Molecular Topology and Geometry

  • Svetozar R. Niketić
  • Kjeld Rasmussen
Part of the Lecture Notes in Chemistry book series (LNC, volume 3)


Three main topics will be considered in this chapter, each of then corresponding to one of three major computing steps preceeding the calculation and minimisation of molecular potential energy and, therefore, all other calculations under the programming system:
  1. (a)

    analysis of molecular topology,

  2. (b)

    generation of lists of interactions, and

  3. (c)

    building of molecular geometry.



Torsional Angle Coordination Compound Local Coordinate System Chelate Ring Chain Atom 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin · Heidelberg 1977

Authors and Affiliations

  • Svetozar R. Niketić
  • Kjeld Rasmussen

There are no affiliations available

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