Simulated_Annealing - Often done very rapidly or omitted...

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2/24/11 1 Search for the Global Minimum with Simulated Annealing BIOL 7110 / CHEM 8901 / BIOL 4105 / CHEM 4804 February 22, 2011 Annealing Schedule Step Number Temperature Heating Cooling Equilibration Annealing Schedule Heating : Needed so that average potential energy of the oystem is typical of PE at the equilibration temperature Equilibration Needed so that the conformation is typical of conformations found at the equilibration temperature, and so that the distribution of potential energy is uniform throughout the structure Cooling Brings the system down to the bottom of a local Minimum energy well
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Unformatted text preview: Often done very rapidly or omitted Length of equilibration period depends on system size Assumption: the more slowly this is done, the more Likely the system is to arrive at a deep minimum (hopefully the global minimum) Optimistic!!! 2/24/11 2 Monte Carlo Simulations on Ten Atoms of Lennard-Jonesium Starting Configuration: E = -0.604 kcal/mol Goal : Find lowest energy conformation. MC History T=1 MC History T=1 2/24/11 3 MC History T=3 MC History T=3 MC History T=10 2/24/11 4 MC History T=10 MC History T=10 MC History T=10 2/24/11 5 MC History T=10 MC History T=10...
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This note was uploaded on 09/22/2011 for the course BIOL 7110 taught by Professor Steveharvey during the Spring '11 term at Georgia Institute of Technology.

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Simulated_Annealing - Often done very rapidly or omitted...

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