How To Install gromacs-mpich on Debian 9
Introduction
In this tutorial we learn how to install gromacs-mpich on Debian 9.
What is gromacs-mpich
gromacs-mpich 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 MPICH (v3) interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.
There are three methods to install gromacs-mpich 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-mpich 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-mpich using apt-get by running the following command:
sudo apt-get -y install gromacs-mpich
Install gromacs-mpich Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install gromacs-mpich using apt by running the following command:
sudo apt -y install gromacs-mpich
Install gromacs-mpich 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-mpich using aptitude by running the following command:
sudo aptitude -y install gromacs-mpich
How To Uninstall gromacs-mpich on Debian 9
To uninstall only the gromacs-mpich package we can use the following command:
sudo apt-get remove gromacs-mpich
Uninstall gromacs-mpich And Its Dependencies
To uninstall gromacs-mpich and its dependencies that are no longer needed by Debian 9, we can use the command below:
sudo apt-get -y autoremove gromacs-mpich
Remove gromacs-mpich Configurations and Data
To remove gromacs-mpich configuration and data from Debian 9 we can use the following command:
sudo apt-get -y purge gromacs-mpich
Remove gromacs-mpich configuration, data, and all of its dependencies
We can use the following command to remove gromacs-mpich configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge gromacs-mpich
Dependencies
gromacs-mpich have the following dependencies:
References
Summary
In this tutorial we learn how to install gromacs-mpich package on Debian 9 using different package management tools: apt, apt-get and aptitude.