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Simulated annealing starting temperature

Otieriched dynam ics can trap structures in local minima. I o prevent this problem, you can cool the system slowly to room temperature or some appropriate lower temperature. I heu run room letTiperature m olecti lar dyn am ics sim ulation s to search for con formations that have lower energies, closer to the starting structure. Cooling a structure slowly is called simulated annealing. [Pg.79]

Fig. 3.2. a Distribution of curvature in the simulation box during the three stages (random starting configuration, after equilibration and at the end of simulated annealing) of a simulated annealing run with c0 = 10. T denotes the temperature, b Final distribution of curvature for two different goal curvatures c0. [Pg.66]


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