How To Install gromacs on CentOS 7
Introduction
In this tutorial we learn how to install gromacs on CentOS 7.
What is gromacs
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. This package provides single and double precision binaries. The documentation is in the package gromacs-common. mdrun has been compiled with thread parallellization, so it runs in parallel on shared memory systems. If you want to run on a cluster, you probably want to install one of the MPI parallellized packages. N.B. All binaries have names starting with g_, for example mdrun has been renamed to g_mdrun.
We can use yum or dnf to install gromacs on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install gromacs.
Install gromacs 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 using yum by running the following command:
sudo yum -y install gromacs
Install gromacs 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 using dnf by running the following command:
sudo dnf -y install gromacs
How To Uninstall gromacs on CentOS 7
To uninstall only the gromacs package we can use the following command:
sudo dnf remove gromacs
References
Summary
In this tutorial we learn how to install gromacs on CentOS 7 using yum and dnf.