[gmx-users] Fourier transformation of dipole autocorrelation function

[Nilesh Dhumal]

Then didn't mentioned what they calculated Fourier transformation of dipole
autocorrelation. They have given the equations and theory in papers.

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
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org. Can't post? Read
> http://www.gromacs.org/Support/Mailing_Lists
>
>
>