Cloudified service for molecular dynamics (MD) trajectories analysis using IAM, OneData and Docker

Cloudified service for molecular dynamics (MD) trajectories analysis using IAM, OneData and Docker

This demo gives an overview of a new service for the analysis of molecular dynamics (MD) trajectories that has been developed exploiting INDIGO-DataCloud solutions. Users authenticate to the service via their web browser, using IAM. They are then presented with a simple interface to create a new instance on a local OpenStack cloud. The instance that is created  automatically runs Docker containers with the necessary software tools (AmberTools for MD analysis, NGL for protein structure viewing, Jetty as the HTTPS server, OneClient for cloud storage). OneClient allows the service to transparently access to the pre-computed trajectory files, using the OneData token of the user, via the OneData service. The service provides an interactive display of the results of the analysis. The output files can be stored on the OneData space of the user.

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INDIGO Service used

OneData - Global Data Access