In bioinformatics, GROMACS is one of the most popular Molecular Dynamics simulation software with loads of features built-in. Installing GROMACS Version 5.x.x+ can be a tedious and cumbersome process on Ubuntu, especially if you are just starting out. For beginners, installing and getting GROMACS to work is more challenging due to unfamiliarity with Linux commands and GROMACS dependencies. Also, the installation instructions for version 5+ available on the GROMACS website does not seem to work first hand.
In this quick tutorial, I will teach you how to install Gromacs on Ubuntu 14.04 LTS. It is expected to work on any version of Ubuntu. Post in comments if you face any problem.
I will also explain the meanings of different commands alongside.
To install GROMACS 5+, log into your Ubuntu system, and open a terminal by pressing Ctrl+Alt+T together.
You need a good internet connection as we will have to download various dependencies during the installation process. To install Gromacs, we need the following software installed on our system:
- A C & C++ Compiler which comes built-in with Ubuntu.
- CMake – A linux software to make binaries
- BuildEssential – It is a reference for all the packages needed to compile a package.
- FFTW Library: a library used by Gromacs to compute discrete Fourier transform
- DeRegressionTest Package
If you have freshly installed Ubuntu, don’t forget to update your repository information and software packages in your system. Press Ctrl+Alt+T and a terminal will open up. In the terminal, type:
sudo apt-get update
sudo apt-get upgrade
The first step in installing Gromacs is to get cmake, In the terminal, type:
sudo apt-get install cmake
If asked “After this operation, 16.5 MB of additional disk space will be used. Do you want to continue?”, Press y and then press Enter.
Easy Method Update: 2019
To make it even more easier to install Gromacs, We have created an installer for you. If the following installer doesn’t work, you can proceed with the normal method
make installer executable
chmod +x gromacs-installer.sh
When download and installation finishes up, you can check the version of cmake by the following command
Next, we need to install build-essential with this command
sudo apt-get install build-essential
Before we go any further, it is good to know the path of our current working directory, in the terminal, type:
Note down the path it shows, it is very important and will be used during real gromacs installation.
Now that we have cmake in place and we know the working directory. It’s time to download the Regression Tests Package. It is possible to automatically download this package during installation, but most of the time it throws me an error stating that the location of the file has changed, so let us do it the hard way to avoid any problem during installation. Copy and Paste the following commands in your terminal (Right Click to paste or Ctrl+shift+V). It basically downloads the file and saves it in your downloads folder.
We have the Regression test package in our downloads folder as a compressed tar.gz archive, let us extract it with
tar xvzf regressiontests-5.1.1.tar.gz
Now we need Fourier Transform Library on our system. You can download it on fftw.org or install it from repository with this following command
sudo apt-get install libfftw3-dev
Okay, Let us now download GROMACS 5.1.1 with this command, Alternatively, you can download the latest version from GROMACS website.
Now extract GROMACS archive
tar xvzf gromacs-5.1.1.tar.gz
Now move inside the Gromacs folder,
Create a directory called “Build” where we will keep our compiled binaries
move inside the build directory
It’s time to make Gromacs, Replace “pwdpath” with the path of working directory that you have noted earlier in the following command:
sudo cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DREGRESSIONTEST_PATH="PUT YOUR PWD PATH HERE WITHOUT QUOTES"/Downloads/regressiontests-5.1.1
Note: There is no space after any = (assignment operator) and there are no quote symbols. If you get “There is no CMakeList file in specified location”, then please check for space or incorrect path.
If everything goes well, the message in your terminal will say “Generating Done. Build files written… “. If not, make sure you have replaced the pwd path in command with the path of your home directory. If you have forgotten it, just open another terminal and type pwd.
Now let’s first check and make the real thing..
sudo make install
Now, It may take some time depending on your configuration. After completion, execute it:
After the successful installation, you may check the version of your Gromacs with a command to make sure the installation finished as expected.
gmx pdb2gmx --version
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