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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