> The more time between adjacent snapshots, the less correlated the results
will be (and therefore, the more statistically significant they will be).
So there are two possible choices that might strengthen the statistics of a
given MM/PBSA calculation, right? One can include more snapshots in total,
thus sampling more total states of the protein, and one can perform more
simulation so that one's snapshots may be better spaced out, to diminish
inter-snapshot correlation. What's the conventional wisdom to balance these
two competing aims? That is, suppose you're already doing as much
simulation in all as your computational resources make possible. Provided
that constraint--be it 10 ns, 100 ns, or 1 us--how do you optimize snapshot
number vs. correlation?
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Received on Wed Mar 09 2016 - 01:30:04 PST
