Packet annealing

D. Shalloway, Packet Annealing A Deterministic Method for Global Minimization. Application to Molecular Conformation, in Recent Advances in Global Optimization, C. A. Floudas and P. M. Pardalos, eds., Princeton Series in Computer Science, Princeton Univ. Press, Princeton, NJ, 1996, pp. 433-477. 

On cooling to room temperature after annealing, maraging steels transform completely to martensite. The as-annealed structure consists of packets of parallel lath-like martensite platelets arranged within a network of prior-austenite grain boundaries. The platelets have a high dislocation density but are not twinned. 

In Section II we show how characteristic packets and macrostate annealing can be used to efficiently compute thermodynamic integrals over complicated potentials, and in Section III we show how the same ideas can be used to efficiently compute intermacrostate transition rates. In Section IV we show how this approach can be adapted for analyzing macromolecular integrals and demonstrate it on the pentapeptide Met-enkephalin. We summarize and discuss the next steps to be taken in Section V. For simplicity we consider the evaluation of the conformational partition function Zc, but the method also applies to averages such as Eqs. (1.5). Although we focus on proteins, it should be possible to apply a similar approach to problems... 

The solution to the problem of finding initial conditions for solving the characteristic packet equations is to use an annealing procedure. The unique high-temperature characteristic packet can be found by solving Eqs. 

An important variation on the classical simulated annealing and potential smoothing methods is QMA. The system is represented quantum mechanically using wave packets," a variational wave function, or a diffusion MC approach" to solve the time-independent Schrddinger equation... 

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