Multiwfn forum / NMR of Multiple files

Re: NMR of Multiple files

dummy@example.com (sobereva) — Mon, 26 Aug 2024 01:56:32 +0000

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.

Re: NMR of Multiple files

dummy@example.com (sdebnath) — Sun, 25 Aug 2024 20:59:56 +0000

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

Re: NMR of Multiple files

dummy@example.com (sobereva) — Sat, 24 Aug 2024 22:25:52 +0000

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

NMR of Multiple files

dummy@example.com (sdebnath) — Sat, 24 Aug 2024 14:03:28 +0000

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