title: Self-guided Langevin dynamics via generalized Langevin equation.
abstract: Self-guided Langevin dynamics (SGLD) is a molecular simulation method that enhances conformational search and sampling via acceleration of the low frequency motions of the system. This acceleration is produced via introduction of a guiding force which breaks down the detailed-balance property of the dynamics, implying that some reweighting is necessary to perform equilibrium sampling. Here, we eliminate the need of reweighing and show that the NVT and NPT ensembles are sampled exactly by a new version of self-guided motion involving a generalized Langevin equation (GLE) in which the random force is modified so as to restore detailed-balance. Through the examples of alanine dipeptide and argon liquid, we show that this SGLD-GLE method has enhanced conformational sampling capabilities compared with regular Langevin dynamics (LD) while being of comparable computational complexity. In particular, SGLD-GLE is fully size extensive and can be used in arbitrarily large systems, making it an appealing alternative to LD. © 2015 Wiley Periodicals, Inc.
authors.affiliation: Laboratory of Computational Biology, National Heart, Lung, and Blood Institute (NHLBI), National Institutes of Health (NIH), Bethesda, Maryland, 20892.
authors.forename: Xiongwu
authors.initials: X
authors.lastname: Wu
authors.affiliation: Laboratory of Computational Biology, National Heart, Lung, and Blood Institute (NHLBI), National Institutes of Health (NIH), Bethesda, Maryland, 20892.
authors.forename: Bernard R
authors.initials: BR
authors.lastname: Brooks
authors.affiliation: Courant Institute of Mathematical Sciences, New York University, New York, New York, 10012.
authors.forename: Eric
authors.initials: E
authors.lastname: Vanden-Eijnden
mesh_terms: D000465:Algorithms; D001128:Argon / Q000737:chemistry*; D004151:Dipeptides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013816:Thermodynamics
chemical_list: D004151:Dipeptides; C002956:alanylalanine; D001128:Argon
keywords: canonical ensemble; conformational sampling; generalized Langevin equation; molecular simulation; self-guided Langevin dynamics