i-PI 2.0: A universal force engine for advanced molecular simulations

Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemyslaw Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Michele Ceriotti. i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications, 236:214-223, 2019. [doi]

Authors

Venkat Kapil

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Mariana Rossi

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Ondrej Marsalek

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Riccardo Petraglia

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Yair Litman

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Thomas Spura

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Bingqing Cheng

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Alice Cuzzocrea

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Robert H. Meißner

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David M. Wilkins

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Benjamin A. Helfrecht

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Przemyslaw Juda

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Sébastien P. Bienvenue

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Wei Fang

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Jan Kessler

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Igor Poltavsky

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Steven Vandenbrande

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Jelle Wieme

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Michele Ceriotti

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