How To Install gromacs-openmpi on Kali Linux

In this tutorial we learn how to install gromacs-openmpi on Kali Linux. gromacs-openmpi is Molecular dynamics sim, binaries for OpenMPI parallelization

Introduction

In this tutorial we learn how to install gromacs-openmpi on Kali Linux.

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 Kali Linux. 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 on Kali Linux first since aptitude is usually not installed by default on Kali Linux. 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 Kali Linux

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 Kali Linux, 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 Kali Linux 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

Dependencies

gromacs-openmpi have the following dependencies:

References

Summary

In this tutorial we learn how to install gromacs-openmpi package on Kali Linux using different package management tools: apt, apt-get and aptitude.