Molecular Topology and Geometry

descriptionPublicationkeyboard_double_arrow_right Part of book or chapter of book , Other literature type 01 Jan 1977Publisher:Springer Berlin Heidelberg

Authors: Svetozar R. Niketić; Kjeld Rasmussen;

doi: 10.1007/978-3-642-93063-8_3

Molecular Topology and Geometry

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Abstract

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: (a) analysis of molecular topology, (b) generation of lists of interactions, and (c) building of molecular geometry.

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