NMR Hydrogen Coupling - Githubissues

microsoft / AI2BMD

AI-powered ab initio biomolecular dynamics simulation

MIT License

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NMR Hydrogen Coupling #14

Closed SongXia-NYU closed 2 weeks ago

SongXia-NYU commented 2 weeks ago

Congratulations on your excellent work! I am very interested in your research and would like to inquire if it would be possible to access the script used to calculate the NMR coupling from the trajectory data, specifically for reproducing Figure 3e. Your assistance would be greatly appreciated. Thank you!

ElwynWang commented 2 weeks ago

Please check the "Method" part and employ Karplus equation for the calculation.