GROMACS: Fast, Free and Flexible MD

GROMACS Binaries

Friday, 09 September 2005

Here we provide ready-to-install Linux and OS X packages.

These files install the GROMACS binaries under /usr/local/bin, libraries in /usr/local/lib, and all the GROMACS data files in /usr/local/share/gromacs.

For single-processor usage, you only need the gromacs package, and the normal fftw package from the other software page unless it is already installed.

To do development with the GROMACS libraries you also need the corresponding devel packages. In case you are interested in read-only access to the CVS repository you can check these instructions.

Most Gromacs-3.3 packages are built on CentOS 4, but the PPC64 versions are generated on SuSE Linux 9.0. If they don't work on your system we recommend downloading the source RPM file. Install it and go to /usr/src/redhat/SPEC as root. You can then build your own binary RPM files with the command "rpmbuild -bb gromacs.spec" (older versions of redhat used "rpm" instead of "rpmbuild".

Version 3.3.3

Packages are currently being created - have patience if the links don't work!

CentOS 4 / x86-64:

Version 3.3.2

Packages are currently being created - have patience if the links don't work!

CentOS 4 / i386:

CentOS 4 / x86-64:

CentOS 4 / ia64:

SuSE Linux Enterprise Server 9 / PowerPC64 (w. Altivec):

Gromacs works great with MPI on this system too, but because of RPM build issues with LAM and shared libraries we cannot provide a package right now. Build it from source instead!

Mac OS X 10.4

gromacs-3.3.2.pkg.tgz

Source tarball and RPMs:

Older 3.3 versions

You may find some binaries at the ftp site and the source code is of course available as well.

Version 3.2

Version 3.1

Version 3.0

These packages will not work with Redhat versions prior to 7.0. In that case you will have to compile Gromacs yourself from the source code (it's not hard).
We don't provide debian packages (yet), but you can install the RPM files with the 'alien' tool on debian. You might get warnings about shared library paths not being found during the conversion, but the resulting installation is perfectly ok. You might have to add /usr/local/lib to /etc/ld.so.conf, though.

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