How To Install gromacs on Rocky Linux 8
Introduction
In this tutorial we learn how to install gromacs on Rocky Linux 8.
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 Rocky Linux 8. In this tutorial we discuss both methods but you only need to choose one of method to install gromacs.
Install gromacs on Rocky Linux 8 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
After updating yum database, We can install gromacs using dnf by running the following command:
sudo dnf -y install gromacs
Install gromacs on Rocky Linux 8 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
After updating yum database, We can install gromacs using yum by running the following command:
sudo yum -y install gromacs
How To Uninstall gromacs on Rocky Linux 8
To uninstall only the gromacs package we can use the following command:
sudo dnf remove gromacs
gromacs Package Contents on Rocky Linux 8
/usr/bin/g_demux.pl
/usr/bin/g_xplor2gmx.pl
/usr/bin/gmx
/usr/bin/gmx_d
/usr/lib/.build-id
/usr/lib/.build-id/33
/usr/lib/.build-id/33/9eff8969e3d64da0d92c44f6d669d248df90ae
/usr/lib/.build-id/3c
/usr/lib/.build-id/3c/a46e6d597a440ba2e1b6bb5429bb1a5bf23804
References
Summary
In this tutorial we learn how to install gromacs on Rocky Linux 8 using yum and dnf.