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Details van artikel 16 van 43 gevonden artikelen
| Titel: |
Improving the sampling efficiency of Monte Carlo molecular simulations: an evolutionary approach |
| Auteur: |
LEBLANC, BENOIT BRAUNSCHWEIG, BERTRAND TOULHOAT, HERVE LUTTON, EVELYNE |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 101 (2003) nr. 22 pagina's 3293-3308 |
| Jaar: |
2003-11-20 |
| Inhoud: |
We present a new approach in order to improve the convergence of Monte Carlo (MC) simulations of molecular systems belonging to complex energetic landscapes: the problem is redefined in terms of the dynamic allocation of MC move frequencies depending on their past efficiency, measured with respect to a relevant sampling criterion. We introduce various empirical criteria with the aim of accounting for the proper convergence in phase space sampling. The dynamic allocation is performed over parallel simulations by means of a new evolutionary algorithm involving 'immortal' individuals. The method is bench marked with respect to conventional procedures on a model for melt linear polyethylene. We record significant improvement in sampling efficiencies, thus in computational load, while the optimal sets of move frequencies are liable to allow interesting physical insights into the particular systems simulated. This last aspect should provide a new tool for designing more efficient new MC moves. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 16 van 43 gevonden artikelen
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