gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support

Gmxapi provides an integrated, native Python API for both standard and advanced molecular dynamics simulations in GROMACS. The Python interface permits multiple levels of integration with the core GROMACS libraries, and legacy support is provided via an interface that mimics the command-line syntax,...

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Detalles Bibliográficos
Autores principales: Irrgang, M. Eric, Davis, Caroline, Kasson, Peter M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8880871/
https://www.ncbi.nlm.nih.gov/pubmed/35157693
http://dx.doi.org/10.1371/journal.pcbi.1009835

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