Infrared spectrum prediction

From: Raman Preet Singh (
Date: Mon Jan 18 2021 - 12:21:23 CST

Dear All,

I have come across some papers where MD has been used to predict IR spectrum of proteins. Is it possible to predict IR spectrum of small organic molecules from NAMD simulations? Can changes in IR spectra due to interactions between two molecules (H-bonding, pi-pi interactions, etc ) be also predicted? Any papers, tutorials, scripts, etc. would be highly appreciated.

Thanks in advance.


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