ライブラリ登録: Guest
Begell Digital Portal Begellデジタルライブラリー 電子書籍 ジャーナル 参考文献と会報 リサーチ集
International Journal for Multiscale Computational Engineering
インパクトファクター: 1.016 5年インパクトファクター: 1.194 SJR: 0.554 SNIP: 0.82 CiteScore™: 2

ISSN 印刷: 1543-1649
ISSN オンライン: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v4.i5-6.120
pages 791-802

A Space-Time Multiscale Method for Molecular Dynamics Simulations of Biomolecules

Aiqin Li
Scientific Computational Research Center, Rensselaer Polytechnic Institute, Troy, NY 12180, USA
Haim Waisman
Department of Civil Engineering and Engineering Mechanics, Columbia University, New York, New York 10027, USA
Jacob Fish
Department of Civil Engineering and Engineering Mechanics, Columbia University, New York, 10025, USA

要約

A novel multiscale approach for molecular-dynamics simulations is developed. The goal of this method is to reduce the time cost of molecular-dynamics simulations without loss of accuracy in the quantities of interest. The proposed approach consists of the waveform relaxation scheme aimed at capturing the high-frequency motions and a coarse-scale solution in space and time aimed at resolving smooth features (in both space and time domains) of the system. The use of proper orthogonal decomposition (POD) modes at the coarse-grained level has been found to accelerate convergence of the waveform relaxation scheme. The accuracy and efficiency of this method are reported by applying it to a model problem of chain of α-D-glucopyranose monomers.


Articles with similar content:

A HYBRID GENERALIZED POLYNOMIAL CHAOS METHOD FOR STOCHASTIC DYNAMICAL SYSTEMS
International Journal for Uncertainty Quantification, Vol.4, 2014, issue 1
Michael Schick, Vincent Heuveline
COMPUTING GREEN'S FUNCTIONS FOR FLOW IN HETEROGENEOUS COMPOSITE MEDIA
International Journal for Uncertainty Quantification, Vol.3, 2013, issue 1
David A. Barajas-Solano, Daniel M. Tartakovsky
HOMOGENIZATION OF FIBER-REINFORCED COMPOSITES WITH RANDOM PROPERTIES USING THE LEAST-SQUARES RESPONSE FUNCTION APPROACH
International Journal for Multiscale Computational Engineering, Vol.9, 2011, issue 3
Marcin Kaminski
MACHINE LEARNING FOR TRAJECTORIES OF PARAMETRIC NONLINEAR DYNAMICAL SYSTEMS
Journal of Machine Learning for Modeling and Computing, Vol.1, 2020, issue 1
Maha Youssef, Roland Pulch
THE PREDICTION OF PLANE COUETTE FLOW FOR A FENEFLUID USING A REDUCED BASIS APPROXIMATION OF THE FOKKER-PLANCK EQUATION
International Journal for Multiscale Computational Engineering, Vol.9, 2011, issue 1
G. M. Leonenko, T. N. Phillips