Monte Carlo methods simulated annealing approach

Other methods which are applied to conformational analysis and to generating multiple conformations and which can be regarded as random or stochastic techniques, since they explore the conformational space in a non-deterministic fashion, arc genetic algorithms (GA) [137, 1381 simulation methods, such as molecular dynamics (MD) and Monte Carlo (MC) simulations 1139], as well as simulated annealing [140], All of those approaches and their application to generate ensembles of conformations arc discussed in Chapter II, Section 7.2 in the Handbook. 

The frameworks of molecular sieves are constructed from 4-connected TO4 tetrahedra. Deem and Newsam developed an approach to optimize an initially arbitrary T-atom configuration with respect to a cost function based on the T—T distances, T—T—T angles, and number of first-neighbor T-atoms, by simulated annealing using the Monte Carlo method.147,211 This method could be used to solve 4-connected crystal structures, as well as to predict unknown hypothetical structures. 

---