Dear all,

Does anybody know a simple relation between the frequency (X-axis) of power spectrum of velocity autocorrelation function produced as a result of Molecular Dynamics run analysis with Forcite and parameters of the run? In other words, to get, say, frequencies in the range of 0-4000 cm-1 on the graph, how should I set the parameters of the MD run (i.e. number of frames, time step etc.)? I know that Fourier Transform is involved in conversion from velosity autocorrelation function into its power spectrum and the frequency range it is somehow related to the parameters of MD run, but cannot figure out how should I choose the MD run parameters to get right frequency range in the end...

Thank you!