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• W2946410014 abstract "Polydispersity and random sequences are ubiquitous features of polymers, and molecular dynamics simulations can help elucidate the impact of disorder in polymer systems. However, currently available packages for building polymer topologies do not enable the user to include randomness in a straightforward fashion. Here, we introduce Hoobas, a molecular builder package that easily handles polydispersity using a prototype-builder design pattern. This enables fast and easy building of systems comprised of thousands of distinct objects. It is written in the Python programming language, which ensures compatibility with a wide range of molecular dynamics packages and tools, as well as easy integration into most workflows." @default.
• W2946410014 created "2019-05-29" @default.
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• W2946410014 date "2019-09-01" @default.
• W2946410014 modified "2023-09-24" @default.
• W2946410014 title "Hoobas: A highly object-oriented builder for molecular dynamics" @default.
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• W2946410014 doi "https://doi.org/10.1016/j.commatsci.2019.05.003" @default.
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