How To Install gromacs on Debian 9
Introduction
In this tutorial we learn how to install gromacs on Debian 9.
What is gromacs
gromacs 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.
There are three methods to install gromacs on Debian 9. 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 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 using apt-get by running the following command:
sudo apt-get -y install gromacs
Install gromacs Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install gromacs using apt by running the following command:
sudo apt -y install gromacs
Install gromacs 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 gromacs using aptitude by running the following command:
sudo aptitude -y install gromacs
How To Uninstall gromacs on Debian 9
To uninstall only the gromacs package we can use the following command:
sudo apt-get remove gromacs
Uninstall gromacs And Its Dependencies
To uninstall gromacs and its dependencies that are no longer needed by Debian 9, we can use the command below:
sudo apt-get -y autoremove gromacs
Remove gromacs Configurations and Data
To remove gromacs configuration and data from Debian 9 we can use the following command:
sudo apt-get -y purge gromacs
Remove gromacs configuration, data, and all of its dependencies
We can use the following command to remove gromacs configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge gromacs
Dependencies
gromacs have the following dependencies:
References
Summary
In this tutorial we learn how to install gromacs package on Debian 9 using different package management tools: apt, apt-get and aptitude.