Mai-Duy, N. and Tran-Cong, T. and Phan-Thien, N. (2011) A numerical technique based on integrated RBFs for the system evolution in molecular dynamics. CMES: Computer Modeling in Engineering and Sciences, 79 (4). pp. 223-236. ISSN 1526-1492
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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.
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