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:
- Random Conformational Search : All rotatable bonds of a molecule are
randomly rotated, and a short Geometry Optimization is carried out.
- 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).
- Monte Carlo Search : An another search method based on (partially)
random selection of acceptable conformations.
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