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Anisha Shakya
첨단연성물질 연구단
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Hoobas: A highly object-oriented builder for molecular dynamics

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Title
Hoobas: A highly object-oriented builder for molecular dynamics
Author(s)
Martin Girard; Ali Ehlen; Anishya Shakya; Tristan Bereau; Monica Olvera de la Cruz
Publication Date
2019-09
Journal
COMPUTATIONAL MATERIALS SCIENCE, v.167, no., pp.25 - 33
Publisher
ELSEVIER SCIENCE BV
Abstract
© 2019 Elsevier B.V. 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
URI
https://pr.ibs.re.kr/handle/8788114/5959
ISSN
0927-0256
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > Journal Papers (저널논문)
Files in This Item:
2019_Anisha_Comp.Mater.Sci._Hoobas A highly object-oriented builder for molecular dynamics.pdfDownload

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