Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

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Scalable molecular dynamics with NAMD

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GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems

Martin H. Schultz · SIAM Journal on Scientific and Statistical Computing · 1986 · 11.1K citations

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