Hatch, H.
, Siderius, D.
and Shen, V.
(2024),
Monte Carlo molecular simulations with FEASST version 0.25.1, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0224283, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958053
(Accessed November 20, 2024)
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Monte Carlo molecular simulations with FEASST version 0.25.1
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Abstract
FEASST is an open-source Monte Carlo software for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation in biological materials, colloids, polymers, ionic liquids and adsorption in porous networks. We highlight some of the unique features available in FEASST, such as flat-histogram grand canonical ensemble, Gibbs ensemble and Mayer-sampling simulations with support for anisotropic models and parallelization with flat-histogram and prefetching. We also discuss how the challenges of supporting a variety of Monte Carlo algorithms were overcome by an object-oriented design which also allows others to extend classes, as inspired by LAMMPS classes and user packages, and improves software interoperability. This article describes version 0.25.1 with benchmarks, compilation instructions, and introductory tutorial for running, restarting and testing simulations, user guidelines, software design strategies, alternative interfaces and the test-driven development strategy.Citation
The Journal of Chemical Physics
Volume
161
Issue
9
Pub Type
Journals
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Created September 5, 2024, Updated September 9, 2024