The strategy in the conformational analysis is to use a search algorithm to generate a series of initial conformations. In turn, each of these is then subjected to energy minimisation to derive the associated minimum energy structure.

Systematic search is one way to generate conformations. In the Systematic search method, conformations are generated by systematically assigning values to the torsion angles of the rotatable bonds in the molecule. Each torsion angle is restricted to a predetermined set of possible values. Each initial structure is then energy minimized, and the stable conformations are enumerated. The advantage of this method is that all the global and local minima will be found as long as the step-size in the torsional angle is not too large. The “difficulty” of a systematic search can be related to the number of structures to be energy minimized. For linear acyclic systems, the difficulty is 6N, where N is the number of flexible torsions present. Systematic methods are very difficult to apply to molecules with more than 7 or 8 flexible torsional angles because the number of initial structures generated becomes enormous, and the amount of CPU time to energy minimize each becomes prohibitive. The other methods for conformational analysis are the Random search method, Distance Geometry.