Potential differences in ESP calculations

General Discussion
1

Hi, this is Jaehyun Kim from South Korea.

I’m just downloaded this program really recently,
and I used this to calculate the electrostatic surface potential.

I finally draw a ESP image, but I couldn’t know the potential of each color.
Is there any options that I can check the electrical potential of each color?

Thank you.

Jaehyun Kim

2

At the moment, no. Considering the ESP is really a qualitative picture, what’s the point of establishing the particular color map (vs. checking atomic partial charges)?

It’s certainly possible to implement - I’m just trying to understand what you want to learn from it…

3

Thanks for reply.

What I wanted to know is the value of each color in ESP image.
For example, how much the potential value of blue surface differs from the red surface in this image? Or, how can I know the difference of its surfaces’ potential value?

2PACz
2PACz1660×911 82.1 KB

Thank you.

4

There isn’t yet a “Surface Properties” dialog, but it’s a good idea - others have asked for the surface area and volume of surfaces.

In general, you can estimate the values on the ESP from the atomic partial charges.