If you are familiar with Unix, it should be fairly trivial to compile and
install GROMACS. GROMACS uses only the CMake build sytem, and our
installation guide can be found at
-http://www.gromacs.org/Documentation/Installation_Instructions.
+http://manual.gromacs.org/documentation/current/install-guide/index.html
Of course we will do our utmost to help you with any problems, but PLEASE
READ THE INSTALLATION INSTRUCTIONS BEFORE CONTACTING US!
* 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: 10.1016/0010-4655(95)00042-E
+ 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: 10.1021/ct700301q
+ DOI: https://doi.org/10.1021/ct700301q
* GROMACS 4.5: a high-throughput and highly parallel open source
molecular simulation toolkit
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: 10.1093/bioinformatics/btt055
+ 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,
- 8759 (2015) pp. 3–27
- DOI: 10.1007/978-3-319-15976-8_1
+ 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