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The UTN program

  • Paolo Dapporto,
  • Paola Paoli,
  • Patrizia Rossi,
  • Annalisa Guerri,

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.

  • Keywords:
  • Chimica,
  • Informatica,
  • Sito web scientifico,
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Paolo Dapporto

University of Florence, Italy

Paola Paoli

University of Florence, Italy - ORCID: 0000-0002-2408-4590

Patrizia Rossi

University of Florence, Italy

Annalisa Guerri

University of Florence, Italy - ORCID: 0000-0001-6265-7874

SITO WEB
  • Publication Year: 2001
  • eISBN: 88-8453-032-6
  • Content License: CC BY-ND 4.0
  • © 2001 Author(s)

PDF
  • Publication Year: 2001
  • Pages: 0

XML
  • Publication Year: 2001
  • eISBN: 978-88-9273-949-9
  • Content License: CC BY-ND 4.0
  • © 2001 Author(s)

Bibliographic Information

Book Title

The UTN program

Authors

Paolo Dapporto, Paola Paoli, Patrizia Rossi, Annalisa Guerri

Peer Reviewed

Publication Year

2001

Copyright Information

© 2001 Author(s)

Content License

CC BY-ND 4.0

Metadata License

CC0 1.0

Publisher Name

Firenze University Press

DOI

10.36253/88-8453-032-6

eISBN (pdf)

eISBN (web)

88-8453-032-6

eISBN (xml)

978-88-9273-949-9

Series Title

Electronica

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