GROMACS on Ubuntu

This guide will help the user understand how to compile, install, and use GROMACS on their own Ubuntu workstation. If you are using another platform, please refer to the appropriate documentation or contact Benjamin Alldritt for assistance.

Step-by-step guide

Requirements

To compile GROMACS, you will need the following software:

• Fortran compiler (gfortran)
• C compiler (gcc)
• C++ compiler (g++)
• CMake
• MPI
• BLAS
• LAPACK
• FFTW
• LibXML

Ubuntu 12.04 (64 bit)

1. Install the required packages:

   sudo add-apt-repository ppa:ubuntu-sdk-team/ppa && sudo apt-get update
   sudo apt-get install cmake gfortran g++ libmpich2-dev libblas-dev liblapack-dev libfftw3-dev libxml2-dev

2. Download the latest version of the GROMACS source code and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/gromacs
   cd ${HOME}/software/gromacs
   wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0.tar.gz
   tar -xvzf gromacs-5.0.tar.gz
   cd gromacs-5.0
   mkdir build
   cd build

3. Compile, test, and run GROMACS.

   cmake .. -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=${HOME}/software/gromacs
   make
   make install

Ubuntu 14.04 (64 bit)

1. Install the required packages:

   sudo apt-get install cmake gfortran g++ libmpich2-dev libblas-dev liblapack-dev libfftw3-dev libxml2-dev

2. Download the latest version of the GROMACS source code and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/gromacs
   cd ${HOME}/software/gromacs
   wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0.tar.gz
   tar -xvzf gromacs-5.0.tar.gz
   cd gromacs-5.0
   mkdir build
   cd build

3. Compile, test, and run GROMACS.

   cmake .. -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=${HOME}/software/gromacs
   make
   make install

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