Re: Infrared spectrum prediction

From: Raman Preet Singh (ramanpreetsingh_at_hotmail.com)
Date: Fri Feb 12 2021 - 04:34:16 CST

Dear All,

I posted this earlier but received no directions. Reposting the same in case someone who might help me missed it.

Thanks in advance.

RPS

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From: Raman Preet Singh
Sent: Monday, January 18, 2021 11:51:23 PM
To: NAMD list <namd-l_at_ks.uiuc.edu>
Subject: Infrared spectrum prediction

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.

Regards,
Raman

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