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Electrostatic potential


#1

Hello Dear Geoff,

I really appreciate your efforts and times on this wonderful work.
Btw, how do I get the result “Electrostatic Potential”? It(version 1.2) says the function is not supported yet.
Also I tried to find the submenu (Extensions–> Create Surfaces) from the version 2.0, but it looks like that it does not have the submenu yet.

Thank you so much for your help!


Optimizing a library of molecules
#2

I think what you want is to generate the electrostatic potential mapped onto the molecular surface (i.e, the van der Waals surface).

In version 1.x, do this:

  1. Set the surface type to Van der Waals
  2. Set the “color by” to Electrostatic Potential (this will use Gasteiger charges)
  3. Change the resolution if you wish

That’s it. You’re right that at the moment, this is not possible in Avogadro 2 (beta).


Trouble visualizing electrostatic potential
Electrostatic potential surfaces
#3

Hello Dear Geoff,

Thank for your help, I have just checked it and found it worked.
I was looking for a tool for calculating or showing Gasteiger-Hückel charges, and this is it.
Have a great holiday!

Best,
Andrew Kyung