[MMTK] Estimating error in the calculated vibrational density of states

Nitin kumar.nitin at gmail.com
Wed Apr 18 20:16:47 UTC 2012


Hi all,

I have been calculating the vibrational density of states (VDOS) of water
systems. Since the MD simulations are not infinitely long there must be
some kind of noise that gets introduced in calculating the VDOS. I was
wondering if there is some way (any method/reference) to estimate this
noise/error so that when one reports the VDOS then an error bar can be
placed.

Thank You.

best,
nitin
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