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GROMACS molecular dynamics sim, development kit

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.

This package contains header files and static libraries for development purposes, plus sample Makefiles. Development components for MPI-enabled GROMACS builds also require their respective packages.

Package version:4.5.5-2


Once installed, this directory contains a Makefile and 
a small program that you could use as a template when 
writing your own analysis software.

A Makefile.arch is created for each architecture you install 
with the correct paths and libraries. You will have to link
(or copy) the correct makefile to "Makefile" or use the -f 
option to gmake in order to select a makefile.



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
  * source/format: Move to 3.0 (quilt).  Adjust patches accordingly.


This Debian-packaged version of GROMACS was assembled by Nicholas Breen
<> from the original sources at .

There have been a number of key GROMACS developers across its history.
The current developers are:

    * David van der Spoel <>
    * Berk Hess <>
    * Erik Lindahl <>

Former contributors include:


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