From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Tue Oct 14 2008 - 16:00:24 CDT
> I would love using dG (cum. aver.), but is it really a good measure for
> convergence? Assume a system got stuck into a local minimum and only at the
> very end of the equilibration phase, it leaves that local minimum. This will
> not show up in a cum. average quantity. Are mere energy values any better to
> check for convergence? (I doubt because these numbers are soo large).
Actually, by this standard, there is no good measure for convergence
of any quantity from a simulation, or rather, there is no good measure
based solely on data from the simulation itself. In practice, though,
local convergence can be probed by statistical methods (like bootstrap
or jackknife algorithms). But I agree that this is not the final
answer to the question: "what is the significance of my simulation
data?". That can only be appraised with some physical intuition and
knowledge of the system. That's why we are still in business...
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