Install GROMACS

1. Install FFTW

1.1. Download FFTW package from http://www.fftw.org/

1.2. So, to install both the single- and double-precision libraries on the

same machine, you would do:

./configure --enable-type-prefix [ other options ]

make

sudo make install

sudo make clean

./configure --enable-float --enable-type-prefix [ other options ]

make

sudo make install

2. Install GROMACS

2.1 Download GROMACS

2.2 Configure/install

sudo ./configure --enable-mpi --program-suffix=_mpi --with-fft=fftw2 (If you want to compile an MPI parallel version of GROMACS, and if your fftw version is 2)

make mdrun

sudo make install-mdrun

sudo make links

http://www.gromacs.org/Documentation/Installation_Instructions

FFTW: install both the single- and double-precision libraries on the same machine

1. Download FFTW package from http://www.fftw.org/

2. So, to install both the single- and double-precision libraries on the

same machine, you would do:

./configure --enable-type-prefix [ other options ]

make

sudo make install

sudo make clean

./configure --enable-float --enable-type-prefix [ other options ]

make

sudo make install

Ref:http://techpubs.sgi.com/library/tpl/cgi-bin/getdoc.cgi?coll=fw&db=info&fname=/usr/freeware/info_tpl/fftw/fftw_71.html