How To Install python3-mdanalysis on Debian 12

Learn how to install python3-mdanalysis on Debian 12 with this tutorial. python3-mdanalysis is analyse molecular dynamics files and trajectories

Introduction

In this tutorial we learn how to install python3-mdanalysis on Debian 12.

What is `python3-mdanalysis`

python3-mdanalysis is:

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.

There are three methods to install python3-mdanalysis on Debian 12. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install python3-mdanalysis Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install python3-mdanalysis using apt-get by running the following command:

sudo apt-get -y install python3-mdanalysis

Install python3-mdanalysis Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install python3-mdanalysis using apt by running the following command:

sudo apt -y install python3-mdanalysis

Install python3-mdanalysis Using aptitude

If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Debian. Update apt database with aptitude using the following command.

sudo aptitude update

After updating apt database, We can install python3-mdanalysis using aptitude by running the following command:

sudo aptitude -y install python3-mdanalysis

How To Uninstall python3-mdanalysis on Debian 12

To uninstall only the python3-mdanalysis package we can use the following command:

sudo apt-get remove python3-mdanalysis

Uninstall python3-mdanalysis And Its Dependencies

To uninstall python3-mdanalysis and its dependencies that are no longer needed by Debian 12, we can use the command below:

sudo apt-get -y autoremove python3-mdanalysis

Remove python3-mdanalysis Configurations and Data

To remove python3-mdanalysis configuration and data from Debian 12 we can use the following command:

sudo apt-get -y purge python3-mdanalysis

Remove python3-mdanalysis configuration, data, and all of its dependencies

We can use the following command to remove python3-mdanalysis configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge python3-mdanalysis

Dependencies

python3-mdanalysis have the following dependencies:

References

Summary

In this tutorial we learn how to install python3-mdanalysis package on Debian 12 using different package management tools: apt, apt-get and aptitude.