How To Install gromacs-mpi on Ubuntu 22.04
Introduction
In this tutorial we learn how to install gromacs-mpi on Ubuntu 22.04.
What is gromacs-mpi
gromacs-mpi is:
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.
This package contains only the core simulation engine with parallel support using the default MPI interface on the chosen architecture. It is suitable for nodes of a processing cluster, or for multiprocessor machines.
There are three methods to install gromacs-mpi on Ubuntu 22.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install gromacs-mpi Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install gromacs-mpi using apt-get by running the following command:
sudo apt-get -y install gromacs-mpi
Install gromacs-mpi Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install gromacs-mpi using apt by running the following command:
sudo apt -y install gromacs-mpi
Install gromacs-mpi 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 Ubuntu. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install gromacs-mpi using aptitude by running the following command:
sudo aptitude -y install gromacs-mpi
How To Uninstall gromacs-mpi on Ubuntu 22.04
To uninstall only the gromacs-mpi package we can use the following command:
sudo apt-get remove gromacs-mpi
Uninstall gromacs-mpi And Its Dependencies
To uninstall gromacs-mpi and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:
sudo apt-get -y autoremove gromacs-mpi
Remove gromacs-mpi Configurations and Data
To remove gromacs-mpi configuration and data from Ubuntu 22.04 we can use the following command:
sudo apt-get -y purge gromacs-mpi
Remove gromacs-mpi configuration, data, and all of its dependencies
We can use the following command to remove gromacs-mpi configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge gromacs-mpi
References
Summary
In this tutorial we learn how to install gromacs-mpi package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.
