pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield

Python Submitted 29 February 2020Published 13 April 2020
Review

Editor: @richardjgowers (all papers)
Reviewers: @dotsdl (all reviews), @rmeli (all reviews), @amandadumi (all reviews)

Authors

Travis Hesketh (0000-0002-0502-9596)

Citation

Hesketh, T., (2020). pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield. Journal of Open Source Software, 5(48), 2157, https://doi.org/10.21105/joss.02157

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python computational chemistry chemistry molecular dynamics

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ISSN 2475-9066