Quer, J. and Donati, L. and Keller, B.G. and Weber, M. (2017) An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates. SIAM J. Sci. Comput. . pp. 119. ISSN 10648275 (print) (In Press)

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Abstract
In this article we propose an adaptive importance sampling scheme for dynamical quantities of high dimensional complex systems which are metastable. The main idea of this article is to combine a method coming from Molecular Dynamics Simulation, Metadynamics, with a theorem from stochastic analysis, Girsanov’s theorem. The proposed algorithm has two advantages compared to a standard estimator of dynamic quantities: firstly, it is possible to produce estimators with a lower variance and, secondly, we can speed up the sampling. One of the main problems for building importance sampling schemes for metastable systems is to find the metastable region in order to manipulate the potential accordingly. Our method circumvents this problem by using an assimilated version of the Metadynamics algorithm and thus creates a nonequilibrium dynamics which is used to sample the equilibrium quantities.
Item Type:  Article 

Additional Information:  SFB 1114 Preprint: 03/2017 / ZIBReport 
Subjects:  Mathematical and Computer Sciences > Mathematics > Applied Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  2125 
Deposited By:  Silvia Hoemke 
Deposited On:  06 Nov 2017 13:39 
Last Modified:  19 Dec 2017 11:22 
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