Temperature control, simulated annealing

Simulated annealing requires the control of the temperature during molecular dynamics. The three most commonly used methods are velocity scaling, Langevin dynamics, and temperature coupling. 

The effective use of temperature as a control factor in the Metropolis Monte Carlo process is the most important factor for the success of simulated annealing method. This has inspired an attempt to exploit temperature in a new way. Von Freyberg [21] has proposed a Simulated Shocking protocol for the efficient search for conformations of polypeptides. In this protocol, the temperature jumps between a very low (T = 5 K) and very high temperature... 

Another strategy to circumvent to be trapped in a local optimum is simulated annealing (SA). Annealing is a process in which a solid material is first melted and then allowed to cool by slowly decreasing the temperature. In contrast to conventional, local optimization methods, in SA steps are allowed in a direction that yields inferior solutions. To control these steps, a probability function that originates from Metropolis work in statistical thermodynamics is exploited. 

Simulated annealing requires the control of the temperature during molecular dynamics. The three most commonly used methods are velocity scaling, Langevin dynamics, and temperature coupling. The current temperature Tcurr is computed from the kinetic energy ( dn = I]" 5W i(9r,/3r) ) of the molecular dynamics simulation ... 

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