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A domain specific language for performance portable molecular dynamics algorithms

William Robert Saunders, James Grant and Eike Hermann Müller
Computer Physics Communications 224 119 (2018)
DOI: 10.1016/j.cpc.2017.11.006
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Fast Nosé–Hoover thermostat: molecular dynamics in quasi-thermodynamic equilibrium

Dominik Sidler and Sereina Riniker
Physical Chemistry Chemical Physics 21 (11) 6059 (2019)
DOI: 10.1039/C8CP06800C
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