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.
Category: Software
Examples of software, which has been and is used or developed by specialists for applied computer simulation services in Switzerland for industrial R&D applications. It can be commented or discussed here or the platform may be used to inform about enhancements made or provided.
The MedeA Software Platform
Innovation from integration.
The journey of MedeA takes you from simulation to analysis to decision. A powerful productivity tool, MedeA brings everything you need together in one place. With MedeA you can calculate all of the materials properties seamlessly, saving you time and putting all the data that you need in your hands.
Power of prediction.
Think of the implications of being able to predict the physical and chemical properties of many materials combinations. That is what MedeA can help you do.
MedeA’s network architecture helps you to:
- Search and retrieve over 500,000 entries of materials data.
- Enable the calculation of tens of thousands of cases.
- Build models of interfaces between materials with a user-friendly interface.
- Compute mechanical, thermal, catalytic, electrical and magnetic properties of materials.
- Visualize and analyze results.
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.