Monday, May 4, 2015

Installing GROMACS 5.0.4 on Ubuntu 14.04 using cmake



Install necessary packages:

sudo apt-get install cmake
sudo apt-get install build-essential
sudo apt-get install libboost-dev libxml2-dev

sudo apt-get install libfftw3-dev libfftw3-doc



1. download gromacs source gromacs-5.0.4.tgz
2. cd ~/Downloads
3. tar -xvzf gromacs-5.0.4.tgz
4. mkdir build
5. cd build
6. sudo cmake .. -DCMAKE_C_COMPILER=/usr/bin/gcc                                                                  -DCMAKE_CXX_COMPILER=/usr/bin/g++    -DGMX_BUILD_OWN_FFTW=ON

7. sudo make

8. sudo make install