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12.4.2 Conformational Search Limits

The MAXLEAF option controls how much of the search is executed. Each time CONGEN samples the last of the degrees of freedom, i.e., reaches the bottom of the search tree, the leaf count (variable LEAFNUM) is incremented. If MAXLEAF is specified, then the search is terminated when LEAFNUM equals or exceeds MAXLEAF.

The MAXNODE options controls how many search tree nodes are generated during a search. Once the number is exceeded, the search is stopped safely. MAXNODE can also be specified for each degree of freedom to limit the number of samples taken for any one partial conformation. This is useful when experimenting with the ALL sidechain option, see Sidechain Degree of Freedom.