Molecular Topology and Geometry
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:
analysis of molecular topology,
generation of lists of interactions, and
building of molecular geometry.
KeywordsCobalt Proline Sine Cyclohexane Deuterium
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© Springer-Verlag Berlin · Heidelberg 1977