How to calculate the vibrational density of state with lammps?

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1

Dear lammps users,

I want to calculate the vibrational density of state (VDOS) with lammps. To make it, I need to calculate the velocity autocorrelation function and calculate the Fourier transform of the velocity autocorrelation function. In this way, the figure of VDOS as a function of frequency could be plotted. Could I make it with any lammps commands? Note that I need to calculate VDOS for some certain group of atoms rather than the group all.

Thanks,

Kira Banks

2

The VACF has been discussed several times
on tne mail list. LAMMPS does not do it, b/c
if requires lots of old snapshots and thus memory.

The best way to do this is to dump the velocities
and post-process it.

Steve