I plan to calculate (from the velocity correlations) the frequency
distribution (density of states) of each trajectory, then calculate the
final frequency distribution by summing all plots with equal weight and
normalize, which would be the same as averaging over all the dos plots.
AP
From: case <case.biomaps.rutgers.edu>
Date: Wed, 12 May 2010 10:32:06 -0400
It may depend on what you are planning to use the "average" trajectory
for, but generally, the average of the beads has no (little?) meaning.
Quantum dynamics is a complex subject, and it's hard to give a short
answer, especially without knowing what you plan to do with the average
trajectory once you have computed it. If you are interested in
time-dependent
behavior (e.g. time-correlation functions) please see sections 5.2 to 5.4
of the Users' Manual.
....good luck....dac
On Tue, May 11, 2010, aapeters.ncsu.edu wrote:
> Would I be wrong if I obtained an average PIMD trajectory by an equally
weighted average over the trajectories of the PIMD beads?
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Received on Tue Oct 05 2010 - 13:00:04 PDT
