Re: Re: Infrared spectrum prediction

From: Maria Bykhovskaia (mb.ucdelcaribe_at_gmail.com)
Date: Tue Mar 30 2021 - 14:40:57 CDT

NAMD only gives you MD trajectories. To derive IR spectra from the
trajectories, you have to use other tools such as normal mode analysis.
Most of the groups use custom-made software for this, as far as I know

On Fri, Feb 12, 2021 at 4:36 AM Raman Preet Singh <
ramanpreetsingh_at_hotmail.com> wrote:

> 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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