# 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.

Return to index