[gmx-users] Fourier transformation of dipole autocorrelation function

Nilesh Dhumal ndhumal at andrew.cmu.edu
Tue Jan 18 20:40:29 CET 2011


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.
How can I calculate the Fourier transformation of dipole autocorrelation

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