File: conf_search_tools.html

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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
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  <title>Ghemical User Documentation: Formula</title>
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<h1>2.1.11 Conformational Search Tools</h1>
   
<p>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:<br>
</p>
<ol>
  <li>Random Conformational Search : All rotatable bonds of a molecule are
randomly rotated, and a short Geometry Optimization is carried out.</li>
  <li>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).</li>
  <li>Monte Carlo Search : An another search method based on (partially)
random selection of acceptable conformations.</li>
</ol>
<p></p>
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