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Molecular dynamics simulator, with building and analysis tools

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

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 <>.

Package version:4.0.7-3


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


               Welcome to the Debian version of GROMACS!

There are no significant changes to the installation or use between version 
3.1 and 3.0, so if you're already used to 3.0 you can just go ahead and update.
A lot of things changed with version 3.0, though. Not only is the code 
significantly faster, but we also introduced a completely new installation
process and licensed the package unde


gromacs (4.0.7-3) unstable; urgency=low

  * New patch 03_autoconf_bashisms.dpatch: Eliminate two bashisms (test ==
    instead of =) in, permitting use with dash instead.
  * patches/30_git_release-4.0-patches.dpatch: Update to commit

 -- Nicholas Breen <>  Tue, 25 May 2010 19:30:48 -0700

gromacs (4.0.7-2) unstable; urgenc


Current developers:

David van der Spoel <>
Berk Hess <>
Erik Linda


This Debian-packaged version of GROMACS was assembled by Nicholas Breen
<> from the or

Browse inside gromacs_4.0.7-3_i386.deb

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         [DIR]usr/ (3)  65535+ mirrors

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