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 is free software, distributed under the GNU General Public License.
-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.
+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
* 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
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 (2013)
- DOI: 10.1093/bioinformatics/btt055
+ 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 at gromacs@gromacs.org if you are interested.
+Don't hesitate to contact us if you are interested.
Good luck with your simulations!
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff