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gromacs

Molecular dynamics simulator, with building and analysis tools

Variants:
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 <http://www.gromacs.org/content/view/12/176/>.

Homepage:
Package version:4.0.7-3
Architecture:i386
Distribution:Debian
Filename:gromacs_4.0.7-3_i386.deb

/usr/share/doc/gromacs/README.Debian

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
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/usr/share/doc/gromacs/README.gz

               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
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/usr/share/doc/gromacs/changelog.Debian.gz

gromacs (4.0.7-3) unstable; urgency=low

  * New patch 03_autoconf_bashisms.dpatch: Eliminate two bashisms (test ==
    instead of =) in configure.ac, permitting use with dash instead.
  * patches/30_git_release-4.0-patches.dpatch: Update to commit
    36df279783944c11d1ba43936ea820f8e6003ffd.

 -- Nicholas Breen <nbreen@ofb.net>  Tue, 25 May 2010 19:30:48 -0700

gromacs (4.0.7-2) unstable; urgenc
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/usr/share/doc/gromacs/AUTHORS

Current developers:

David van der Spoel <spoel@gromacs.org>
Berk Hess <hess@gromacs.org>
Erik Linda
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/usr/share/doc/gromacs/copyright

This Debian-packaged version of GROMACS was assembled by Nicholas Breen
<nbreen@ofb.net> from the or
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