Thursday, March 22, 2012

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


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