Geodesic
Adaptive Multilevel Splitting in Molecular Dynamics Simulations
David Aristoff1 ; Tony Lelièvre2 ; Christopher G. Mayne3 ; Ivan Teo3
1 Department of Mathematics, University of Minnesota, USA
2 CERMICS, École des Ponts ParisTech, France
3 Beckman Institute, University of Illinois at Urbana-Champaign, USA
ESAIM. Proceedings, Tome 48 (2015), pp. 215-225.

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Adaptive Multilevel Splitting (AMS) is a replica-based rare event sampling method that has been used successfully in high-dimensional stochastic simulations to identify trajectories across a high potential barrier separating one metastable state from another, and to estimate the probability of observing such a trajectory. An attractive feature of AMS is that, in the limit of a large number of replicas, it remains valid regardless of the choice of reaction coordinate used to characterize the trajectories. Previous studies have shown AMS to be accurate in Monte Carlo simulations. In this study, we extend the application of AMS to molecular dynamics simulations and demonstrate its effectiveness using a simple test system. Our conclusion paves the way for useful applications, such as molecular dynamics calculations of the characteristic time of drug dissociation from a protein target.
DOI : 10.1051/proc/201448009

David Aristoff 1 ; Tony Lelièvre 2 ; Christopher G. Mayne 3 ; Ivan Teo 3

1 Department of Mathematics, University of Minnesota, USA
2 CERMICS, École des Ponts ParisTech, France
3 Beckman Institute, University of Illinois at Urbana-Champaign, USA 
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David Aristoff; Tony Lelièvre; Christopher G. Mayne; Ivan Teo. Adaptive Multilevel Splitting in Molecular Dynamics Simulations. ESAIM. Proceedings, Tome 48 (2015), pp. 215-225. doi : 10.1051/proc/201448009. http://geodesic.mathdoc.fr/articles/10.1051/proc/201448009/

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