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It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.
GROMACS offers entirely too many features for a brief description to do it justice. A more complete listing is available at <http://www.gromacs.org/content/view/12/176/>.
Welcome to the Debian version of GROMACS! If you are familiar with unix, it should be fairly trivial to compile and install GROMACS. Installation instructions are available in the INSTALL.* files (there is one for automake users, INSTALL.automake and one for cmake users, INSTALL.cmake). A more extended step-by-step guide can be found on our website http://www.gromacs.org . Of c more»
GROMACS for Debian ------------------ The basic 'gromacs' package contains only single-threaded binaries. For multiple threads or machines, you will need the MPI-enabled version of mdrun. Depending on your MPI implementation of choice, install either the 'gromacs-openmpi' or 'gromacs-mpich'. If you are setting up an MPI installation for the first time and have no existing preference, then 'grom more»
gromacs (4.5.5-2) unstable; urgency=low [ Andreas Tille ] * debian/upstream: - copied citations from tasks/bio to debian/upstream - make last citation conform to BibTeX syntax [ Nicholas Breen ] * Update to current release-4.5-patches git (f361fa9c) via addition of patches/10_release-4.5-patches.patch. * source/format: Move to 3.0 (quilt). Adjust patches accordingly. * more»
Current developers: David van der Spoel <email@example.com> Berk Hess <firstname.lastname@example.org> Erik Linda more»
This Debian-packaged version of GROMACS was assembled by Nicholas Breen <email@example.com> from the or more»