A new GROMOS after 15 years

Yesterday, after 15 years a new official release of GROMOS (in C++) has seen light of the day. All informations are available on this website: www.gromos.net
GROMOS11 relies on 30 years of scientific research for biomolecular simulation (soft matter). Primarily, in contrast to other packages it has to suit the needs of the scientific community.
The models (force-fields) have been further developed over decades and are highly specialised for proteins, sugars and lipids. In contrast to simpler models, they are fitted on experimental thermodynamical data of liquids and not on structures in vacuum.
We from xirrus have developed with GROMOS96, respectively worked on its models earlier and own a life long license.

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GROMOS and Gromacs

For historical reasons these two software-packages are related, although there development has become quite different nowadays. The GRO they have common in name in both cases goes back to the origin of the University of Groningen in the Netherlands.
GROMOS was an initiative of Prof. Herman J. C. Berendsen and Wilfred van Gunsteren and was already in the version of GROMOS85 an attempt and with GROMOS87 a succes for the simulation of biological molecules. After the move of Prof. van Gunsteren to ETH Zurich the package GROMOS96 and even its current successor was developped in Zurich. GROMOS is available commercially and for a symbolic fee also to the academic world. It has been challenged by its professional application in basic sciencific research, but requests for a large amount of detailed knowledge by its users. We at xirrus know about the advantages of the models of GROMOS96 and apply them as we require. Additionally we develop our own parameter sets. Gromacs has been initiated in the more quiet phases of GROMOS-application and has been branched off as individual package completely. The focus has been set to Open Source and always speed optimisation and method implementation was in the foreground. Gromacs has like any other package its own flaws. Numerous tricks are necessary to let a complex system run as we’d like to design it. But Gromacs runs on nearly all CPU architectures without much complications when the set-up could be established.