nMOLDYN has the capability to use the velocity auto correlation function to obtain the phonon density of state for an NVT simulation. There are problems with normalization of the spectra. Does anybody know a better package for this purpose?
Abdelghani Mohamed Krallafa
If you have already computed the VACF, you can get the DOS from the fourrier transform of the VACF using Origin 7.0.
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Yuxiang Ni
You get the velocities of each atom from MD, then use Matlab to read the velocities and calculate the VACF, make the fourrier transform and plot it as a function of frequency.
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Abolfazl Noorjahan
You can use fft in matlab. Just be careful about frequencies' absolute values which should match your sampling time.
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