[gmx-users] Re: 1. Normal mode analysis of pure water (simon sangma)

[Gerrit Groenhof]

If you are interested in the IR spectrum of water, all you need to do  
is a simulation of a flexible water model (not flexspc btw), save  
every fs, compute the dipole moment, compute the powerspectrum of that  
dipole moment and check for the peaks.

Gerrit



(tip3p_flex for instance, by skinner)


>
>   1. Normal mode analysis of pure water (simon sangma)
>   2. Normal mode analysis of pure water (simon sangma)
>   3. Re: Normal mode analysis of pure water (Justin A. Lemkul)
>   4. Re: AMBER force fields in gromacs program (Justin A. Lemkul)
>   5. Re: Error during NVT equillibration with nvt.log file (ram bio)
>   6. Re: Error during NVT equillibration with nvt.log file
>      (Justin A. Lemkul)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 20 Oct 2009 19:46:56 +0530
> From: simon sangma <simoniitchem at gmail.com>
> Subject: [gmx-users] Normal mode analysis of pure water
> To: gmx-users at gromacs.org
> Message-ID:
> 	<93e0339c0910200716x52cc241bq2861cc0638d7bad at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Berk,
>             I want to determine the vibrational frequencies of water  
> (close
> to the experimentally observed values for the three modes). And then  
> extend
> the analogy for more complex systems.