Installing Gromacs and Lammps

FFTW:

./configure –enable-float –enable-shared –enable-sse2
make -j N
make install

===

Gromacs:

$ tar xvfz gromacs-x.y.z.tar.gz
$ ls
gromacs-x.y.z
$ mkdir build
$ cd build
$ cmake ../gromacs-x.y.z -DCMAKE_INSTALL_PREFIX=/home/yourUser/opt/gromacs.x.y.z -DGMX_CPU_ACCELERATION=SSE2 -DGMX_SIMD=SSE2
$ make -j N
$ make install

===

LAMMPS:

$ git clone git://git.lammps.org/lammps-ro.git LAMMPS
$ make yes-molecule
$ makeĀ mpi

===

To theĀ .bashrc add:

#Gromacs

source /home/yourUser/opt/gromacs.x.y.z/bin/GMXRC
#or source /your/installation/prefix/here/bin/GMXRC

#LAMMPS
export LD_LIBRARY_PATH=~/LAMMPS/src:$LD_LIBRARY_PATH
export PATH=~/LAMMPS/src:$PATH