Structural and dynamic descriptors for liquids

The nature and frequency of MC moves can be devised and regulated by the operator, by appropriate instructions to the computer. For an approximate order of magnitude, it may be stated that at the time of writing an upper borderline MC simulation runs on a computational box with 10 atoms for some 10 moves, but significant physicochemical information can also be obtained from much smaller systems and less moves. 

Evolutionary simulation, that is, molecular simulation that explores a large part of configurational space, like MC or MD, has an incredibly vast range of chemical applications the optimization of conformation in single macromolecules such as 

The methods and procedures for the systematic analysis of the output of evolutionary simulations will now be reviewed. This output consists of extremely long lists of numbers, with a consequent occupation of computer disk space. Some standard procedures will be reviewed, but trajectory analysis is an enterprise that depends on the particular kind of chemical problem at hand, and specific functions for time-dependent analysis are often left to the inventive power of the operator. 

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