[gmx-users] Fourier transformation of dipole autocorrelation function
ndhumal at andrew.cmu.edu
Tue Jan 18 22:19:33 CET 2011
Then didn't mentioned what they calculated Fourier transformation of dipole
autocorrelation. They have given the equations and theory in papers.
On Tue, January 18, 2011 3:52 pm, Mark Abraham wrote:
> On 19/01/2011 6:40 AM, Nilesh Dhumal wrote:
>> 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
> How did those authors do it?
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