Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations

Ensembler is a Python package that enables method prototyping using 1D and 2D model systems and allows deepening of the understanding of different molecular dynamics (MD) methods, starting from basic techniques to enhanced sampling and free-energy approaches. The ease of installing and using the pac...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-02, Vol.61 (2), p.560-564
Hauptverfasser:	Ries, Benjamin, Linker, Stephanie M, Hahn, David F, König, Gerhard, Riniker, Sereina
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry, Medicinal Chemistry, Multidisciplinary Computer Science Computer Science, Information Systems Computer Science, Interdisciplinary Applications Free energy Life Sciences & Biomedicine Molecular dynamics Pharmacology & Pharmacy Physical Sciences Prototyping Science & Technology Technology Two dimensional models
Online-Zugang:	Volltext
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