Multiwfn forum

brunosamp

Member

Registered: 2023-04-21

Posts: 20

NCI Isosurface question

When i get an NCI isosurface with vdw interactions, i sometimes get these yellow-brownish color in my nci. I am not sure if this indicates and attractive vdW interaction, or a repulsive interaction. Could you clarify this to me?

Here is the image:

https://imgur.com/a/Qyy0Hsq

I am sending a URL with the image because i am getting an error with the "Postimage" website.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,856

Website

Re: NCI Isosurface question

This depends on the employed color scale. Usually there should be evident attractive vdW interaction, but may be marginally more repulsive than common attractive vdW interaction.

brunosamp

Member

Registered: 2023-04-21

Posts: 20

Re: NCI Isosurface question

I understand sir. In my case, i just got the "func1.cub" and "func2.cub files off multiwfn and opened them on vmd, using "source rdgfill.vmd". So i am using this color scheme of the script.
Thank you for your answer!