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A Numerical Technique Based on Integrated RBFs for the System Evolution in Molecular Dynamics

N. Mai-Duy1, T. Tran-Cong1, N. Phan-Thien2
Computational Engineering and Science Research Centre, Faculty of Engineering and Surveying, University of Southern Queensland, Toowoomba, QLD 4350, Australia.
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Singapore.

Computer Modeling in Engineering & Sciences 2011, 79(3&4), 223-236. https://doi.org/10.3970/cmes.2011.079.223

Abstract

This paper presents a new numerical technique for solving the evolution equations in molecular dynamics (MD). The variation of the MD system is represented by radial-basis-function (RBF) equations which are constructed using integrated multiquadric basis functions and point collocation. The proposed technique requires the evaluation of forces once per time step. Several examples are given to demonstrate the attractiveness of the present implementation.

Keywords

molecular dynamics, time evolution equation, numerical solver, radial basis functions

Cite This Article

Mai-Duy, N., Tran-Cong, T., Phan-Thien, N. (2011). A Numerical Technique Based on Integrated RBFs for the System Evolution in Molecular Dynamics. CMES-Computer Modeling in Engineering & Sciences, 79(3&4), 223–236.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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