As part of the MCC conference, 7th-11th July at STFC Daresbury Laboratory, we will be running a Molecular Dynamics simulations workshop, to be held on the morning of Thursday 10th July (start time 10am, finishing with lunch at 1pm).

Classical MD is a popular method, used for simulation of many materials systems from the atomistic to the mesoscopic (coarse-grained) and engineering level.  Specifically in the area of materials modelling and simulation (excluding particle in cell – ion beams, and cosmological evolution), there are a number of projects, which implement a combination of components: such as a simulation engine/driver, a system builder, analysis tools, a visualiser, etc., that are used by different communities.  The variety of engines with different capabilities as unique strengths and community specialised functionality, including analysis and visualisation, makes the support and advancement of MD tooling a hard task to sustain by modernising to meet the changing landscape of advancements in hardware heterogeneity and programming languages standards as well as meet the expectations of the next generations of researchers – UI, training, FAIR data, etc. 

MCC has received support by CoSeC to develop and optimise software for the benefit of the communities it represents.  In this meeting it would be good to identify what actions, activities and directions MCC could follow up on with respect to communities’ needs, expectations and future directions to assist the use, deployment, training, data collection and analytics based on MD simulation data (FAIR, machine interpretable, AI-ready).  If we had access to funding for activities in this space, where should we place it to facilitate best the research needs of the MCC members, and UK MD practitioners generally? 

The workshop will feature representatives of communities using MD who will present their experience and highlight the advantages and requirements of the software engines and tools that their communities use. The aim will be to learn what must, should, could and won’t improve in the MD simulations space and where most impact can be achieved across communities.  In the second half of the workshop there will be an open forum and Q&A discussion among all participants, ending in agreed actions. The Q&A will be facilitated by using sli.do and opinion captured using Mentimeter, as well as having an on-line document to capture the discussion.

To register for this additional session, please tick that you will be attending the MD workshop as part of your MCC conference registration using the link on this page.