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Paquet : python3-mdanalysis (2.0.0+dfsg1-4build1)

analyse molecular dynamics files and trajectories

MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is widely used in the scientific community and is written by scientists for scientists.

MDAnalysis allows one to read particle-based trajectories (including individual coordinate frames such as biomolecules in the PDB format) and access the atomic coordinates through NumPy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, powerful atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.

It works with a wide range of popular simulation packages including Gromacs, Amber, NAMD, CHARMM, DL_Poly, HooMD, LAMMPS and many others — see the lists of supported trajectory formats and topology formats. MDAnalysis also includes widely used analysis algorithms in the MDAnalysis.analysis module.

The MDAnalysis project uses an open governance model and is fiscally sponsored by NumFOCUS.

This package installs the library for Python 3.

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Architecture Taille du paquet Espace occupé une fois installé Fichiers
amd64 1 194,0 ko5681 ko [liste des fichiers]
arm64 1 230,7 ko5376 ko [liste des fichiers]
armhf 1 133,5 ko4673 ko [liste des fichiers]
ppc64el 1 283,0 ko6416 ko [liste des fichiers]