2.1.11 Conformational Search Tools

The Geometry Optimization procedure only is capable to find the nearest local minimum energy structure. To search for lower-energy minima, the following conformational search tools are available:

  1. Random Conformational Search : All rotatable bonds of a molecule are randomly rotated, and a short Geometry Optimization is carried out.
  2. Systematic Conformational Search : Similar to above, but the bonds are rotated in a systematical rather than random manner, making it possible to exhaustively search all possible conformations (however there is a practical limit of around 6 rotatable bonds because of rapidly increasing computational costs).
  3. Monte Carlo Search : An another search method based on (partially) random selection of acceptable conformations.



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