The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
GROMACS: Fast, flexible, and free
Abstract
This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum‐chemical packages (MOPAC, GAMES‐UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1701–1718, 2005
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Computer Simulation of Liquids
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Constructing the equilibrium ensemble of folding pathways from short off-equilibrium simulations
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Metadata
- Authors
- Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2005-10-06
- Volume
- 26
- Issue
- 16
- Pages
- 1701-1718
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2171268876
- Cited by
- 19,182
- References
- 6
- FWCI
- 134.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005). GROMACS: Fast, flexible, and free. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.20291
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