We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ξ(r), a well-defined function in configuration space, and we constrain the system at the `bottleneck' region by prescribing the value of ξ(r). MD trajectories sample phase space according to a biased configurational distribution and averages can be taken from such a new Blue Moon ensemble, with suitable reweighting, to study rare events.

Rare events by constrained molecular dynamics / Ciccotti, Giovanni; M., Ferrario. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 89:1-3(2000), pp. 1-18. [10.1016/s0167-7322(00)90001-1]

Rare events by constrained molecular dynamics

CICCOTTI, Giovanni;
2000

Abstract

We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ξ(r), a well-defined function in configuration space, and we constrain the system at the `bottleneck' region by prescribing the value of ξ(r). MD trajectories sample phase space according to a biased configurational distribution and averages can be taken from such a new Blue Moon ensemble, with suitable reweighting, to study rare events.
2000
01 Pubblicazione su rivista::01a Articolo in rivista
Rare events by constrained molecular dynamics / Ciccotti, Giovanni; M., Ferrario. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 89:1-3(2000), pp. 1-18. [10.1016/s0167-7322(00)90001-1]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/33289
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