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Simulated Annealing

Simulated annealing is a special case of either MD (`quenched' MD), LD, or MC simulation, in which the temperature is gradually reduced during the simulation. Often, the system is first heated and then cooled. Thus, the system is given the opportunity to surmount energetic barriers in a search for conformations with energies lower than the local-minimum energy found by energy minimization. This improved equilibration can lead to more realistic simulations of dynamics at low temperature [6]. Of course, annealing is more expensive than energy minimization. Simulated annealing is often applied to potentials, $V(\vec{R})$, that include unphysical energy terms, as when annealing structures to reduce crystallographic R factors.

Simulated annealing can overcome barriers by heating and cooling the system.



Peter J. Steinbach 2010-11-15