How To Install gromacs-openmpi on Ubuntu 18.04
Introduction
In this tutorial we learn how to install gromacs-openmpi on Ubuntu 18.04.
What is gromacs-openmpi
gromacs-openmpi 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 OpenMPI interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.
There are three methods to install gromacs-openmpi on Ubuntu 18.04. 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-openmpi 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-openmpi using apt-get by running the following command:
sudo apt-get -y install gromacs-openmpi
Install gromacs-openmpi Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install gromacs-openmpi using apt by running the following command:
sudo apt -y install gromacs-openmpi
Install gromacs-openmpi 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-openmpi using aptitude by running the following command:
sudo aptitude -y install gromacs-openmpi
How To Uninstall gromacs-openmpi on Ubuntu 18.04
To uninstall only the gromacs-openmpi package we can use the following command:
sudo apt-get remove gromacs-openmpi
Uninstall gromacs-openmpi And Its Dependencies
To uninstall gromacs-openmpi and its dependencies that are no longer needed by Ubuntu 18.04, we can use the command below:
sudo apt-get -y autoremove gromacs-openmpi
Remove gromacs-openmpi Configurations and Data
To remove gromacs-openmpi configuration and data from Ubuntu 18.04 we can use the following command:
sudo apt-get -y purge gromacs-openmpi
Remove gromacs-openmpi configuration, data, and all of its dependencies
We can use the following command to remove gromacs-openmpi configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge gromacs-openmpi
References
Summary
In this tutorial we learn how to install gromacs-openmpi package on Ubuntu 18.04 using different package management tools: apt, apt-get and aptitude.
