Multiwfn forum

sdebnath

Member

Registered: 2024-08-24

Posts: 2

NMR of Multiple files

I have several conformers for which I wanted to plot the averaged weighted spectra. The number of atoms are same. However, the atom numberings are different. As a result, the spectra I am getting is incorrect. Is there any quick way to resolve this issue ? or can I use a bash script where I process multiple output files and generate the spectra of all the conformers and then average the spectra.

Thanks,
Sibali

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: NMR of Multiple files

Dear Sibali,

You may use Multiwfn to export NMR curve for each of them as .txt files, then import them into Origin or Excel, and then manually obtain the weighted curve.

Tian

sdebnath

Member

Registered: 2024-08-24

Posts: 2

Re: NMR of Multiple files

Thanks!! But I have 300 files in total which I want to process. Can you help me with a sample bash script ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: NMR of Multiple files

Sections 5.2 and 5.3 of Multiwfn manual described how to run Multiwfn in batch. After obtaining NMR curve file for each conformer, then you can write your own program/script to obtain weighted curve.