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.
- Parole chiave:
- Chimica,
- Informatica,
- Sito web scientifico,
- DOI: 10.36253/88-8453-032-6
- Collana: Electronica
- Comitato scientifico: Consiglio Editoriale FUP 2000-2003
- Lingua: Inglese
- Argomento: Chimica Informatica
- Visita il sito web
-
- © 2001 Author(s)
- CC BY-ND 4.0
University of Florence, Italy
University of Florence, Italy - ORCID: 0000-0002-2408-4590
University of Florence, Italy
University of Florence, Italy - ORCID: 0000-0001-6265-7874
- Anno di pubblicazione: 2001
- eISBN: 88-8453-032-6
- Licenza d'uso: CC BY-ND 4.0
- © 2001 Author(s)
- Anno di pubblicazione: 2001
- eISBN: 978-88-9273-949-9
- Licenza d'uso: CC BY-ND 4.0
- © 2001 Author(s)
Informazioni bibliografiche
Titolo del libro
The UTN program
Autori
Paolo Dapporto, Paola Paoli, Patrizia Rossi, Annalisa Guerri
Opera sottoposta a peer review
Anno di pubblicazione
2001
Copyright
© 2001 Author(s)
Licenza d'uso
Licenza dei metadati
Editore
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
Collana
Electronica
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