GROMACS

GROMACS
Developer(s)University of Groningen
Royal Institute of Technology
Uppsala University[1]
Initial release1991; 33 years ago (1991)
Stable release
2024.2 / 10 May 2024; 5 months ago (2024-05-10)[2]
Repository
Written inC++, C, CUDA, OpenCL, SYCL
Operating systemLinux, macOS, Windows, any other Unix variety
PlatformMany
Available inEnglish
TypeMolecular dynamics simulation
LicenseLGPL versions >= 4.6[3],
GPL versions < 4.6[4]
Websitewww.gromacs.org

GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide.[5][6][7] GROMACS is one of the fastest and most popular software packages available,[8][9] and can run on central processing units (CPUs) and graphics processing units (GPUs).[10] It is free, open-source software released under the GNU Lesser General Public License (LGPL)[3] (GPL prior to Version 4.6).

  1. ^ "The GROMACS development team". Archived from the original on 2020-02-26. Retrieved 2012-06-27.
  2. ^ "Downloads — GROMACS 2024.2 documentation". gromacs.org. Retrieved 2024-05-24.
  3. ^ a b "About GROMACS". gromacs.org. 17 May 2021. Retrieved 2024-05-24.
  4. ^ "About Gromacs". gromacs.org. 16 August 2010. Archived from the original on 2020-11-27. Retrieved 2012-06-26.
  5. ^ "People — Gromacs". gromacs.org. 14 March 2012. Archived from the original on 26 February 2020. Retrieved 26 June 2012.
  6. ^ Van Der Spoel D, Lindahl E, Hess B, Groenhof G, Mark AE, Berendsen HJ (2005). "GROMACS: fast, flexible, and free". J Comput Chem. 26 (16): 1701–18. doi:10.1002/jcc.20291. PMID 16211538. S2CID 1231998.
  7. ^ Hess B, Kutzner C, Van Der Spoel D, Lindahl E (2008). "GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation". J Chem Theory Comput. 4 (2): 435–447. doi:10.1021/ct700301q. hdl:11858/00-001M-0000-0012-DDBF-0. PMID 26620784. S2CID 1142192.
  8. ^ Carsten Kutzner; David Van Der Spoel; Martin Fechner; Erik Lindahl; Udo W. Schmitt; Bert L. De Groot; Helmut Grubmüller (2007). "Speeding up parallel GROMACS on high-latency networks". Journal of Computational Chemistry. 28 (12): 2075–2084. doi:10.1002/jcc.20703. hdl:11858/00-001M-0000-0012-E29A-0. PMID 17405124. S2CID 519769.
  9. ^ Berk Hess; Carsten Kutzner; David van der Spoel; Erik Lindahl (2008). "GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation". Journal of Chemical Theory and Computation. 4 (3): 435–447. doi:10.1021/ct700301q. hdl:11858/00-001M-0000-0012-DDBF-0. PMID 26620784. S2CID 1142192.
  10. ^ "Installation guide". gromacs.org. 10 May 2024. Retrieved 24 May 2024.