CCPBioSim Training Week
Event Details
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, sarah.fegan@stfc.ac.uk