How To Install python3-parmed on Debian 12
Introduction
In this tutorial we learn how to install python3-parmed on Debian 12.
What is python3-parmed
python3-parmed is:
ParmEd is a package designed to facilitate creating and easily manipulating molecular systems that are fully described by a common classical force field. Supported force fields include Amber, CHARMM, AMOEBA, and several others that share a similar functional form (e.g., GROMOS).
ParmEd is capable of reading and writing to a wide array of different file formats, like the Amber topology and coordinate files, CHARMM PSF, parameter, topology, and coordinate files, Tinker parameter, topology, and coordinate files, and many others. The expressive central data structure (the ‘Structure’ class) makes it easy to quickly and safely manipulate a chemical system, its underlying topology, and force field parameters describing its potential energy function.
There are two parts of ParmEd – a documented API that one can incorporate into their own Python scripts and programs, and a GUI/CLI pair of programs that provides a means to quickly perform various modifications to chemical systems for rapid prototyping.
The API also provides bindings to the OpenMM library, permitting one to carry out full molecular dynamics investigations using ParmEd on high-performant hardware, like AMD and NVidia GPUs.
There are three methods to install python3-parmed 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-parmed 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-parmed using apt-get by running the following command:
sudo apt-get -y install python3-parmed
Install python3-parmed Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install python3-parmed using apt by running the following command:
sudo apt -y install python3-parmed
Install python3-parmed 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-parmed using aptitude by running the following command:
sudo aptitude -y install python3-parmed
How To Uninstall python3-parmed on Debian 12
To uninstall only the python3-parmed package we can use the following command:
sudo apt-get remove python3-parmed
Uninstall python3-parmed And Its Dependencies
To uninstall python3-parmed and its dependencies that are no longer needed by Debian 12, we can use the command below:
sudo apt-get -y autoremove python3-parmed
Remove python3-parmed Configurations and Data
To remove python3-parmed configuration and data from Debian 12 we can use the following command:
sudo apt-get -y purge python3-parmed
Remove python3-parmed configuration, data, and all of its dependencies
We can use the following command to remove python3-parmed configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge python3-parmed
Dependencies
python3-parmed have the following dependencies:
References
Summary
In this tutorial we learn how to install python3-parmed package on Debian 12 using different package management tools: apt, apt-get and aptitude.
