The UTN program

We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an -dimensional torus, then the graph can be chosen of a particular form. The UTN software,...

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Bibliografiska uppgifter
Huvudskapare: Patrizia Rossi (auth)
Övriga skapare: Paolo Dapporto (auth), Paola Paoli (auth), Annalisa Guerri (auth)
Materialtyp: Elektronisk Bokavsnitt
Språk:icke-språkligt medium, ej tillämplig
Publicerad: Firenze University Press 2001
Serie:Electronica
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Sammanfattning:We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an -dimensional torus, then the graph can be chosen of a particular form. The UTN software, which implements the algorithm in this case, is described in detail. Finally we focus on applications: to show how UTN works, some examples are carried on in detail, with the additional support of graphical animation1 in the twodimensional case. The source code of the program and some data of the examples are available to the reader.
ISBN:88-8453-032-6
8884530326
Tillgång:Open Access