Multiwfn forum

Dirk

Member

Registered: 2021-04-02

Posts: 4

output of partial charges into pdb or mol2 file

Hello,

Multwfn offers a host of methods for calculating partial atomic charges. However, is it also possible to
export the generated charges in a commonly used file format such as pdb or mol2 ?
(PS: I am aware of the function to generate a *.chg file which contains a list of xyz coordinates and charges.)

Thanks for support in advance !

Sincerely, Dirk

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: output of partial charges into pdb or mol2 file

Dear Dirk,

It is possible to write atomic charges from .chg file to .pqr file, so that atoms can be intuitively colored in VMD program (coloring according to "Charge" property in this file). Please check section "4.A.10 Intuitively exhibiting atomic properties by coloring atoms" in Multiwfn manual for detail. This feature is also useful in coloring atoms by other atomic properties calculated by Multiwfn, such as condensed Fukui function.

I also have a blog article in Chinese to illustrate this://www.umsyar.com/425

Best regards,

Tian