Monte Carlo molecular simulations with FEASST version 0.25.1 DOI
Harold W. Hatch, Daniel W. Siderius,

Vincent K. Shen

и другие.

The Journal of Chemical Physics, Год журнала: 2024, Номер 161(9)

Опубликована: Сен. 5, 2024

FEASST is an open-source Monte Carlo software package for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation biological materials, colloids, polymers, ionic liquids, and adsorption porous networks. We highlight some of the unique features available FEASST, such as flat-histogram grand canonical ensemble, Gibbs Mayer-sampling simulations with support anisotropic models parallelization prefetching. also discuss how challenges supporting a variety algorithms were overcome by object-oriented design. allows others extend classes, improves interoperability, inspired LAMMPS classes user packages. article describes version 0.25.1 benchmarks, compilation instructions, introductory tutorials running, restarting, testing simulations, guidelines, design strategies, alternative interfaces, test-driven development strategy.

Язык: Английский

Monte Carlo molecular simulations with FEASST version 0.25.1 DOI
Harold W. Hatch, Daniel W. Siderius,

Vincent K. Shen

и другие.

The Journal of Chemical Physics, Год журнала: 2024, Номер 161(9)

Опубликована: Сен. 5, 2024

FEASST is an open-source Monte Carlo software package for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation biological materials, colloids, polymers, ionic liquids, and adsorption porous networks. We highlight some of the unique features available FEASST, such as flat-histogram grand canonical ensemble, Gibbs Mayer-sampling simulations with support anisotropic models parallelization prefetching. also discuss how challenges supporting a variety algorithms were overcome by object-oriented design. allows others extend classes, improves interoperability, inspired LAMMPS classes user packages. article describes version 0.25.1 benchmarks, compilation instructions, introductory tutorials running, restarting, testing simulations, guidelines, design strategies, alternative interfaces, test-driven development strategy.

Язык: Английский

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