do so I found is to generate electrostatic potential surfaces for the compounds (at Extensions > Create Surfaces > Surface type: Van der Waals, Color by: Electrostatic Potential).

I have trying to insert and take out charges from atoms (at View > Properties > Atom Properties > Formal Charge) in these compunds and see the difference in these surface, but apparently the surface does not change its distribution automatically after the change in formal charge.

Also, when i just go and delete the molecule completely (in order to make a new surface, as automatic updating doesnt happen), the surface remains there, even without any atoms.

Now, my quetions are then two:

  1. Is there a way to enable these surfaces to be updated together with the choices in formal charges for individual atoms in the molecule as decribed?

and 2. Is there a way to specifically delete one such surface together with the molecule or mainting the molecule?

Thanks for the help and congratulations for the great tool!

Pedro

2

This is not how formal charges work. They’re a “bookkeeping” thing. A \ce{CO2-} group doesn’t actually have a -1 charge on an oxygen. I’m not aware of a partial charge / electrostatics model that actually considers formal charges on individual atoms.

I think you’re using Avogadro 1.2, correct?