Computer Simulations Create ‘Shadow Work’ that Pushes Molecules

January 4, 2013

Digital computers approximate the analog world with finite sets of bits, so to represent the continuous passage of time they digitize time into small slices. In dynamic simulations of molecular systems this causes tiny errors to build up that can cause big headaches for scientists. In a forthcoming issue of Physical Review X, David Sivak and Gavin Crooks of the Lab’s Physical Biosciences Division and John Chodera of UC’s QB3 pinpoint the source of these tenacious errors – they call it “shadow work” — and come up with a way to separate the realistic aspects of a simulation from the artifacts of the computer method. More>

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