Re: Infrared spectrum prediction

From: Geist, Norman (
Date: Tue Mar 30 2021 - 13:36:07 CDT

Fot this purpose you'd rather refer to QM based calculations. Find
a good tutorial behind below link:;!!DZ3fjg!shD_LRxBkThJByHDlMssfMeuItny_Use7pEerr7Eon_BwbVtUPgCIDzX1pzsOG7urg$

Norman Geist

Am Freitag, den 12-02-2021 um 11:34 schrieb Raman Preet Singh:

  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.


   Get Outlook for Android [1]

 From: Raman Preet Singh
Sent: Monday, January 18, 2021 11:51:23 PM
To: NAMD list
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.




This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:11 CST