Open-sourced format designed to simulate chemical properties
GROMACS
Developer(s)
University of Groningen Royal Institute of Technology Uppsala University[1]
Initial release
1991; 33 years ago (1991)
Stable release
2023.3
/ 19 October 2023; 6 months ago (2023-10-19)[2]
Repository
gitlab.com/gromacs/gromacs.git
Written in
C++, C, CUDA, OpenCL, SYCL
Operating system
Linux, macOS, Windows, any other Unix variety
Platform
Many
Available in
English
Type
Molecular dynamics simulation
License
LGPL versions >= 4.6, GPL versions < 4.6[3]
Website
www.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.[4][5][6] GROMACS is one of the fastest and most popular software packages available,[7][8] and can run on central processing units (CPUs) and graphics processing units (GPUs).[9] It is free, open-source software released under the GNU General Public License (GPL),[3] and starting with version 4.6, the GNU Lesser General Public License (LGPL).
^ ab"About Gromacs". gromacs.org. 16 August 2010. Retrieved 2012-06-26.
^"People — Gromacs". gromacs.org. 14 March 2012. Retrieved 26 June 2012.
^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.
^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.
^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.
^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.
^"GPUs — Gromacs". gromacs.org. 20 January 2012. Retrieved 26 June 2012.
VisIt VOTCA LAMMPS The GROMACS development team "Gromacs Downloads". gromacs.org. Retrieved 2023-11-01. "About Gromacs". gromacs.org. 16 August 2010. Retrieved...
interchange format) OpenCV computer vision library Robot Operating System Gromacs molecular dynamics simulation package Google Test UI is a software tool...
to their own needs. The GROMACS file format family was created for use with the molecular simulation software package GROMACS. It closely resembles the...
receive offload, in computer networking GRO structure file format, used by GROMACS Girona–Costa Brava Airport (IATA code), Spain J. Douglas Galyon Depot (Station...
SYCL through MLIR which is backed by the Inteon company. Gromacs: SYCL 2020 is Part of Gromacs Version 2021. use in automotive industry for autonomous...
favour of automake. grompp, a preprocessor for simulation input files for GROMACS (a fast, free, open-source code for some problems in computational chemistry)...
statistics VOTCA-CSG can use multiple molecular dynamics package incl. GROMACS, DL_POLY, ESPResSo, ESPResSo++, LAMMPS and HOOMD-blue for sampling. VOTCA-CTP...
Lemkul JA, et al. (January 2016). "CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive...
gravitational waves. Folding@home uses AVX on calculation cores implemented with GROMACS library. Helios uses AVX and AVX2 hardware acceleration on 64-bit x86 hardware...
MCPRO programs developed by Jorgensen. Other packages such as TINKER, GROMACS, PCMODEL, Abalone, LAMMPS, Desmond and NAMD also implement OPLS force fields...
software from other communities is often useful for materials science, e.g. GROMACS developed within computational biology. All major materials science conferences...
and a contributor to more than a hundred open-sources projects including Gromacs, LAMMPS and Gentoo Linux. His most-cited publications concern multi-scale...
improving convergence to a global optimum. Abalone ACEMD AMBER CHARMM Desmond GROMACS LAMMPS RASPA-2.0 Orac Bennett acceptance ratio Swendsen RH and Wang JS...
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