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ADAPTIVE MULTILEVEL SPLITTING IN MOLECULAR DYNAMICS SIMULATIONS

Abstract : 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.
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https://hal.inria.fr/hal-00959109
Contributor : Ivan Teo <>
Submitted on : Monday, March 17, 2014 - 5:46:35 PM
Last modification on : Saturday, February 27, 2021 - 4:02:05 PM
Long-term archiving on: : Tuesday, June 17, 2014 - 10:41:32 AM

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  • HAL Id : hal-00959109, version 1

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David Aristoff, Tony Lelièvre, Christopher G. Mayne, Ivan Teo. ADAPTIVE MULTILEVEL SPLITTING IN MOLECULAR DYNAMICS SIMULATIONS. 2014. ⟨hal-00959109⟩

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