* 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