The "Blue Moon" ensemble is a computationally efficient molecular dynamics method to estimate the rate constants of rare activated events when the process can be described by a reaction coordinate xi(r), a well-defined function in configuration space. By means of holonomic constraints a number of values of (r) can be prescribed along the relevant path to identify the "bottleneck" region first and to sample an ensemble of starting conditions to generate activated trajectories. These MD trajectories sample phase space according to a biased configurational distribution. With a suitable re-weighting of averages from such ensemble of trajectories one can characterize completely rare events.

Blue moon approach to rare events / Ciccotti, Giovanni; Ferrario, M.. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - 30:(2004), pp. 787-793. [10.1080/0892702042000270214]

Blue moon approach to rare events

CICCOTTI, Giovanni;
2004

Abstract

The "Blue Moon" ensemble is a computationally efficient molecular dynamics method to estimate the rate constants of rare activated events when the process can be described by a reaction coordinate xi(r), a well-defined function in configuration space. By means of holonomic constraints a number of values of (r) can be prescribed along the relevant path to identify the "bottleneck" region first and to sample an ensemble of starting conditions to generate activated trajectories. These MD trajectories sample phase space according to a biased configurational distribution. With a suitable re-weighting of averages from such ensemble of trajectories one can characterize completely rare events.
2004
01 Pubblicazione su rivista::01a Articolo in rivista
Blue moon approach to rare events / Ciccotti, Giovanni; Ferrario, M.. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - 30:(2004), pp. 787-793. [10.1080/0892702042000270214]
File allegati a questo prodotto
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/31659
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 61
  • ???jsp.display-item.citation.isi??? 59
social impact