Ensembler: a simple package for fast prototyping and teaching molecular simulations

Benjamin Ries, Stephanie M. Linker, David F. Hahn, Gerhard König, Sereina Riniker*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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 package increases shareability, comparability, and reproducibility of scientific code developments. Here, we describe the implementation and usage of the package and provide an application example for free-energy calculation. The code of Ensembler is freely available on GitHub at https://github.com/rinikerlab/Ensembler.

Original languageEnglish
Pages (from-to)560-564
Number of pages5
JournalJournal of Chemical Information and Modeling
Volume61
Issue number2
DOIs
Publication statusPublished - 29 Jan 2021

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