Fast, approximation-free molecular simulation of the SPC/Fw water model using non-reversible Markov chains

Fast, approximation-free molecular simulation of the SPC/Fw water model using non-reversible Markov chains

In a world made of atoms, computer simulations of molecular systems such as proteins in water play an enormous role in science. Software packages for molecular simulation have been developed for decades. They all discretize Hamilton’s equations of motion and treat long-range potentials through cutof...

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Autors principals:	Höllmer, P, Maggs, AC, Krauth, W
Format:	Journal article
Idioma:	English
Publicat:	Nature Research 2024

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