EnglishWe 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 xi (r), a well-defined function in configuration space, and we constrain the system at the bottleneck region by prescribing the value of xi (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. (C) 2000 Elsevier Science B.V. All rights reserved.
Rare events by constrained molecular dynamics / G., Ciccotti; Ferrario, Mauro. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - STAMPA. - 89(2000), pp. 1-18.
| Data di pubblicazione: | 2000 |
| Titolo: | Rare events by constrained molecular dynamics |
| Autore/i: | G., Ciccotti; Ferrario, Mauro |
| Autore/i UNIMORE: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/S0167-7322(00)90001-1 |
| Rivista: | |
| Volume: | 89 |
| Pagina iniziale: | 1 |
| Pagina finale: | 18 |
| Codice identificativo ISI: | WOS:000166429900001 |
| Codice identificativo Scopus: | 2-s2.0-0034479196 |
| Citazione: | Rare events by constrained molecular dynamics / G., Ciccotti; Ferrario, Mauro. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - STAMPA. - 89(2000), pp. 1-18. |
| Tipologia | Articolo su rivista |
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