Optimization procedures, distance geometry

Numerical methods. Computer-intensive numerical methods like quantum mechanics, molecular mechanics, or distance geometry [8] do not normally fall into the scope of automatic model builders. However, some model builders have built-in fast geometry optimization procedures or make use of distance geometry in order to generate fragment conformations. 

Numerical methods. Quantum mechanical calculations, molecular mechanics, and distance geometry (DG) are summarized under numerical methods because they are based on extensive numerical optimization procedures often requiring substantial computation times (QMMM > DG). Although quantum mechanical or molecular mechanics programs need a reasonable starting... 

As already mentioned in Sec. 5.1.1, ConFirm s best mode uses a distance geometry approach to generate initial conformations for a subsequent geometry optimization and energy minimization step. Thus, also the cyclical portions are fully included in the search procedure and are not taken from a library of predefined ring geometries. 

---