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Self‐guided L angevin dynamics via generalized L angevin equation
Author(s) -
Wu Xiongwu,
Brooks Bernard R.,
VandenEijnden Eric
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24015
Subject(s) - langevin dynamics , molecular dynamics , acceleration , dynamics (music) , sampling (signal processing) , statistical physics , physics , langevin equation , classical mechanics , quantum mechanics , detector , acoustics , optics
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.