We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the position-dependent diffusion profiles governing the Langevin dynamics are expressed as explicit averages over the input trajectories. The proposed strategy is applicable to cases when the input trajectories are generated by subjecting the system to a external time-dependent force (as opposed to canonically-equilibrated trajectories). Secondly, it provides an explicit control on the statistical uncertainty of the drift and diffusion profiles. These features lend to the possibility of designing the external force driving the system so to maximize the accuracy of the drift and diffusions profile throughout the phase space of interest. Quantitative criteria are also provided to assess {em a posteriori} the satisfiability of the requisites for applying the method, namely the Markovian character of the stochastic dynamics of the collective variables.

Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations / Micheletti, C.; Bussi, G.; Laio, A.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 129:7(2008), pp. 074105.1-074105.8. [10.1063/1.2969761]

Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations

Micheletti, C.;Bussi, G.;Laio, A.
2008-01-01

Abstract

We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the position-dependent diffusion profiles governing the Langevin dynamics are expressed as explicit averages over the input trajectories. The proposed strategy is applicable to cases when the input trajectories are generated by subjecting the system to a external time-dependent force (as opposed to canonically-equilibrated trajectories). Secondly, it provides an explicit control on the statistical uncertainty of the drift and diffusion profiles. These features lend to the possibility of designing the external force driving the system so to maximize the accuracy of the drift and diffusions profile throughout the phase space of interest. Quantitative criteria are also provided to assess {em a posteriori} the satisfiability of the requisites for applying the method, namely the Markovian character of the stochastic dynamics of the collective variables.
2008
129
7
1
8
074105
https://arxiv.org/abs/0805.3606
Micheletti, C.; Bussi, G.; Laio, A.
File in questo prodotto:
File Dimensione Formato  
JChemPhys_129_074105.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 379.87 kB
Formato Adobe PDF
379.87 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

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/20.500.11767/12507
Citazioni
  • ???jsp.display-item.citation.pmc??? 3
  • Scopus 39
  • ???jsp.display-item.citation.isi??? 36
social impact