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#1 Re: Multiwfn and wavefunction analysis » NMR of Multiple files » 2024-08-25 20:59:56

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

#2 Multiwfn and wavefunction analysis » NMR of Multiple files » 2024-08-24 14:03:28

sdebnath
Replies: 3

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

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