7. geom: Conformation Search

As described, geom can do global optimization of chemical clusters of both rigid and flexible structural units, including the conformation search of a single molecule. In geom: Global Optimization of Clusters, all clusters are treated as fully rigid ones. In this chapter, we will explicitly consider the flexibility of structure units. This feature is very useful in organic and medicine chemistry.

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Contents:

• 7.1. Flexibility
  • 7.1.1. topgen
  • 7.1.2. Set up Flexibility in Input Files
  • 7.1.3. Some Examples
• 7.2. Example: C6H12
• 7.3. Example: AIP (C37H59O8N8S+)