The Morse potential is a simple model for the potential energy of atoms with a single parameter that determines the width of the potential well and allows a wide variety of materials to be modeled. Morse clusters are particularly important for applications, but their global optimization is also an extremely hard problem, highly relevant to methods that are to be applied to find the optimal configuration of a biomolecule. In particular, large values are very challenging and, until now, no unbiased global-optimization method has been able to detect all the (putative) global minima at = 14 for clusters with up to N = 80 atoms. In this paper we introduce some techniques for transforming the original Morse potential that allow us to increase considerably the efficiency in locating the known global minima and also to discover some new optimal clusters. These methods are promising candidates for application to the optimization of biomolecules.
THE GLOBAL OPTIMIZATION OF MORSE CLUSTERS BY POTENTIAL ENERGY TRANSFORMATIONS / J. DOYE; R. LEARY; M. LOCATELLI; F. SCHOEN. - In: INFORMS JOURNAL ON COMPUTING. - ISSN 1091-9856. - STAMPA. - 16:(2004), pp. 371-379.
THE GLOBAL OPTIMIZATION OF MORSE CLUSTERS BY POTENTIAL ENERGY TRANSFORMATIONS
SCHOEN, FABIO
2004
Abstract
The Morse potential is a simple model for the potential energy of atoms with a single parameter that determines the width of the potential well and allows a wide variety of materials to be modeled. Morse clusters are particularly important for applications, but their global optimization is also an extremely hard problem, highly relevant to methods that are to be applied to find the optimal configuration of a biomolecule. In particular, large values are very challenging and, until now, no unbiased global-optimization method has been able to detect all the (putative) global minima at = 14 for clusters with up to N = 80 atoms. In this paper we introduce some techniques for transforming the original Morse potential that allow us to increase considerably the efficiency in locating the known global minima and also to discover some new optimal clusters. These methods are promising candidates for application to the optimization of biomolecules.File | Dimensione | Formato | |
---|---|---|---|
InformsJOC2004.pdf
Accesso chiuso
Tipologia:
Versione finale referata (Postprint, Accepted manuscript)
Licenza:
Tutti i diritti riservati
Dimensione
168.69 kB
Formato
Adobe PDF
|
168.69 kB | Adobe PDF | Richiedi una copia |
I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.