ABCluster

Contents:

  • 1. Introduction
  • 2. Theoretical Background
  • 3. atom: Atomic Clusters Using Force Fields
  • 4. rigidmol: Rigid Molecular Clusters Using Force Fields
  • 5. isomer: Atomic Clusters Using General Methods
  • 6. geom: Global Optimization of Clusters
  • 7. geom: Conformation Search
    • 7.1. Flexibility
    • 7.2. Example: C6H12
    • 7.3. Example: AIP (C37H59O8N8S+)
  • 8. Appendix
ABCluster
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  • 7. geom: Conformation Search
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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.


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+)
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© Copyright 2021, Jun Zhang.

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