Multiwfn forum

CoinMcCoin

Member

Registered: 2019-02-27

Posts: 3

Copying .chg atomic charges to .pdbq or equivalent

Hi all,

Apologies if this is a very simple question but I have calculated RESP charges of a metal coordination complex and have the output of Cartesians and charges in the .chg file. Wonderful. However, I need to transfer this information into a format that can be used in other software (for example .pdbq for MM docking studies) and so would need the charges transferred. Is this possible in the current multiwfn version? I have trawled through the manual to no avail. 

Thank you very much! (also thank you for the amazing piece of the software!!)

Kane

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Copying .chg atomic charges to .pdbq or equivalent

Dear Kane,

You can use some advanced text editors such as Ultraedit or notepad++ to open the .chg file, then use their "column mode" manually to copy the last column (atomic charges) to proper column of .pdbq file, then the RESP charges will be ready for use in your dock codes.

It is worth to note there is an even more simple way: Loading the .chg file into Multiwfn, select subfunction 2 of main function 100, then you will find an option "Output current structure and atomic charges to .pqr file". If the .pqr file exported by Multiwfn is just coincident with the .pdbq you mentioned, then you can directly use the .pqr file.

Best,

Tian

CoinMcCoin

Member

Registered: 2019-02-27

Posts: 3

Re: Copying .chg atomic charges to .pdbq or equivalent

Dear Tian,

Thank you for your speedy reply, I managed to sort the issue out! again really happy with the software.

Kane