[gmx-users] Fourier transformation of dipole autocorrelation function

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 18 21:52:24 CET 2011

On 19/01/2011 6:40 AM, Nilesh Dhumal wrote:
> Hello,
> I am trying to calculate the vibrational spectra for my system which
> consist of an ion-pair of ionic liquid (cation and anion) and 254 water
> molecules. I am following the procedure from J. Phys. Chem. A. 2004,
> 108(50), 11056 and Macromolecules 1192, 25, 4605.
> The vibrational spectra is calculated by Fourier transforming the dipole
> moment autocorrelation function.
> I can calculate the dipole autocorrelation function using g_dipole.

Did you start by reading g_dipoles -h?

> How can I calculate the Fourier transformation of dipole autocorrelation

How did those authors do it?


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