How To Install gromacs-openmpi on CentOS 7

Introduction

In this tutorial we learn how to install gromacs-openmpi on CentOS 7.

What is gromacs-openmpi

GROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for bio-molecules like proteins, but the extremely high performance means it is used also in several other field like polymer chemistry and solid state physics. mdrun has been compiled with thread parallellization (for running on a single node) and with Open MPI (for running on multiple nodes). This package single and double precision binaries and libraries.

We can use yum or dnf to install gromacs-openmpi on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install gromacs-openmpi.

Install gromacs-openmpi on CentOS 7 Using yum

Update yum database with yum using the following command.

sudo yum makecache

After updating yum database, We can install gromacs-openmpi using yum by running the following command:

sudo yum -y install gromacs-openmpi

Install gromacs-openmpi on CentOS 7 Using dnf

If you don’t have dnf installed you can install DNF on CentOS 7 first. Update yum database with dnf using the following command.

sudo dnf makecache

After updating yum database, We can install gromacs-openmpi using dnf by running the following command:

sudo dnf -y install gromacs-openmpi

How To Uninstall gromacs-openmpi on CentOS 7

To uninstall only the gromacs-openmpi package we can use the following command:

sudo dnf remove gromacs-openmpi

References

• gromacs-openmpi website

Summary

In this tutorial we learn how to install gromacs-openmpi on CentOS 7 using yum and dnf.