1
2 Welcome to the official version of GROMACS!
3
4If you are familiar with Unix, it should be fairly trivial to compile and
5install GROMACS. GROMACS uses only the CMake build sytem, and our
6installation guide can be found at
7http://manual.gromacs.org/documentation/current/install-guide/index.html
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9Of course we will do our utmost to help you with any problems, but PLEASE
10READ THE INSTALLATION INSTRUCTIONS BEFORE CONTACTING US!
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12There are also several other online resources available from the homepage,
13and special information for developers.
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15If you are a developer, or change the source for any other reason, check
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18 * * * * *
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20GROMACS is free software, distributed under the GNU Lesser General
21Public License, version 2.1 However, scientific software is a little
22special compared to most other programs. Both you, we, and all other
23GROMACS users depend on the quality of the code, and when we find bugs
24(every piece of software has them) it is crucial that we can correct
25it and say that it was fixed in version X of the file or package
26release. For the same reason, it is important that you can reproduce
27other people's result from a certain GROMACS version.
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29The easiest way to avoid this kind of problems is to get your modifications
30included in the main distribution. We'll be happy to consider any decent
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36If you still want to distribute a modified version or use part of GROMACS
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44 * * * * *
45
46The development of GROMACS is mainly funded by academic research grants.
47To help us fund development, we humbly ask that you cite the GROMACS papers:
48
49* GROMACS: A message-passing parallel molecular dynamics implementation
50 H.J.C. Berendsen, D. van der Spoel and R. van Drunen
51 Comp. Phys. Comm. 91, 43-56 (1995)
52 DOI: https://doi.org/10.1016/0010-4655(95)00042-E
53
54* GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
55 molecular simulation
56 B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
57 J. Chem. Theory Comput. 4 (2008) pp. 435-447
58 DOI: https://doi.org/10.1021/ct700301q
59
60* GROMACS 4.5: a high-throughput and highly parallel open source
61 molecular simulation toolkit
62 Sander Pronk, Szilárd Páll, Roland Schulz, Per Larsson, Pär Bjelkmar,
63 Rossen Apostolov, Michael R. Shirts, Jeremy C. Smith, Peter M. Kasson,
64 David van der Spoel, Berk Hess, Erik Lindahl.
65 Bioinformatics 29 (2013) pp. 845-54
66 DOI: https://doi.org/10.1093/bioinformatics/btt055
67
68* Tackling Exascale Software Challenges in Molecular Dynamics Simulations
69 with GROMACS
70 Szilárd Páll, Mark J. Abraham, Carsten Kutzner, Berk Hess, Erik Lindahl
71 In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale,
72 Lecture Notes for Computer Science, 8759 (2015) pp. 3–27
73 DOI: https://doi.org/10.1007/978-3-319-15976-8_1
74
75* GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
76 M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl,
77 SoftwareX, 1, (2015), 19-25
78 DOI: https://doi.org/10.1016/j.softx.2015.06.001
79
80There are a lot of cool features we'd like to include in future versions,
81but our resources are limited. All kinds of donations are welcome, both in
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85Don't hesitate to contact us if you are interested.
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87
88 Good luck with your simulations!
89
90 The GROMACS Crew
91