[gmx-users] Fourier transformation of dipole autocorrelation function

[Mark Abraham]

On 19/01/2011 8:19 AM, Nilesh Dhumal wrote:
> Then didn't mentioned what they calculated Fourier transformation of dipole
> autocorrelation. They have given the equations and theory in papers.

I'd ask them - it's outside the scope of GROMACS. Some tool like Matlab, 
Mathematica or R is probably best.

Mark

> Nilesh
>
>
> On Tue, January 18, 2011 3:52 pm, Mark Abraham wrote:
>> 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?
>>
>>
>> Mark
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>