Re: [AMBER] IR Spectra

From: David Case <>
Date: Tue, 6 Nov 2018 01:40:00 +0000

On Mon, Nov 05, 2018, Abdullah Bin Faheem wrote:
> Can anyone please outline the procedure or perhaps guide me toward
> a tutorial that explains the method one can use to obtain the
> IR Spectra. An example would be a big help. While I am aware of
> the discrepancies related to such results from MD simulations, I
> nevertheless need to know for my work.

There have been various attempts over the years to incorporate this
ability, but Amber still has only very rudimentary support for
estimating IR spectra. It would help to know more about what sort
of IR spectra you are interested in: in gas-phase or solution or crystal?
smallish-molecules or biopolymers? are you concerned about nuclear quantum
effects? anharmonic corrections or mode mixing?


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Received on Mon Nov 05 2018 - 18:00:02 PST
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