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#1 2024-02-26 15:38:18
- moabe
- Member
- Registered: 2023-06-26
- Posts: 7
Intramolecular H-bonds analysis
Hi,
I'm interested in calculating the number of intramolecular hydrogen bonds (IMHB) for a molecule based on its XYZ coordinates. I'm wondering if Multiwfn package offers a feature to help me with this analysis. Thanks.
Best,
Mostafa
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#2 2024-02-26 19:44:44
Re: Intramolecular H-bonds analysis
Dear Mostafa,
It is suggested to use IRI analysis, see Chemistry—Methods 2021, 1, 231–239 DOI: 10.1002/cmtd.202100007
Tutorial of performing IRI analysis using Multiwfn: http://sobereva.com/multiwfn/res/IRI_tutorial.zip
Best,
Tian
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