BioExcel CoE Newsletter #5

Dear reader,

It's been an exciting month for BioExcel and officially a year since we started!

We had two major community events in Barcelona last month - the workflows workshop and the GROMACS hackathon. At the workflows workshop we presented several of the most popular platforms and managers for automation - Galaxy, KNIME and Taverna; the powerful managers for large-scale deployment Copernicus and pyCOMPS; as well as our new friends from CWL and NextFlow. After the tutorials, the participants had the opportunity to bring up their own problems and get help from the experts. The hackathon brought together the core GROMACS team with many external developers for three days of productive hacking. We'll do it again next year so stay tuned! And if you haven't updated your favourite MD engine yet, we have two patch releases for GROMACS 2016.1 and 5.1.4!

We continued with our webinar series. If you ever wondered how to squeeze the most out of your HPC cluster with GROMACS, this webinar is the definitive guide! Predicting binding affinities isn't a trivial task but the PRODIGY server makes is much more simple. Large-scale analysis on a cloud infrastructure isn't something one would do lightly, but we have it covered with this webinar in case you really want to.

This week we have a special webinar on defining the training needs of researchers in the field of computational biomolecular research. Many of the core aspects of the training program will be presented at the webinar, which will be useful for training professionals (lecturers, experts) in other fields of computational research.

And if you ever hit a roadblock with any of our supported codes, don't forget the support forums at We're happy to answer your questions!

Rossen Apostolov
BioExcel Manager


* You are receiving this mail either because you subscribed for the BioExcel's newsletter through the website or you attended one of our webinar events. Since we are organizing regularly more of the latter, we thought you'd like to know about them. You can, of course, always unsubscribe (link is at the bottom) but we hope you'd like to stay in touch.

Webinar #9: Defining training requirements for biomolecular researchers with high computational needs (2016-11-23)

Webinar #9: Defining training requirements for biomolecular researchers with high computational needs (2016-11-23)

The 9th webinar in BioExcel's webinar series on computational methods and applications for biomolecular research will take place on 23rd November 2016. Vera Matser and Cath Brooksbank from EMBL-EBI will talk about the work that is underway to define training requirements for biomolecular researchers with high computational needs. BioExcel webinars include an audience Q&A session during which attendees can ask questions and make suggestions. This is the first webinar …

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---, is a forum to support the community for computational biomolecular research in academia and industry, with particular focus on biomolecular simulation and modelling and using high-performance computing (HPC) and high-throughput computing (HTC). Anyone is free to register (sign in with email or your Google/GitHub/Yahoo account), please feel free to ask questions and contribute to the existing threads! …

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