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. How can I calculate the Fourier transformation of dipole autocorrelation function. Thanks Nilesh -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
