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GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics simulation package originally developed in the University of Groningen, now maintained and extended at different places, including the University of Uppsala, University of Stockholm and the Max Planck Institute for Polymer Research.
Additional recommended knowledge
The GROMACS project was originally started to construct a dedicated parallel computer system for molecular simulations, based on a ring architecture. The molecular dynamics specific routines were rewritten in the C programming language from the Fortran77-based program GROMOS, which had been developed in the same group. However, many specific elements were added, most notable among these being
The highly optimized code makes GROMACS the fastest program for molecular simulations to date. In addition, support for different force fields and the open source (GPL) nature of the project make GROMACS very flexible. A notable use of GROMACS is in the distributed computing project Folding@home, where it is used extensively in the simulation of protein folding.
The content of this page is based on a recent article (Van der Spoel et al. Journal of Computational Chemistry 26: 1701 (2005))
|This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "GROMACS". A list of authors is available in Wikipedia.|