MD Simulations with Gromacs

Overview

This page is intended to serve as a resource for those interested in doing MD Simulations with Gromacs.

Set-Up

The first step is to download the Gromacs software. This can be done by navigating to the Gromacs Documentation page, found here and then clicking on Download under the most recent version. This one is currently 2019.1.

The next step is to click on the link next to "as http".

The installation guide can be found here. I provide this because this is a process that is operating system specific, so I will focus my Set-Up instructions for those that are working on Mac OS.

Now that you have hopefully downloaded a .tar of the Gromacs software, you will have to "unzip" the tar ball. This can be done by opening a terminal and typing the following:

    cd Downloads
    tar xfz gromacs-2019.tar

Note that the "gromacs-2019.tar" should reflect whatever the name of your downloaded file is. Next, you navigate to the directory that you have just created by typing:

    cd Gromacs-2019
    mkdir build
    cd build
    cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
    make
    make check
    sudo make install
    source /usr/local/gromacs/bin/GMXRC