Viewing electrostatic potential and dipole moment vector

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cfmark
Posts: 2
Joined: Sun Jan 22, 2023 3:36 pm
Full Name: Mark McGuire
Organization: Eastern Illinois University
Subdiscipline: Chemistry

Viewing electrostatic potential and dipole moment vector

Post by cfmark »

I would like to be able to be able to overlay the dipole moment vector on top of the electrostatic potential of a molecule. I can display the dipole moment vector on the molecule OR the electrostatic potential, but not both at the same time. Ideally (to maximize student comprehension), I would like to show them the electrostatic potential and then overlay the dipole moment vector, in that order.

schmidt
Posts: 61
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Viewing electrostatic potential and dipole moment vector

Post by schmidt »

This is an interesting idea, but not possible as of right now. The philosophy has been one property at a time, for simplicity. As we move toward a Python-based implementation for analysis, it may be possible to generate such images in the near future.

cfmark
Posts: 2
Joined: Sun Jan 22, 2023 3:36 pm
Full Name: Mark McGuire
Organization: Eastern Illinois University
Subdiscipline: Chemistry

Re: Viewing electrostatic potential and dipole moment vector

Post by cfmark »

Thanks for the reply - much appreciated. For now, my alternative plan will be to simply show the two separate images side-by-side (and most likely add an image showing partial charge assignments to the side-by-side arrangement.)

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