Molecular insights into the effects of surface property and pore size of non-swelling clay on methane hydrate formation

Molecular dynamics with coupling to an external bath

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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

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Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

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A molecular dynamics method for simulations in the canonical ensemble

Shūichi Nosé · Molecular Physics · 1984 · 10.1K citations

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