Multiwfn forum

claire

Member

Registered: 2020-05-25

Posts: 11

Editing atom radius size in GUI

Hi, is there a way to make atoms of a certain element have a larger radius, when visualizing in the GUI? Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Editing atom radius size in GUI

I just updated Multiwfn on official website, now you can use "vdwrfile" in settings.ini to replace the default van der Waals radii.

Corresponding new option in settings.ini:

vdwrfile= none // The path of the file defining the van der Waals (vdW) radii, affecting atomic sizes in GUI window and some analysis results. "examples\element_vdwr.txt" is a template, you can modify it and specify it as the file. If write "none", default vdW radii (bondi) will be used.