Maintenance Maintenance

Still everything is up and working well. Happy simulating!

2017-04-03

 

All services are up and running.

2016-12-28

 

Dear Users,

the automatic user mapping crashed and will not be available for the time being.

If you are a new user e.g. from SBDD, please do the following:

1. Log in

2. Create a SAML assertion through the security portlet

3. Write an email to sbdd-ws1617@informatik.uni-tuebingen.de

4. Wait for an response

 

2016-11-26

 

 

 

 

Contact Contact

Write Mail to MoSGrid

We appreciate your questions, suggestions and remarks!

Please email us at contact@mosgrid.de for all communication.

Certificate based login Certificate based login

To login using your grid certificate, ensure that it is installed in your web browser.

Make sure, you are using the same email address for your MoSGrid account as you provided for your certificate generation. You can try to login by clicking the certificate symbol.

If you return to this page, either your certificate is invalid or not properly installed in your web browser, or your registered email address doesn't match any in your certificate, or you had been logged in already.

For additional information visit our Certificate tutorial.Certificate Based Login

Mission Statement Mission Statement

The chemical industry is one of the most research intensive branches of the German economy. 90% of the companies are small or medium-sized companies. Especially these companies are research-oriented compared to their industry sector. High innovation dynamics result in a close cooperation between industry and academic institutes. MoSGrid (Molecular Simulation Grid) shall generate competitive advantages for this industry and science sector through Grid use.

For more details on MoSGrid please see the project description and the aims and background.

The MoSGrid Portal offers access to molecular simulation codes in the domains

  • quantum chemistry
  • molecular dynamics
  • docking

Both experienced users and beginners will be enabled to perform experiments in computational chemistry through this web portal on remote grid resources provided by the academic partners of the project.

This approach renders the local installation of computational chemistry suites or additional software unnecessary!

Submission and retrieval of compute jobs will only require:

  • a modern web browser
  • a valid D-Grid Certificate
  • the membership in the project-related virtual organization

First Steps First Steps

1.Create a MoSGrid Account A personal account is needed to be able to log into the MoSGrid portal.

Click on "Create Account", and fill out the form. It is recommended to use your official email address, which must be used later for the certificate application.

The password will be displayed and mailed to you. You can now login. Please change the password to one you chose.

Unlock your MoSGrid Account2. In order to get access to data and workflows and to perform molecular simulations through the MoSGrid portal, your account needs to be unlocked. To do so, please write a short note to contact@mosgrid.de. Please include the email address you entered during the account creation process.

Unfortunately, due to policy reasons related to the underlying German HPC systems, a user needs to be connected to a German research institute in order to get a German Grid Certificate and thus be permitted to run simulations.

How to Cite MoSGrid How to Cite MoSGrid

Please cite MoSGrid with at least the first publication in any research that uses or extends MoSGrid. There are also several publications on more specific topics that should be referenced, when appropriate (further publications).

J. Krüger*, R. Grunzke*, S. Gesing*, S. Breuers, A. Brinkmann, L. de la Garza, O. Kohlbacher, M. Kruse, W. E. Nagel, L. Packschies, R. Müller-Pfefferkorn, P. Schäfer, C. Schärfe, T. Steinke, T. Schlemmer, K. D. Warzecha, A. Zink and S. Herres-Pawlis: The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations, Journal of Chemical Theory and Computation, 2014, 10(6), 2232–2245.

R. Grunzke, S. Breuers, S. Gesing, S. Herres-Pawlis, M. Kruse, D. Blunk, L. de la Garza, L. Packschies, P. Schäfer, C. Schärfe, T. Schlemmer, T. Steinke, B. Schuller, R. Müller-Pfefferkorn, R. Jäkel, W. E. Nagel, M. Atkinson and J. Krüger: Standards-based Metadata Management for Molecular Simulations, Concurrency and Computation: Practice and Experience, 2014, 26(10), 1744–1759.

S. Gesing*, R. Grunzke*, J. Krüger, G. Birkenheuer, M. Wewior, P. Schäfer, B. Schuller, J. Schuster, S. Herres-Pawlis, S. Breuers, Á. Balaskó, M. Kozlovszky, A. S. Fabri, L. Packschies, P. Kacsuk, D. Blunk, T. Steinke, A. Brinkmann, G. Fels, R. Müller-Pfefferkorn, R. Jäkel and O. Kohlbacher: A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics, Journal of Grid Computing, 2012, 10, 769-790.