GROMACS

If you are familiar with Unix, it should be fairly trivial to compile and install GROMACS. GROMACS uses only the CMake build system, and our installation guide can be found at Visit for discussions and advice. Report bugs at Of course we will do our utmost to help you with any problems, but PLEASE READ THE INSTALLATION INSTRUCTIONS BEFORE CONTACTING US! There are also several other online resources available from the homepage, and special information for developers. GROMACS is free software, distributed under the GNU Lesser General Public License, version 2.1 However, scientific software is a little special compared to most other programs. Both you, we, and all other GROMACS users depend on the quality of the code, and when we find bugs (every piece of software has them) it is crucial that we can correct it and say that it was fixed in version X of the file or package release. For the same reason, it is important that you can reproduce other people's result from a certain GROMACS version. The easiest way to avoid this kind of problems is to get your modifications included in the main distribution. We'll be happy to consider any decent code. If it's a separate program it can probably be included in the contrib directory straight away (not supported by us), but for major changes in the main code we appreciate if you first test that it works with (and without) MPI, threads, double precision, etc. 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: 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: 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: 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: