Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

               Welcome to the official version of GROMACS!

If you are familiar with Unix, it should be fairly trivial to compile and
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http://manual.gromacs.org/documentation/current/install-guide/index.html

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If you are a developer, or change the source for any other reason, check
out http://www.gromacs.org/Developer_Zone.

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GROMACS is free software, distributed under the GNU Lesser General
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The easiest way to avoid this kind of problems is to get your modifications
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Sorry for the hard wording, but it is meant to protect YOUR reseach results!

                               * * * * *

The development of GROMACS is mainly funded by academic research grants. 
To help us fund development, we humbly ask that you cite the GROMACS papers:

* GROMACS: A message-passing parallel molecular dynamics implementation
  H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  Comp. Phys. Comm. 91, 43-56 (1995)
  DOI: https://doi.org/10.1016/0010-4655(95)00042-E
 
* GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
  molecular simulation
  B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
  J. Chem. Theory Comput. 4 (2008) pp. 435-447
  DOI: https://doi.org/10.1021/ct700301q

* GROMACS 4.5: a high-throughput and highly parallel open source
  molecular simulation toolkit
  Sander Pronk, Szilárd Páll, Roland Schulz, Per Larsson, Pär Bjelkmar,
  Rossen Apostolov, Michael R. Shirts, Jeremy C. Smith, Peter M. Kasson,
  David van der Spoel, Berk Hess, Erik Lindahl.
  Bioinformatics 29 (2013) pp. 845-54
  DOI: https://doi.org/10.1093/bioinformatics/btt055

* Tackling Exascale Software Challenges in Molecular Dynamics Simulations
  with GROMACS
  Szilárd Páll, Mark J. Abraham, Carsten Kutzner, Berk Hess, Erik Lindahl
  In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale,
  Lecture Notes for Computer Science, 8759 (2015) pp. 3–27
  DOI: https://doi.org/10.1007/978-3-319-15976-8_1

* GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
  M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl,
  SoftwareX, 1, (2015), 19-25
  DOI: https://doi.org/10.1016/j.softx.2015.06.001

There are a lot of cool features we'd like to include in future versions,
but our resources are limited. All kinds of donations are welcome, both in 
form of code, hardware and funding! Industrial users who choose to pay
for a license pro bono (it is still LGPL and can be redistributed freely) or
contribute in other ways are listed as GROMACS supporters on our webpages. 
Don't hesitate to contact us if you are interested.


                       Good luck with your simulations!

                              The GROMACS Crew