Computational chemistry

Modelling, simulation and analysis of biomolecular systems

Requirements

Before diving into this topic, we recommend you to have a look at:

Galaxy instances

You can use a public Galaxy instance which has been tested for the availability of the used tools. They are listed along with the tutorials above.

You can also use the following Docker image for these tutorials:

docker run -p 8080:80 quay.io/galaxy/computational-chemistry-training

NOTE: Use the -d flag at the end of the command if you want to automatically download all the data-libraries into the container.

It will launch a flavored Galaxy instance available on http://localhost:8080. This instance will contain all the tools and workflows to follow the tutorials in this topic. Login as admin with password password to access everything.

Maintainers

This material is maintained by:

Christopher BarnettChristopher Barnett, Tharindu SenapathiTharindu Senapathi, Simon BraySimon Bray, Björn GrüningBjörn Grüning

For any question related to this topic and the content, you can contact them or visit our Gitter channel.

Contributors

This material was contributed to by:

Christopher BarnettChristopher Barnett, Tharindu SenapathiTharindu Senapathi, Simon BraySimon Bray, Björn GrüningBjörn Grüning

References