The CCPBioSim Training Week 2024 will be 5 days of workshops from Monday 2 September to Friday 6 September 2024. This will be a hybrid format event, with the in-person component in the Hicks Building at the University of Sheffield, UK and the online component on Zoom.

Workshops

Preliminary programme

Monday 9:30 am – 5pm : Software Skills

    Learn about using environments and software package managers for installing the software you need to use. Then we will cover the basics of version control and a quick introduction to code quality and testing.

Tuesday 9:30 am – 5pm : PSDI and Aiida for Reproducible Simulations

    Learn about the Physical Sciences Data Infrastructure project and using Aiida to run reproducible simulations with the data provenance needed to work towards FAIR data.

Wednesday 9:30 am – 12:30pm : Introduction to ChemShell

    This workshop will introduce QM/MM calculations and the first steps in using ChemShell as a tool for running multiscale simulations.

Wednesday 2pm – 5pm : Introduction to MDANSE

    MDANSE is a software tool for Molecular Dynamics Analysis of Neutron Scattering Experiments. This workshop will demonstrate a set of tutorials and examples illustrating the capabilities of the software.

Thursday 9:30am – 5pm : Intermediate and Advanced MDAnalysis

    This workshop will build on basic MDAnalysis skills to learn about building more complex analysis scripts. Please feel free to bring your own systems and problems to get help from the experts.

Friday 9:30am – 12:30pm : OpenMM

    This workshop will introduce OpenMM for running molecular dynamics simulations including the ability to use custom and machine learning potentials.

Registration

Places are limited to 30 in-person and 30 online. You can select and register for just the days that you can / want to attend. If your circumstances change after you have registered, please use the link in your confirmation email to cancel your registration so that someone else can have the place.

Lunch is included for in-person participants on all five days. Travel and accommodation are not included.

Cost: £10 per day

Deadline: 9 August 2024 for in-person attendance. Online registration is full.

Link to registration page here.

Contact

If you have any questions about this workshop please email: Sarah Fegan, This email address is being protected from spambots. You need JavaScript enabled to view it.