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 / G., Ciccotti; Ferrario, Mauro. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - STAMPA. - 30:(2004), pp. 787-793.

Blue moon approach to rare events

FERRARIO, Mauro
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.
30
787
793
Blue moon approach to rare events / G., Ciccotti; Ferrario, Mauro. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - STAMPA. - 30:(2004), pp. 787-793.
G., Ciccotti; Ferrario, Mauro
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/305132
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